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2024
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Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Nuclear Quantum Effects in Gas-Phase Ethylene Glycol

, Authors: Mrinal Arandhara, Sai Ramesh
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-l17bl
 
Category: Catalysis
,
Working Paper
, Title:

Radical Bifunctionalization of Alkenes with Arylsulfonylacetate as Bifunctional Reagent via Photoredox Radical Addition/Smiles Rearrangement Cascade

, Authors: Chonglong He, Yulong Wang, Zichen Yan, Keyuan Zhang, Min Wang, Xin-Hua Duan, Le Liu
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-gq98v
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Photoluminescent detection of lead dust in gunshot residue

, Authors: Arno van der Weijden, Kendra Adelberg, Lukas Helmbrecht, Arian van Asten, Willem Noorduin
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-gz27t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Martini on the Rocks: Can a Coarse-Grained Force Field Model Crystals?

, Authors: A. Najla Hosseini, David van der Spoel
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-r0mnp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ultrafast Halogen Dance Reactions Enabled by Catalytic Potassium Hexamethyldisilazide

, Authors: Kengo Inoue, Atsunori Mori, Kentaro Okano
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2023-n89mz-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Numerical representations of AB-type copolymer complexes: Analysis of 1H NMR chemical shift patterns in terms of a Smith-Cantor set

, Authors: Howard Colquhoun, Ricardo Grau-Crespo
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-q0qts
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Observing Long-lived Photogenerated Holes in Cobalt Oxyhydroxide Oxygen Evolution Catalysts

, Authors: Ruben Mirzoyan, Alec Follmer, Ryan Hadt
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-14dr7
 
Category: Materials Science
,
Working Paper
, Title:

Some features of photoelectrophysical properties of new photosensitive composites based on naphthalimide-containing copolymer sensitized by organic dyes

, Authors: Irina Savchenko, Sergey Studzinsky, Hanna Solodukha, Iryna Davidenko, Olena Mokrinska, Valeriy Pavlov, Nicolay Chuprina, Victor Kravchenko
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-n4k20
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

High-speed cryo-microscopy proves that ice-nucleating proteins of Pseudomonas syringae trigger freezing at hydrophobic interfaces

, Authors: Paul Bieber, Nadine Borduas-Dedekind
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2023-m016b-v2
 
Category: Materials Science
,
Working Paper
, Title:

A Closed Bipolar Electrochemical Cell for the Interrogation of BDD Single Particles: Electrochemical Advanced Oxidation

, Authors: Anna Dettlaff, Joshua Tully, Georgia Wood, Deep Chauhan, Ben Breeze, Lijiang Song, Julie Macpherson
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-dv24j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery

, Authors: Colm Burke, Hesam Makki, Alessandro Troisi
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-sch7d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoinduced Copper-Catalyzed Cross-Coupling of Acylsilanes with Azoles

, Authors: Long Zheng, Ying-Chao Li, Yichen Wu, Peng Wang
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-6x3q7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Oxidative Transformation of Nafion-Related Fluorinated Ether Sulfonates: Comparison with Legacy PFAS Structures and Opportunities of Acidic Persulfate Digestion for PFAS Precursor Analysis

, Authors: ZEKUN LIU, Bosen Jin, Tianchi Liu, JInyu Gao, Yujie Men, Jinyong Liu
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-bf44n
 
Category: Materials Science
,
Working Paper
, Title:

Poly(L-glutamic acid) augments the transfection performance of lipophilic polycations by overcoming tradeoffs among cytotoxicity, pDNA delivery efficiency, and serum stability

, Authors: Ram Prasad Sekar, Jessica L. Lawson, Aryelle R.E. Wright, Caleb McGrath, Cesar Schadeck, Praveen Kumar, Jian Tay, Joseph Dragovan, Ramya Kumar
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-dw6bb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of the Zwitterionic Trisaccharide Repeating Unit of Fusobacterium nucleatum ATCC 51191 O-antigen

, Authors: Aishwarya Shelke, Amar Kumar Mishra, Bhaswati Ghosh, Roberta Marchetti, Alba Silipo, Suvarn Kulkarni
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-xplqh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multistate, polarizable QM/MM embedding scheme based on the direct reaction field method: Solvatochromic shifts, analytical gradients and optimization of conical intersections in solution

, Authors: Alexander Humeniuk, William J. Glover
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2022-j8rgj-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mapping inorganic crystal chemical space

, Authors: Hyunsoo Park, Anthony Onwuli, Keith T. Butler, Aron Walsh
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-zwkjc
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Direct visualization of chemical transport in solid-state chemical reactions by time-of-flight secondary ion mass spectrometry

, Authors: Sang T. Pham, Kiet Tieu, Chao Sun, Shanhong Wan, Sean Collins
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2024-whvl8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Comprehensive analysis of nitrile probe IR shifts and intensities in proteins: experiment and critical evaluation of simulations

, Authors: Jacob M. Kirsh, Jared Bryce Weaver, Steven G. Boxer, Jacek Kozuch
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2023-j935v-v2
 
Category: Materials Science
,
Working Paper
, Title:

Utilizing Machine Learning to Model Interdependency of Bulk Molecular Weight, Solution Concentration, and Thickness of Spin Coated Polystyrene Thin Films

, Authors: Alexander Wang, Samuel Chen, Matthew Chang, Evan Xie, Anthony Zhu, Adam Hansen, John Jerome, Miriam Rafailovich
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2023-jz9js-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Rational Design of Molecular Glues: Breakthroughs and Perspectives

, Authors: Juzeng An, Xiaojun Zhang
Version undefined posted 02 January 2024
Posted
Jan 02, 2024
10.26434/chemrxiv-2023-50fwj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Dragocins A–C via Electrochemical Cyclization

, Authors: Brendyn Smith, Nathanyal Truax, Alexandros Pollatos, Michael Meanwell, Pranali Bedekar, Alberto Garrido-Castro, phil baran
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-mvf2m
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design & Synthesis of Novel Nitrofuranyl Indole Carboxylates as Potential Antibacterial Drug Conjugates

, Authors: Ashley L. Dey
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2023-ff18g-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Systematic investigation of selected bio-molecules, potentially effective in inhibiting SARS-CoV-2/COVID-19 via in-silico analysis

, Authors: Akash Vanzara, Saloni Ambasana, Swati Patel, Vishal Patel, Hardik Soni, Vikram Trivedi
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2022-4mt9f-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Understanding the Phase Behavior of a Multi-Stimuli-Responsive Elastin-Like Polymer: Insights from Dynamic Light Scattering Analysis

, Authors: Peter Swanson, Galen Arnold, Carolyn Curley, Savannah Wakita, Jeffery Waters, Eva Rose Balog
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-vc0t0
 
Category: Nanoscience
,
Working Paper
, Title:

Polyvalent Glycomimetic-Gold Nanoparticle Conjugates reveal effects of glycan display on Multivalent Lectin-Glycan Interactions

, Authors: Xinyu Ning, Darshita Budhadev, Sara Pollastri, Inga Nehlmeier, Amy Kempf, Iain Manfield, Bruce Turnbull, Stefan Pöhlmann, Anna Bernardi, Xin Li, Yuan Guo, Dejian Zhou
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-gkkkk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selective (a)-L-Rhamnosylation and Neuroprotective Activity Exploration of Cardiotonic Steroids

, Authors: Ryan Rutkoski, Lucas Kniess Debarba, Lukas Stilgenbauer, Tay Rosenthal, Marianna Sadagurski, Pavel Nagorny
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-v49vb
 
Category: Organic Chemistry
,
Working Paper
, Title:

General synthesis of conformationally constrained noncanonical amino acids with C(sp3)-rich benzene bioisosteres

, Authors: Xiaoshen Ma, Adam Beard, Samantha Burgess, Miroslawa Darlak, Justin Newman, Lisa Nogel, Mark Pietrafitta, David Smith, Xiao Wang, Lei Yue
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-9k7kc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Solid-state 183W NMR spectroscopy as a high-resolution probe of polyoxotungstate structures and dynamics

, Authors: Zachariah Berkson, Moritz Bernhardt, Christophe Copéret
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-sllvn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

, Authors: Peter B. R. Hartog, Fabian Krüger, Samuel Genheden, Igor V. Tetko
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-kdx3g
 
Category: Catalysis
,
Working Paper
, Title:

Enhancing the Oxygen Reduction Reaction by Anchoring Proton Close to the Electrode Surface

, Authors: Yu-Jun Xu, Han Tang, Su-Yue Pan, Jun Cai, Yan-Xia Chen, Zhi-Feng Liu
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-vc66c
 
Category: Catalysis
,
Working Paper
, Title:

Solvent-free Hydroxylation of C-H bonds by Fe-complex: A Green Approach for Activation of Small Molecules and Macromolecules

, Authors: Debasmita Chatterjee, Amritha Sajeevan, Sandipan Jana, Rajkumar S. Birajdar, Samir H. Chikkali, Swaminathan Sivaram, Sayam Sen Gupta
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-7f3dr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Interatomic Potentials for Amorphous Zeolitic Imidazolate Frameworks

, Authors: Nicolas Castel, Dune André, Connor Edwards, Jack D. Evans, François-Xavier Coudert
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2023-8003d-v2
 
Category: Catalysis
,
Working Paper
, Title:

Attenuating N-oxyl Decomposition for Improved Hydrogen Atom Transfer Catalysts Design

, Authors: Cheng Yang, Luke Farmer, Elvis McFee, Rahul Jha, Stephen Maldonado, Derek Pratt, Corey Stephenson
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-1gl4r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Factors in Determining the Chemo-Selective Reactions at Thymine in One-Electron Oxidation of DNA: Identification of an Intramolecular Proton Coupled Electron Transfer Pathway via a Full-Carbon Spin Centre Shift

, Authors: Liuqun Gu
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-vv0db
 
Category: Chemical Education
,
Working Paper
, Title:

VibHam: A Classroom Tool for Predicting the Rovibrational Spectra of Diatomic Molecule Beyond the Harmonic Oscillator Approximation

, Authors: Gavin McCarver, Robert Hinde
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-c2545
 
Category: Catalysis
,
Working Paper
, Title:

Revisiting the Electrochemical Competition between Nitrogen Reduction and Hydrogen Evolution: The Role of Surface H-mediated Mechanism

, Authors: Zhe Chen, Tao Wang
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-cgs20
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unique Reactivity of Cyclic (Alkyl)(Amino)Carbene Stabilized Acyclic Imino Olefin (AIO) Towards Dinitrogen Transfer Reagent

, Authors: Subrata Kundu, Bindusagar Das, Dhananjay Gupta, Aryan Chauhan, Ritu Yadav, Tarak Karmakar
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-4bj6m
 
Category: Catalysis
,
Working Paper
, Title:

High-Performance BiVO4 Photoanodes: Elucidating the Combined Effects of Mo-Doping and Surface-Modification with Polyoxometalate Co-Catalysts

, Authors: Fan Feng, Dariusz Mitoraj, Ruihao Gong, Dandan Gao, Mohamed Elnagar, Rongji Liu, Radim Beranek, Carsten Streb
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-10mbv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chiral Bipyridine-N,N’-dioxides Catalysts: Design, Synthesis, and Application in Synthesis of 1H-pyrazolo[3,4-b]pyridine Analogues

, Authors: Shi-Wu Li, Bin Dai, Jichang Liu, Shi jie Zhu, xue Tian
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-q870p
 
Category: Materials Science
,
Review
, Title:

Shedding light on thermally-activated delayed fluorescence

, Authors: Francesco Di Maiolo, DK Andrea Phan Huu, Davide Giavazzi, Andrea Landi, Ottavia Racchi, Anna Painelli
Version undefined posted 03 January 2024
Posted
Jan 03, 2024
10.26434/chemrxiv-2024-hssjn
 
Category: Materials Science
,
Working Paper
, Title:

Bonding of Aluminium to Low Carbon Steel using an Overcasting Process

, Authors: ALIREZA VALIZADEH, Isaac Chang, Ian Stone
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2024-9r1tj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Multicomponent delivery system based on biologically produced gold nanoparticles for targeted therapy of breast cancer in vivo

, Authors: Parastoo Pourali, Eva Neuhoferova, Volha Dzmitruk, Milan Svoboda, Eva Stodulkova, Miroslav Flieger, Behrooz Yahyaei, Veronika Benson
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2024-xg3j1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of small PAMAM-dendrimers with Well-defined Structural Diversity.

, Authors: Søren Leth Mejlsøe, Johannes Fabritius Petersen, Jørn Bolstad Christensen
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2023-87dx3-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

PFAS destruction and near complete defluorination of undiluted aqueous film-forming foams at ambient conditions by piezoelectric ball milling

, Authors: Nanyang Yang, Yunqiao Guan, Shasha Yang, Caitlyn Olive, Sujan Fernando, Thomas Holsen, Yang Yang
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2024-dmvk9-v2
 
Category: Energy
,
Working Paper
, Title:

Bioinspired Spatially Topological Strategy Boosts the Anion Exchange Membrane for Industrial-scale Water Electrolysis

, Authors: Licheng Sun, Tang Tang, Husileng Lee, Zhiwei Wang, Zhiheng Li, Linqin Wang, Dexin Chen, Wentao Zheng, Qinglu Liu, Lanlan He, Guoheng Ding, Ziyu Tian
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2024-hmmt5
 
Category: Catalysis
,
Working Paper
, Title:

ZrH-Catalyzed Semi-Reduction of Esters Enabled by an Imine/Enamine Trap

, Authors: Rebecca Kehner, Liela Bayeh-Romero
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2024-wq0q6
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Polyoxothiometalates Synthesis through Site-Selective Post-Editing of Polyoxometalates

, Authors: Kentaro Yonesato, Kazuya Yamaguchi, Kosuke Suzuki
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2024-kxmk8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Performance of density functionals for excited-state properties of isolated chromophores and exciplexes: Emission spectra, solvatochromic shifts, and charge-transfer character

, Authors: Abhilash Patra, George Baffour Pipim, Anna I. Krylov, Shaama Mallikarjun Sharada
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2024-lxk6x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rh(II)-Catalysed N2-Selective Arylation of Benzotriazoles and Indazoles using Quinoid Carbenes via 1,5-H Shift

, Authors: Souradip Sarkar, Sourav Bhunya, Subarna Pan, Arnadeep Datta, Lisa Roy, Rajarshi Samanta
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2024-n490v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding Selective Hydrogenation of Phenylacetylene on PdAg Single Atom Alloy: DFT Insights on Molecule Size and Surface Ensemble Effects

, Authors: Hanan Ibrahim, Timo Weckman, Dmitry Murzin, Karoliina Honkala
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2024-7mq3w
 
Category: Physical Chemistry
,
Working Paper
, Title:

A fluorogenic pseudo-infection assay to probe transfer and distribution of influenza viral contents to target vesicles

, Authors: Ahanjit Bhattacharya, Nahal Bagheri, Steven G. Boxer
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2024-bjv8s
 
Category: Catalysis
,
Working Paper
, Title:

Design of Electrochemical Ozone Production Zero Gap Cells Based on Optimising sp2 Carbon Content in Boron Doped Diamond Electrodes

, Authors: Joshua Tully, Irina Terrero Rodriguez, Manisa Kaewsen, Georgia Wood, Daniel Houghton, Yisong Han, Timothy Mollart, Julie Macpherson
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2024-59lgq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Saccharide concentration prediction from proxy sea surface microlayer samples analyzed via infrared spectroscopy and quantitative machine learning

, Authors: Abigail Enders, Nicole North, Jessica Clark, Heather Allen, Kezia Duah
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2023-d2ztk-v3
 
Category: Catalysis
,
Working Paper
, Title:

Manganese Catalysed Synthesis of Polyketones Using Hydrogen Borrowing Approach

, Authors: Pavel Kulyabin, Oxana Magdysyuk, Aaron B Naden, Daniel M Dawson, Ketan Pancholi, Matthew Walker, Massimo Vassalli, Amit Kumar
Version undefined posted 04 January 2024
Posted
Jan 04, 2024
10.26434/chemrxiv-2023-8lv3v-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Photoelectron Spectroscopy of Quadruple-Bonded Dimolybdenum(II) and Ditungsten(II) Paddlewheel Complexes: Performance of Common Density Functional Theory Methods

, Authors: Abhik Ghosh, Jeanet Conradie
Version undefined posted 05 January 2024
Posted
Jan 05, 2024
10.26434/chemrxiv-2024-ntnd2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A facile strategy to determine photon flux and effective optical path length in intensified continuous-flow photoreactors

, Authors: Stefan Zondag, Jasper Schuurmans, Arnab Chaudhuri, Robin Visser, Cintia Soares, Natan Padoin, Koen Kuijpers, Matthieu Dorbec, John Van der Schaaf, Timothy Noel
Version undefined posted 05 January 2024
Posted
Jan 05, 2024
10.26434/chemrxiv-2024-gfk84
 
Category: Catalysis
,
Working Paper
, Title:

NMR Spectroscopic Signatures of Cationic Surface Sites from Supported Coinage Metals Interacting with N-Heterocyclic Carbenes

, Authors: Shahar Dery, Weicheng Cao, Chengbo Yao, Christophe Copéret
Version undefined posted 05 January 2024
Posted
Jan 05, 2024
10.26434/chemrxiv-2024-4t3n9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cytotoxic, Antiproliferative and Pro-apoptotic Activities of Spirobisindole Alkaloids from the Philippine Medicinal Plant Voacanga globosa

, Authors: JOE ANTHONY MANZANO, ELIAN ANGELO ABELLANOSA, CHIA-HUNG YEN, ALLAN PATRICK MACABEO, NICANOR PIER AUSTRIACO
Version undefined posted 05 January 2024
Posted
Jan 05, 2024
10.26434/chemrxiv-2024-g19r6
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Bayesian mechanistic inference, statistical mechanics, and a new era for Monte Carlo

, Authors: Daniel Zuckerman, August George
Version undefined posted 05 January 2024
Posted
Jan 05, 2024
10.26434/chemrxiv-2024-50274
 
Category: Catalysis
,
Working Paper
, Title:

Covalent Triazine-based Frameworks with Covalently Anchored Ru-tda based Catalyst for Photoinduced Water Oxidation

, Authors: Martina Salati, Florian Dorchies, Jia-Wei Wang, Marta Ventosa, Soranyel González-Carrero, Carlota Bozal-Ginesta, Jan Holub, Olaf Rüdiger, Serena DeBeer, Carolina Gimbert-Suriñach, James R. Durrant, Mehmed Z. Ertem, Marcos Gil-Sepulcre, Antoni Llobet
Version undefined posted 05 January 2024
Posted
Jan 05, 2024
10.26434/chemrxiv-2024-z0hg7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Catalyzed Chemoselective (Amino)fluorosulfonylation of Hydrocarbons via Intramolecular Fluorine-atom Transfer

, Authors: Shuting Qu, Xiao-Xi Li, Xingwei Li, Lin Wang
Version undefined posted 05 January 2024
Posted
Jan 05, 2024
10.26434/chemrxiv-2024-h754f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Lagrangian of extended multiconfigurational self-consistent field second-order quasidegenerate perturbation theory combined with reference interaction site model self-consistent field constraint spatial electron density

, Authors: Naoki Negishi, Daisuke Yokogawa
Version undefined posted 05 January 2024
Posted
Jan 05, 2024
10.26434/chemrxiv-2024-2zlrs
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Characterizing Catalyst Function and Transformations in the Plasma Reduction of CO 2 on Atomic Layer Deposition-Synthesized Catalysts

, Authors: Samuel K. Conlin, Hamed Mehrabi, David N. Parette, Eva N. Nichols, Robert H. Coridan
Version undefined posted 05 January 2024
Posted
Jan 05, 2024
10.26434/chemrxiv-2024-2r1km
 
Category: Organic Chemistry
,
Working Paper
, Title:

Open-shell Oligo(3,4-dioxythiophene) Radical: Synthesis and Photothermal Conversion Performance

, Authors: Qi Wei, Chenghui Liao, Jiaxing Huang, Zesheng Zhang, Yuan Li
Version undefined posted 05 January 2024
Posted
Jan 05, 2024
10.26434/chemrxiv-2024-n6766
 
Category: Organic Chemistry
,
Working Paper
, Title:

Concise Synthesis of Bufadienolide Cinobufagin via Late-Stage Sin-glet Oxygen Oxidation/Rearrangement Approach

, Authors: Colin Tichvon, Eugene Zviagin, Zoey Surma, Pavel Nagorny
Version undefined posted 05 January 2024
Posted
Jan 05, 2024
10.26434/chemrxiv-2024-75czv
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Gene doping control analysis of human erythropoietin transgene in equine plasma by PCR-liquid chromatography high resolution tandem mass spectrometry

, Authors: Bruce P.N. Yuen, Kin-Sing Wong, Yat-Ming So, Wai Him Kwok, Hiu Wing Cheung, Terence S.M. Wan, Emmie N.M. Ho, Wing-Tak Wong
Version undefined posted 05 January 2024
Posted
Jan 05, 2024
10.26434/chemrxiv-2024-k0h29
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The saturation equation - an analytical expression for partial saturation during wicking flow in paper microfluidic channels

, Authors: Satvik Verma, Bhushan J. Toley
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-cznzf
 
Category: Materials Chemistry
,
Review
, Title:

Challenges in high-throughput inorganic material prediction and autonomous synthesis

, Authors: Josh Leeman, Yuhan Liu, Joseph Stiles, Scott Lee, Prajna Bhatt, Leslie Schoop, Robert Palgrave
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-5p9j4
 
Category: Organic Chemistry
,
Working Paper
, Title:

A platform approach to mechanically caged molecules

, Authors: Abed Saady, Georgia Malcolm, Matthew Fitzpatrick, Noel Pairault, Graham Tizzard, Soran Mohammed, Ali Tavassoli, Stephen Goldup
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-7rqqw-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Heritable, mutable, and selectable spatial patterns from bistable chemical reaction networks in weakly-coupled reactor arrays

, Authors: Zhen Peng, Alex M. Plum, Zachary R. Adam
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2023-mk784-v2
 
Category: Polymer Science
,
Working Paper
, Title:

In vivo polymer mechanochemistry with polynucleotides

, Authors: Aman Ishaqat, Johannes Hahmann, Cheng Lin, Chuanjiang He, Khosrow Rahimi, Rostislav Vinokur, Robert Göstl, Matthias Bartneck, Andreas Herrmann
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-165mp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Understanding Sorption of Aqueous Electrolytes in Porous Carbon by NMR spectroscopy

, Authors: Dongxun Lyu, Katharina Märker, Yuning Zhou, Evan Wenbo Zhao, Anna Gunnarsdóttir, Samuel Niblett, Alex Forse, Clare Grey
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-0dz0f
 
Category: Organic Chemistry
,
Working Paper
, Title:

A quantitative active template click reaction (AT-CuAAC) for the synthesis of mechanically interlocked nanohoops

, Authors: James May, Julia Fehr, Jacob Lorenz, Lev Zakharov, Ramesh Jasti
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-vnxns
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

A Perspective on the Simulation of ECD and CPL Spectra in Chiral Solid Materials

, Authors: Marco Caricato
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-zm5d0
 
Category: Materials Science
,
Working Paper
, Title:

Achieving Highly Efficient Deep-blue OLEDs by Introducing Intramolecular Hydrogen Bonds to Tune the Properties of Multiple Resonance Emitters

, Authors: xinliang cai, pan yue, chenglong li, yexuan pu, yue wang
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-t9h5w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identification of the Interchromophore Interaction on Electronic Absorption and Circular Dichroism Spectra of Bis-Phenanthrenes

, Authors: yuchuan Xu, Xunkun Huang, Yuchen Wang, Yi Zhao, WaZhen Liang
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-cf6xr
 
Category: Catalysis
,
Review
, Title:

An anthropocene-framed transdisciplinary dialog at the chemistry-energy nexus

, Authors: Mathieu S. Prévot, Valeria Finelli, Xavier Carrier, Gabriele Deplano, Margherita Cavallo, Elsje Alessandra Quadrelli, Juliette Michel, Marie-Hélène Pietraru, Clément Camp, Giulia Forghieri, Anna Gagliardi, Sebastian Seidel, Antoine Missemer, Bertrand Reuillard, Barbara Centrella, Silvia Bordiga, María Grace Salamanca González, Vincent Artero, Keanu V. A. Birkelbach, Niklas von Wolff
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-8px7r
 
Category: Materials Science
,
Working Paper
, Title:

Tuning the Interfacial Electronic Structure of MoS2 by Adsorption of Cobalt Phthalocyanine Derivatives

, Authors: Philipp Haizmann, Eric Juriatti, Maren Klein, Katharina Greulich, Ruslan Ovsyannikov, Erika Giangrisostomi, Thomas Chassé, Heiko Peisert, Marcus Scheele
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-4kc0h
 
Category: Organic Chemistry
,
Working Paper
, Title:

First Pd-catalyzed C(sp2)–H / C(sp2)–H coupling of Limonene

, Authors: Giovanni Poli, Alexandre Pradal, Marco Di Matteo, Anna Gagliardi, Luis Veiros, Fabrice Gallou
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-nzkq1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unveiling the Synthesis, Spectral Characterizations, and Electrochemical Potential of Novel (E)-Furan-2-yl Acrylohydrazides: An Exploration in Molecular Design

, Authors: Coulibaly Penayori Marie-Aimée, Souleymane Coulibaly, Sieny Roger N'Dri, Ablo Evrard, Kassi Amian Brise, Sissouma Drissa, Ané Adjou
Version undefined posted 08 January 2024
Posted
Jan 08, 2024
10.26434/chemrxiv-2024-f8gtf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanochemical and Aging-Based Reductive Amination with Chitosan and Aldehydes Affords High Degree of Substitution Functional Biopolymers

, Authors: Galen Yang, Sophie Regnier, Noah Huin, Tracy Liu, Edmond Lam, Audrey Moores
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-xr4dv
 
Category: Nanoscience
,
Working Paper
, Title:

Transdermal Minimally-Invasive Optical Multiplex Detection of Protein Biomarkers by Microneedles-Embedded Nanopillars Array

, Authors: Adva Raz, Hila Gubi, Adam Cohen, Fernando Patolsky
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-qdcrw
 
Category: Energy
,
Working Paper
, Title:

'Jelly to Joule': Direct Laser Writing of Sustainable Jellyfish-Based 'Graphenic Silicon' Anodes for Environmentally Remediating High-Performance Lithium-Ion Batteries

, Authors: Gil Daffan, Adam Cohen, Yuval Sharaby, Roman Nudelman, Shachar Richter, Fernando Patolsky
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-2kpg2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Theoretical Photoelectron Spectroscopy of Metal-Metal Quintuple Bonds: Relativity-Driven Reordering of Frontier Orbitals

, Authors: Abhik Ghosh, Jeanet Conradie
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-sxc36
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Collider.py: A Framework to Simulate Molecular Collisions

, Authors: Ömer Özyıldırım
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-n31lx
 
Category: Organic Chemistry
,
Review
, Title:

1-Cyano-1,2-benziodoxol-3(1H)-one

, Authors: Olexandr Pashenko, Serhiy Ryabukhin, Dmytro Volochnyuk
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-5p7lv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Up-scale pseudo-telescopic photo-induced Arndt-Eistert α-amino acids homologation in flow reactors cascade

, Authors: Viacheslav Pendiukh, Hanna Yakovleva, Ivan Stadniy, Olexandr Pashenko, Olesia Volovenko, Alexander Rozhenko, Serhiy Ryabukhin, Dmytro Volochnyuk
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-fqdl6
 
Category: Polymer Science
,
Working Paper
, Title:

Additive manufacturing of micro-architected copper based on an ion-exchangeable hydrogel

, Authors: Songhua Ma, Wuxin Bai, Dajun Xiong, Guibin Shan, Zijie Zhao, Wenbin Yi, Jieping Wang
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-w97zb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reducing Voltage Hysteresis in Li-rich Sulfide Cathodes by Tuning the Metal-ligand Covalency

, Authors: Xiaotong Li, Seong Shik Kim, Michelle D. Qian, Eshaan S. Patheria, Jessica L. Andrews, Colin T. Morrell, Brent C. Melot, Kimberly A. See
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-rrgm6
 
Category: Chemical Education
,
Working Paper
, Title:

Leveraging Undergraduate Learning Assistants When Implementing New Laboratory Curricula

, Authors: James H. Griffin, Jordan C. Thompson, Pía A. López, Renée D. Link
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-3rp8z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

POxload: Machine Learning Estimates Drug Loadings of Polymeric Micelles

, Authors: Josef Kehrein, Alex Bunker, Robert Luxenhofer
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-l5kvc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sulfoxide-mediated Cys-Trp-selective bioconjugation that enables protein labeling and peptide heterodimerization

, Authors: Daishiro Kobayashi, Masaya Deda, Junya Hayashi, Kota Hidaka, Yutaka Kohmura, Takaaki Tsunematsu, Kohei Nishino, Harunori Yoshikawa, Kento Ohkawachi, Kiyomi Nigorikawa, Tetsuro Yoshimaru, Naozumi Ishimaru, Wataru Nomura, Toyomasa Katagiri, Hidetaka Kosako, Akira Otaka
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-tkv7w-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Plasmon-Enhanced Quantum Dot Nanobeads-Based Lateral Flow Assay with Lower Background and Improved Sensitivity

, Authors: Xiaoyi Li, Yucheng Wang, Wannian Yan, Yijie Tang, Ru-Jia Yu, Huanxing Han, Pengfei Zhang
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-x63k5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Developing an Asthma Attack Alert System by Signal Processing of Breathing Sounds

, Authors: Darin Sawah, MAHA SAHLOUL, BAYAN TURKIEH, Bahattin karagözoğlu
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2023-sm1x3-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Double-layer Infinite Coordination Polymer Nanocomposites for Large Tumor Elimination in Mice via Electrothermal-thermodynamic-chemo Trimodal Powerful Networked Multiple Synergistic Therapy

, Authors: Shuai Zhang, Shuo Zhang, Siyuan Luo, Rong Wang, Jingran Di, Ya Wang, Daocheng Wu
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-tk5z9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Room-Temperature Cu-Catalyzed Etherification of Aryl Bromides

, Authors: Michael Strauss, Megan Greaves, Seoung-Tae Kim, Christiana Teijaro, Michael Schmidt, Paul Scola, Stephen Buchwald
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-sv4m0
 
Category: Materials Science
,
Working Paper
, Title:

Giant Band Degeneracy via Orbital Engineering Enhances Thermoelectric Performance from Sb2Si2Te6 to Sc2Si2Te6

, Authors: Wenzhen Dou, Kieran Spooner, Seán Kavanagh, Miao Zhou, David O. Scanlon
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-hm6vh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins

, Authors: Kai Riedmiller, Patrick Reiser, Elizaveta Bobkova, Kiril Maltsev, Ganna Gryn'ova, Pascal Friederich, Frauke Gräter
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2023-7hntk-v3
 
Category: Energy
,
Working Paper
, Title:

Preparation and characterization of transferable encapsulated dye-sensitized solar cells

, Authors: Patrick Hartwich, Swathi Naidu Vakamulla Raghu, Maurice Müller, Christian Pritzel, Peter Haring Bolívar, Manuela S. Killian
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-d506k-v2
 
Category: Energy
,
Working Paper
, Title:

Direct Laser-Printing of Molecularly-Dispersed Strongly-Anchored Sulfur-Graphene Layers as High-Performance Cathodes for Polysulfide Shuttle Effect-Inhibited Lithium-Sulfur Batteries

, Authors: Avinash Kothuru, Adam Cohen, Gil Daffan, Fernando Patolsky
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-qdtpf
 
Category: Materials Science
,
Working Paper
, Title:

Laser-induced ultrafast spin injection in all-semiconductor magnetic CrI3/WSe2 heterobilayer

, Authors: Yilv Guo, Yehui Zhang, Qinglong Liu, Zhaobo Zhou, Junjie He, Shijun Yuan, Thomas Heine, Jinlan Wang
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-03q30
 
Category: Analytical Chemistry
,
Working Paper
, Title:

“Small is beautiful” – the significance of reliable determination of low- abundant therapeutic antibody glycovariants

, Authors: Katharina Böttinger, Christof Regl, Veronika Schäpertöns, Erdmann Rapp, Therese Wohlschlager, Christian G. Huber
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-k6l9d
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Converting Heat to Electrical Energy Using Highly Charged Polyoxometalate Electrolytes

, Authors: Erik Svensson Grape, Jiawei Huang, Dwaipayan Roychowdhury, Tekalign Debela, Haeun Chang, Andrew Jenkins, Alina Schimpf, Christopher Hendon, Carl Brozek
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-0x0bt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Sulfonimidamide Acylation via a Cinchona Alkaloid-Catalyzed Desymmetrization: Scope, Data Science, and Mechanistic Investigation

, Authors: Brittany Haas, Ngiap-Kie Lim, Janis Jermaks, Eden Gaster, Melody Guo, Thomas Malig, Jacob Werth, Haiming Zhang, F. Dean Toste, Francis Gosselin, Scott Miller, Matthew Sigman
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-qm8jp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Innovative Virtual Screening of PD-L1 Inhibitors: The Synergy of Molecular Similarity, Neural Networks, and GNINA Docking

, Authors: Van-Thinh To, Tieu-Long Phan, Bao-Vy Ngoc Doan, Phuoc-Chung Van Nguyen, Dong-Nghi Hoang Nguyen, Quang-Huy Nguyen Le, Hoang-Huy Nguyen, The-Chuong Trinh, Tuyen Ngoc Truong
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-zf1k8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Utilization of an Optimized AlphaFold Protein Model for Structure-Based Design of a Selective HDAC11 Inhibitor with Anti-neuroblastoma Activity

, Authors: Fady Baselious, Sebastian Hilscher, Sven Hagemann, Sunita Tripathee, Dina Robaa, Cyril Barinka, Stefan Hüttelmaier, Mike Schutkowski, Wolfgang Sippl
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-6f790
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A frontier-orbital view of the initial steps of lytic polysaccharide monooxygenase reactions

, Authors: Erna Katharina Wieduwilt, Leila Lo Leggio, Erik Donovan Hedegård
Version undefined posted 09 January 2024
Posted
Jan 09, 2024
10.26434/chemrxiv-2024-t2vz0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Novelty Detection in the Design of Synthesis of Energy Storage Materials: a Case Study of Garnet-Structured Solid Electrolytes

, Authors: Natalia Kireeva, Aslan Yu. Tsivadze
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-cr0q8
 
Category: Catalysis
,
Working Paper
, Title:

Gold-catalysed Heck Reactions: Fact or Fiction?

, Authors: Peter H. M. Budzelaar, Manfred Bochmann, Martina Landrini, Luca Rocchigiani
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-3rldf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Drug Repurposing for Rabies Treatment: A Computational Analysis of 14 Agents

, Authors: Arslan Hameed
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-x987q
 
Category: Analytical Chemistry
,
Review
, Title:

Ion Mobility Mass Spectrometry for Synthetic Molecules: Expanding the Analytical Toolbox

, Authors: Niklas Geue, Richard E.P. Winpenny, Perdita Barran
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-g7swp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep learning of multimodal networks with topological regularization for drug repositioning

, Authors: Yuto Ohnuki, Manato Akiyama, Yasubumi Sakakibara
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-pd20z
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Biomimetic Synthetic Strategy can Provide Keratan Sulfate I and II Oligosaccharides with Diverse Fucosylation and Sulfation Patterns

, Authors: Yunfei Wu, Gerlof Bosman, Digantkumar Chapla, Chin Huang, Kelley Moremen, Robert de Vries, Geert-Jan Boons
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-55x0s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combining IC50 or Ki Values From Different Sources is a Source of Significant Noise

, Authors: Gregory A. Landrum, Sereina Riniker
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-2smhk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Radical strain-release photocatalysis for the synthesis of azetidines

, Authors: Ricardo Rodríguez, Vasco Corti, Lorenzo Rizzo, Stefano Visentini, Marco Bortolus, Mirco Natali, Giorgio Pelosi, Paolo Costa, Luca Dell'Amico, Agnese Amati
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-f5g9p
 
Category: Materials Science
,
Working Paper
, Title:

Predicting Two-Dimensional Semiconductors Using Conductivity Effective Mass

, Authors: Wenjun Zhang, Zhikun Yao, Lee Burton
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-lbdl5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Implications of Efficient and Selective NO and NO2 Detection via Surface Functionalized h-B2S2 Monolayer

, Authors: Upasana Nath, Manabendra Sarma
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-r461c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Quality by Design Considerations for Drop-on-Demand Point-of-Care Pharmaceutical Manufacturing of Precision Medicine

, Authors: Thomas P Forbes, John Greg Gillen, William Feeney, Johnny Ho
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-20znb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A fast, convenient, polarizable electrostatic model for molecular dynamics

, Authors: Liangyue Wang, Michael Schauperl, David L. Mobley, Christopher Bayly, Michael K. Gilson
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2023-cgrrj-v4
 
Category: Materials Science
,
Review
, Title:

Multi-Component Liquid-Infused Systems: A New Approach to Functional Coatings

, Authors: Zachary Applebee, Caitlin Howell
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-wqzx4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Decoding the Molecular Dance: In Silico Exploration of Cannabinoid Interactions with Key Protein Targets for Therapeutic Insights

, Authors: Maite Docampo-Palcios, Giovanni Ramirez, Tesfay Tesfatsion, Monica Pittiglio, Kyle Ray, Westley Cruces
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2023-7jxvh-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric Synthesis of Nidulalin A and Nidulaxanthone A: Selective Carbonyl Desaturation Using an Oxoammonium Salt

, Authors: Kaijie Ji, Richard Johnson, James McNeely, Md Al Faruk, John A Porco
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2023-ggcch-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dual-component Interlayer Enables Uniform Lithium Deposition and Dendrite Suppression for Solid-State Batteries

, Authors: Xiang You, Ning Chen, Geng Xie, Shihong Xu, Jillian Buriak, Lingzi Sang
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-hbsjx
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates

, Authors: Yunsie Chung, William H. Green
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2023-f20bg-v3
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Steviol Rebaudiosides bind to four different sites of the human sweet taste receptor (T1R2/T1R3) complex explaining confusing experiments

, Authors: Shuang Hao, Brian Guthrie, Soo-Kyung Kim, Sergej Balanda, Jan Kubicek, Babar Murtaza, Naim Khan, Pouyan Khakbaz, Judith Su, William Goddard
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-xklj4
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

A review of mathematical modeling of bone remodeling from a systems biology perspective

, Authors: Carley V. Cook, Ariel M. Lighty, Brenda J. Smith, Ashlee N. Ford Versypt
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-5vrcc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis of Methyl-Substituted Aza[7]helicene with Enhanced Configurational Stability and Chiroptical Performance

, Authors: Xing-Yu Chen, Ji-Kun Li, Chan Wang, Xiao-Ye Wang
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-4qrlv
 
Category: Catalysis
,
Working Paper
, Title:

Inherent directing group enabled, Co(III)-catalyzed C-H allylation/ vi-nylation of isoquinolones

, Authors: Sachin -, Tamanna Sharma, Devesh Chandra, Upendra Sharma
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-262xc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Activation of alkyl hydroperoxides by manganese com plexes of tmtacn for initiation of radical polymerisation of alkenes

, Authors: Linda E. Eijsink, Andy S. Sardjan, Esther G. Sinnema, Hugo den Besten, Yanrong Zhang, Ronald Hage, Keimpe van den Berg, Jitte Flapper, Ben Feringa, Wesley Browne
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-slhjp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Encoding a Many-body Potential Energy Surface into a Grid-Based Matrix Product Operator

, Authors: Kentaro Hino, Yuki Kurashige
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-mrsk2-v3
 
Category: Materials Science
,
Working Paper
, Title:

Aggregative Luminescence from Perovskite Precursors

, Authors: Siwei Zhang, Fulong Ma, Jinhui Jiang, Zijie Qiu, Zheng Zhao, Jacky Lam, Ben Zhong Tang
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-xn4k3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Formation of the Ureido Bond in Anabaenopeptins by ApnA from Planktothrix agardhii CYA 126/8.

, Authors: Benjamin Philmus, Thomas Hemscheidt
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-zmht5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Porous soft materials with liquid-glass-crystal interconvertibility based on metal-organic polyhedra

, Authors: Po-Chun Han, Chia-Hui Chuang, Shang-Wei Lin, Zaoming Wang, Mako Kuzumoto, Xiangmei Xiang, Shun Tokuda, Tomoki Tateishi, Alexandre Legrand, Min Ying Tsang, Hsiao-Ching Yang, Kevin C.-W. Wu, Kenji Urayama, Dun-Yen Kang, Shuhei Furukawa
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-sns8n
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Navigating Antibacterial Frontiers: Landscape Analysis of Antibiotics, Resistance Mechanisms and Emerging Therapeutic Strategies

, Authors: Krittika Ralhan, Kavita Iyer, Leilani Lotti Diaz, Robert Bird, Qiongqiong Zhou
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-3x777
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploiting Vector Pattern Diversity of Molecular Scaffolds for Cheminformatics Tasks in Drug Discovery

, Authors: Daniela Dolciami, Robert Ziolek, Daniel Davies, Michael Carter, Yi Mok, Richard Sherhod
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2023-q9cg5-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Porous and Meltable Metal-Organic Polyhedra for the Generation and Shaping of Porous Mixed-Matrix Composites

, Authors: Cornelia von Baeckmann, Jordi Martínez-Esaín, José Suárez, Lingxin Meng, Joan Garcia-Masferrer, Jordi Faraudo, Jordi Sort, Arnau Carné-Sánchez, Daniel Maspoch
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-hdr0w
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of Cu-containing Chiral Metal Halides and Role of Halogenation of the Organic Ligand

, Authors: Lorenzo Malavasi, Andrea Dibenedetto, Clarissa Coccia, Massimo Boiocchi, Marco Moroni, Chiara Milanese
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2024-66kvc
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Is Unsupervised Dimensionality Reduction Sufficient to Decode the Complexities of Electrochemical Impedance Spectra?

, Authors: Aleksei Makogon, Frédéric Kanoufi, Viacheslav SHKIRSKIY
Version undefined posted 10 January 2024
Posted
Jan 10, 2024
10.26434/chemrxiv-2023-h482b-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoredox/Nickel Dual Catalysis for C(sp2)-C(sp3) Cross Electrophile Coupling Reaction Using Phenols and Alcohols as the Latent Electrophile Sources

, Authors: Sayan K. Jana, Rayan Bhattacharya, Purusattam Dey, Sunit Chakraborty, Biplab Maji
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-mlh9c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular Synthesis of alpha-Branched Secondary Alkylamines via Visible-light-mediated Carbonyl Alkylative Amination

, Authors: Matthew Gaunt, Milo Smith, Ryan Kang, Roopender Kumar, Biswarup Roy
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-ng6c0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Autonomous millimeter scale high throughput battery research system (Auto-MISCHBARES)

, Authors: Fuzhan Rahmanian, Stefan Fuchs, Bojing Zhang, Maximilian Fichtner, Helge Sören Stein
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-rb9j7-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Flash In2Se3 for neuromorphic computing

, Authors: Jaeho Shin, Jingon Jang, Chi Choi, Lucas Eddy, Phelecia Scotland, Yimo Han, James Tour
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-sjh84
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

In situ polymer gelation in confined flow controls intermittent dynamics

, Authors: Barrett Smith, Sara Hashmi
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2023-mq8s2-v3
 
Category: Catalysis
,
Working Paper
, Title:

Ruthenium catalyst with a planar-chiral arene ligand: synthesis, separation of enantiomers, and application in C-H activation of N-methoxy-benzamides

, Authors: Mikhail Boym, Roman Pototskiy, Evgeniya Podyacheva, Denis Chusov, Yulia Nelyubina, Dmitry Perekalin
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-31c4q
 
Category: Physical Chemistry
,
Working Paper
, Title:

Inter-subunit Energy Transfer Processes in a Minimal Plant Photosystem II Supercomplex

, Authors: Hoang Long Nguyen, Thanh Nhut Do, Kai Zhong, Parveen Akhtar, Thomas Jansen, Jasper Knoester, Stefano Caffarri, Petar Lambrev, Howe-Siang Tan
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-pxrdm
 
Category: Catalysis
,
Working Paper
, Title:

ATR–SEIRAS Method to Measure Interfacial pH during Electrocatalytic Nitrate Reduction on Cu

, Authors: Elizabeth R. Corson, Jinyu Guo, William A. Tarpeh
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-mb7hn
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Graphene Derived from Municipal Solid Waste

, Authors: Karla Silva, Kevin Wyss, Carolyn Teng, Yi Cheng, Lucas Eddy, James Tour
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-02bj5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Affinity of nicotinoids to a model nicotinic acetylcholine receptor (nAChR) binding pocket in the human brain

, Authors: Garrett Santis, Yuika Okura, Keisuke Hirata, Shun-Ichi Ishiuchi, Masaaki Fujii, Sotiris Xantheas
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-kw8k6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Pulse Dipolar Electron Paramagnetic Resonance Spectroscopy Distance Measurements at Low Nanomolar Concentrations: the Copper(II)-Trityl Case

, Authors: Katrin Ackermann, Caspar Heubach, Olav Schiemann, Bela Bode
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2023-j6mvr-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Modelling of Real Shear Thickening Fluid (STF) Flow around a Circular Cylinder within a Channel using the Lattice Boltzmann Method

, Authors: Garima Vishal, Ashish Garg, Jayati Sarkar, Sudip Kumar Pattanayek
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-nzpxr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fabricating Heterostructured Janus Covalent Organic Framework Membranes via Multiphase Interfacial Polymerization

, Authors: Ya Lu, Chao Jia, Shu-Yan Jiang, Qiao-Yan Qi, Jin Yao, Xin Zhao
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-s2kf2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Bispecific PSMA-617 / RM2 Heterodimer for Theranostics Applications in Prostate Cancer

, Authors: Christos Liolios, Danai Bouziotis, George Lambrinidis, Martin Schaefer, Wiebke Sihver, Evangelia-Alexandra Salvanou, Ulrike Bauder-Wuest, Martina Benesova, Klaus Kopka, Antonios Kolokouris, Penelope Bouziotis
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-ldvx9
 
Category: Energy
,
Working Paper
, Title:

Understanding Electrolyte Ion Size Effects on the Performance of Conducting MOF Supercapacitors

, Authors: Jamie W. Gittins, Kangkang Ge, Chloe J. Balhatchet, Pierre-Louis Taberna, Patrice Simon, Alexander C. Forse
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-p4fk2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Apples to Apples: Shift from Mass Ratio to Additive Molecules per Electrode Area to Optimize Li-Ion Batteries

, Authors: Bojing Zhang, Leon Merker, Monika Vogler, Fuzhan Rahmanian, Helge Sören Stein
Version undefined posted 11 January 2024
Posted
Jan 11, 2024
10.26434/chemrxiv-2024-6nm0d-v2
 
Category: Materials Science
,
Working Paper
, Title:

Bismaleimide - Aluminium sulphate blends as 3D printing ink

, Authors: Arnab Bhattacharyya, Tridha Ghosh, Priyanshu Kumar
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-1ls4s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Is Mn(I) more promising than Fe(II) – A comparison of Mn vs. Fe complexes for olefin metathesis

, Authors: Jan Pecak, Radu A. Talmazan, Dennis Svatunek, Karl Kirchner, Maren Podewitz
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2023-z3zg0-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-Specific β-C(sp3)–H Fluorination of N-Substituted Amines: A Late-Stage Functionalization Strategy Enabled by Electrochemistry

, Authors: Luiz Novaes, Justin Ho, Kaining Mao, Elisia Villemure, Jack Terrett, Song Lin
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-hcn3j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Homogenous Palladium-Catalyzed Dehalogenative Deuteration and Tritiation of Aryl Halides with D2/T2 Gas

, Authors: Jingwei Li, Qiao Lin, Otto Dungan, Sumei Ren, Serge Ruccolo, Sarah Moor, Eric Phillips
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-cmj3q
 
Category: Catalysis
,
Working Paper
, Title:

Will We Witness Enzymatic or Pd-(Oligo)peptide Catalysis in Suzuki Cross-Coupling Reactions?

, Authors: Vlada V. Petrova, Yaroslav V. Solovev, Yuri B. Porozov, Mikhail V. Polynski
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-2mr95-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design, synthesis, and biological characterization of proteolysis targeting chimera (PROTACs) for the Ataxia telangiectasia and RAD3-related (ATR) kinase

, Authors: Abdallah M. Alfayomy, Ramy Ashry, Anita Kansy, Anne-Christin Sarnow, Frank Erdmann, Matthias Schmidt, Oliver H. Krämer, Wolfgang Sippl
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2023-szkt8-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

ReactionMechanismSimulator.jl: A Modern Approach to Chemical Kinetic Mechanism Simulation and Analysis

, Authors: Matthew S. Johnson, Hao-Wei Pang, A. Mark Payne, William H. Green
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2023-tj34t-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Magnetically Maneuvered Bioceramic Nanostructures Cures Dental Hypersensitivity

, Authors: Shanmukh Peddi, Prajwal Hegde, Prannay Reddy, Anaxee Barman, Arnab Barik, Debayan Dasgupta, Ambarish Ghosh
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-s6qtx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-task ADME/PK Prediction at Industrial Scale: Leveraging Large and Diverse Experimental Datasets

, Authors: Moritz Walter, Jens Markus Borghardt, Lina Humbeck, Miha Skalic
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-pf4w9
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Effective removal of enteric viruses by Moringa oleifera seed extract functionalized cotton filter

, Authors: Chamteut Oh, Gang Zheng, Laxmicharan Samineni, Manish Kumar, Thanh H. Nguyen
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-h9sp9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Diborane Reductions of CO2 and CS2 Mediated by Dicopper μ-Boryl Complexes of a Robust Bis(Phosphino)-1,8-Napthyridine Ligand

, Authors: Matthew See, Pablo Ríos, T. Don Tilley
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-w2f4s
 
Category: Polymer Science
,
Review
, Title:

CARBON FIBER PRODUCTION FROM LIGNIN: A PRECURSOR OF FUTURE

, Authors: Nishant Chaudhari
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-ftlw1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hemispherical light capture with a plane-faced, polymer film: the Omnidirectional Waveguide Encoded Lattice (OWEL)

, Authors: Kathryn Benincasa, Kalaichelvi Saravanamuttu
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-5znpw
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Unveiling Groundwater Quality in Bilaspur City: Statistical Insights and Physicochemical Analysis

, Authors: Sanju Singh, Bhawana Jain, Manish Upadhyay
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-pzrrg
 
Category: Chemical Education
,
Working Paper
, Title:

A Spanish Chemoinformatics GitBook for Chemical Data retrieval and Analysis using Python Programming

, Authors: Fernanda I. Saldívar-González, Diana L. Prado-Romero, B. Raziel Cedillo-González, Ana L. Chávez-Hernández, Juan F. Avellaneda-Tamayo, Alejandro Gómez-García, Luis Juárez-Rivera, José L. Medina-Franco
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-3w0nc
 
Category: Energy
,
Working Paper
, Title:

The Role of Salt Concentration in Stabilizing Charged Ni-Rich Cathode Interfaces in Li-ion Batteries

, Authors: Conor Phelan, Erik Björklund, Jasper Singh, Michael Fraser, Pravin Didwal, Gregory Rees, Zachary Ruff, Pilar Ferrer, David Grinter, Clare Grey, Robert Weatherup
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-sphbd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Electrochemical detection of glutamate and histamine using redox-labeled stimuli-responsive polymer as a synthetic target receptor

, Authors: Leila Ahmadian Alam, Arturo Andrade, Edward Song
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-h8ddb-v2
 
Category: Materials Science
,
Review
, Title:

The future of self-driving laboratories: From Human in the Loop Interactive AI to Gamification

, Authors: Holland Hysmith, Elham Foadian, Shakti P. Padhy, Sergei V. Kalinin, Rob G. Moore, Olga S. Ovchinnikova, Mahshid Ahmadi
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-3xq9z
 
Category: Nanoscience
,
Working Paper
, Title:

From Gel to Crystal: Mechanism of HfO2 and ZrO2 Nanocrystal Synthesis in Benzyl Alcohol

, Authors: Eline Goossens, Olivia Aalling-Frederiksen, Pieter Tack, Dietger Van den Eynden, Zarah Walsh--Korb, Kirsten Jensen, Klaartje De Buysser, Jonathan De Roo
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-cq200
 
Category: Catalysis
,
Working Paper
, Title:

Ligand Field Sensitive Spin Acceleration in the Iron-Catalyzed [2+2] Cycloaddition of Unactivated Alkenes and Dienes

, Authors: Hanna Hinrika Cramer, Coralie Duchemin, Carli Kovel, Junho Kim, Matthew Pecoraro, Paul Chirik
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-hxw0m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Scalable and low-energy decoupled electrochemical CO2 capture

, Authors: Tao Liu, Yifan Wu, Yunpeng Wang, Wenchuan Jiang, Yuchao Deng, Qing Li, Cheng Lan, Zhiyu Zhao, Liangyu Zhu, Dongsheng Yang, Heping Xie
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-npb74
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular synthesis of heterobenzylic amines via Carbonyl Azinylative Amination

, Authors: Matthew Gaunt, Alex Rafaniello, Roopender Kumar
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-rlfnp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of a Sulfinamide Crossover Reaction

, Authors: Jiri Misek, Vladimir Nosek
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-0719x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PythiaCHEM : a user-friendly machine learning toolkit for chemistry

, Authors: Stamatia Zavitsanou, Zonghua Bo, Emanuele Casali, Matthew Langton, Fernanda Duarte
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-fqdtn
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Effects of Irradiation on Structure and Leaching of Pure and Doped Thin-Film Ceria SIMFUEL Models Prepared via Polymer-Templated Deposition

, Authors: Alistair F. Holdsworth, Zizhen Feng, Ruth Edge, John P. Waters, Alice M. Halman, David Collison, Kathryn George, Louise S. Natrajan, Melissa A. Denecke
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-dvr55
 
Category: Physical Chemistry
,
Working Paper
, Title:

Impact of the experimental bandwidth on circularly polarized luminescence measurements of lanthanide complexes: the case of erbium(III).

, Authors: Annika Sickinger, Bruno Baguenard, Amina Bensalah-Ledoux, Yannick Guyot, Laure Guy, Fabrice Pointillart, Olivier Cador, Maxime Grasser, Boris Le Guennic, François Riobé, Olivier Maury, Stephan Guy
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-btdfk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Consistent analytical second derivatives of the Kohn–Sham DFT energy in the framework of the Conductor-like screening Model (COSMO) through Gaussian charge distributions

, Authors: Ansgar Pausch
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-pnw62
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular and Automated Synthesis of Oligonucleotide-Small Molecule Conjugates for Cathepsin B Mediated Traceless Release of Payloads

, Authors: Cheng Jin, Siqi Li, Katherine Vallis, Afaf El-Sagheer, Tom Brown
Version undefined posted 12 January 2024
Posted
Jan 12, 2024
10.26434/chemrxiv-2024-41x63
 
Category: Catalysis
,
Working Paper
, Title:

Non-Steady State Validation of Kinetic Models for Ethylene Epoxidation over Silver Catalysts

, Authors: Lilliana Brandão, Christian Reece
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-1f185
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Machine learning approaches in predicting allosteric sites

, Authors: Francho Nerín-Fonz, Zoe Cournia
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-4gf9b
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Making 1H-1H couplings more accessible and accurate with selective 2DJ NMR experiments aided by 13C satellites

, Authors: François-Xavier Cantrelle, Emmanuelle Boll, Davy Sinnaeve
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-g7l32
 
Category: Energy
,
Working Paper
, Title:

How Low can you Go? Nanoscale Membranes for Efficient Water Electrolysis

, Authors: Lucas A. Cohen, Matthew S. Weimer, Kyungmin Yim, Jingjing Jin, Daniela V. Fraga Alvarez, Arrelaine A. Dameron, Christopher B. Capuano, Ryan J. Ouimet, Serafina Fortiner, Daniel V. Esposito
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-qp2rs
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

How 2D nanoflakes improve transport in mixed matrix membranes: insights from a simple lattice model and dynamic mean field theory

, Authors: Tianmu Yuan, Lev Sarkisov
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-zn5w7-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Baldwin and Whitehead’s Manzamine Alkaloids Biosynthesis Hy-pothesis Involves a Finely Tuned Reactivity of C3 Unit: a High-Throughput Experimentation Approach

, Authors: Axel Leblond, Alexandre Nguyen, Charlotte Alcover, Karine Leblanc, Jean-François Gallard, Delphine Joseph, Erwan Poupon, Mehdi Beniddir
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2022-nk2cs-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Catalytic Antioxidant Activity of Two Diterpenoid Polyphenols of Rosemary, Carnosol and Isorosmanol, against Lipid Oxidation in the Presence of Cysteine Thiol

, Authors: Hayate Higashino, Asuka Karatsu, Toshiya Masuda
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-zjdhn-v3
 
Category: Materials Science
,
Working Paper
, Title:

Molecular O2 Dimers and Lattice Instability in a Perovskite Electrocatalyst

, Authors: Jan Bosse, Jian Gu, Jaewon Choi, Vladimir Roddatis, Yong-Bin Zhuang, Nagaarjhuna A. Kani, Anna Hartl, Mirian Garcia-Fernandez, Ke-Jin Zhou, Alessandro Nicolaou, Thomas Lippert, Jun Cheng, Andrew Akbashev
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-w7b90-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DeepSPInN - Deep reinforcement learning for molecular Structure Prediction from Infrared and 13C NMR spectra

, Authors: Sriram Devata, Bhuvanesh Sridharan, Sarvesh Mehta, Yashaswi Pathak, Siddhartha Laghuvarapu, Girish Varma, Deva Priyakumar
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-drhmj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Betaketothioesters in Organocatalysis: Harnessing Nucleophilic Reactivity, the Fluorophobic Effect, and Expanding the Substrate Repertoire

, Authors: Maciej Dajek, Paulina Kubiak, Julia Bąkowicz, Błażej Dziuk, Rafał Kowalczyk
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-nl054-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Subcellular targeted anion transporters

, Authors: William G. Ryder, Marcus E. Graziotto, Aviva Levina, Bryson Hawkins, David E. Hibbs, Elizabeth J. New, Philip A. Gale
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-m3p3j-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Scoring Methods in Lead Optimization of Molecular Glues

, Authors: Lei Jia, Dahlia Weiss, Benjamin Shields, Brian Claus, Veerabahu Shanmugasundaram, Stephen Johnson, Jennifer Riggs, Christoph Zapf
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-4hn4s-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rapid glycan labelling with fluorogenic molecular rotor dyes and nucleic acid stains responding to changes of the cell surface

, Authors: Alen Kocak, Amal Homer, Antonia Feida, Florian Telschow, Jacob Gorenflos, Cihan Baydaroglu, Michael Gradzielski, Christian Hackenberger, Ulrike Alexiev, Oliver Seitz
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-84nng-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

NMR Analyses of-1,3-Bridged Calix[4]arene Conformations

, Authors: Ryan P Madigan, Brandon B Fulton, Whitney E Gerro, Paula F Nino, Bryce Vilaysane, Narda R Dominguez, Austin J Carlson, Benjamin J P Jones, Carl J Lovely, Frank W Foss Jr.
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-g4jsc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Endergonic synthesis driven by chemical fuelling

, Authors: Enzo Olivieri, James M. Gallagher, Alexander Betts, Toufic W. Mrad, David A. Leigh
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-6nqn3-v2
 
Category: Catalysis
,
Working Paper
, Title:

Insight into selectivity differences of glycerol electro-oxidation on Pt(111) and Ag(111)

, Authors: Zhe Meng, David Tran, Johan Hjelm, Henrik Kristoffersen, Jan Rossmeisl
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-1z5h6-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Charge regulation triggers condensation of short oligopeptides to polyelectrolytes

, Authors: Sebastian Pineda, Roman Staňo, Anastasiia Murmiliuk, Pablo Blanco, Patricia Montes, Zdeněk Tošner, Ondřej Groborz, Jiří Pánek, Martin Hrubý, Miroslav Štepánek, Peter Kosovan
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-8s081-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Visualization of membrane localization and functional state of CB2R pools by matched agonist and inverse agonist probe pairs

, Authors: Malgorzata Wasinka-Kalwa, Anahid Omran, Leonard Mach, Jara Bouma, Lucia Scipioni, Xiaoting Li, Silke Radetzki, Yelena Mostinski, Maria Schippers, Thais Gazzi, Cas Horst van der, Benjamin Brennecke, Annaleah Hanske, Yuliya Kolomeets, Wolfgang Guba, David Sykes, Jens Peter von Kries, Johannes Broichhagen, Tian Hua, Dmitry Veprintsev, Laura Heitmann, Sergio Oddi, Mauro Maccarrone, Uwe Grether, Marc Nazare
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-q741f
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quantitative and rapid detection of nanoplastics labeled by luminescent metal phenolic networks using surface enhanced Raman scattering

, Authors: Haoxin Ye, Guang Gao, Tianxi Yang
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-0b8ft
 
Category: Organic Chemistry
,
Working Paper
, Title:

tert-Butyl as a Functional Group: Non-Directed Catalytic Hydroxylation of Sterically Congested Primary C−H Bonds

, Authors: Siu-Chung Chan, Andrea Palone, Massimo Bietti, Miquel costas
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-0cprf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SmartGraph API: Programmatic Knowledge Mining in Network- Pharmacology Setting

, Authors: Gergely Zahoránszky-Kőhalmi, Brandon Walker, Nathan Miller, Brett Yang, Dhatri V. L. Penna, Jessica Binder, Timothy Sheils, Ke Wang, Jennifer King, Hythem Sidky, Sridhar Vuyyuru, Jeyaraman Soundarajan, Samuel G. Michael, Alexander G. Godfrey, Tudor I. Oprea
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-0psx3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Competition Between Water-Water Hydrogen bonds and Water-pi Bonds in Pyrene-Water Cluster Anions

, Authors: Heinrich Salzmann, Anne Rasmussen, Joel Eaves, J. Mathias WEBER
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-jpwhj
 
Category: Analytical Chemistry
,
Review
, Title:

A robust “bottom up” proteomics pipeline is integral for assessing protein structure using hydroxyl radical protein footprinting mass spectrometry.

, Authors: Rohit Jain, Nayeon Jeon, Janna Kiselar, Mark R. Chance
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-rwj5z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Computational Comparison Between Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease. Implications for Resistance Mechanisms

, Authors: Johanna Schillings, Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-thvcv
 
Category: Catalysis
,
Working Paper
, Title:

THE ROLE OF cis-MoO2(BHAN)2 COMPLEX IN HALOPEROXIDASE MIMICKING OXIDATIVE BROMINATION

, Authors: Priyangana Deb
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-5b3w6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Optimized 13C-TrEnDi enhances the sensitivity of plasmenyl ether glycerophospholipids and demonstrates compatibility with other derivatization strategies

, Authors: Samuel Shields, Carlos Canez, Christian Rosales, Joshua Roberts, Hillary Bourgaize, Peter Pallister, Jeffrey Manthorpe, Jeffrey Smith
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-dj7qx
 
Category: Materials Science
,
Working Paper
, Title:

A simple periodic peptide derived from Pinctada fucata Pif80 protein induces aragonite nucleation in magnesium absence

, Authors: Bidisha Tah, Amir Berman, Alexander Upcher
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-xw9f0
 
Category: Nanoscience
,
Working Paper
, Title:

First Cu-Nanostar as Sustainable Catalyst Realized through Synergistic Effects of Bowl-shaped Features and Surface Activation of Sporopollenin Exine

, Authors: Vijayendran Gowri, Sarita Kumari, Raina Sharma, Abdul Selim, Govindasamy Jayamurugan
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-z93sj
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Structural isomerism-tuned magnetisation relaxation dynamics in lanthanide coordination complexes

, Authors: Steen Hansgaard Hansen, Christian Dirk Buch, Stergios Piligkos
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-p6wkk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Multigram Synthesis of 4,4-disubstituted-3-oxopyrrolidones – efficient starting material for diverse 3 functionalized pyrrolidones

, Authors: Semen Bondarenko, Anatolii Fedorchenko, Pavlo Novosolov, Oleksandr Marchenko, Anton Hanopolskyi, Yulian Volovenko, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-f594p
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Tag-Free Protein Modification by Lipoate Ligase A: Exploring Substrate Tolerance

, Authors: Shunsuke Yamazaki, Kazutoshi Takahashi, Yutaka Matsuda
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-50psl
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Machine learning based knowledge discovery and modeling of silicon content of molten iron from a blast furnace

, Authors: Sri Harsha Nistala, Jayasree Biswas, Rajan Kumar, Rohan Pandya, Pradeep Rathore, Mahesh Mynam, Venkataramana Runkana, Sristy Raj, Adity Ganguly
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-51zj6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Low-toxicity nanoMolar scaffolds with hundreds of variants generated by computational co-evolution into prokaryotic potassium channel cavities

, Authors: julio coll
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-vlxbt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Template-Directed Synthesis of Strained meso-meso-Linked Porphyrin Nanorings

, Authors: Jeff Van Raden, Jie-Ren Deng, Henrik Gotfredsen, Janko Hergenhahn, Michael Clarke, Matthew Edmondson, Jack Hart, James O'Shea, Fernanda Duarte, Alex Saywell, Harry Anderson
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-skz1w
 
Category: Organic Chemistry
,
Working Paper
, Title:

In vitro and in silico studies of prenylated phenylpropanoids of green propolis and their derivatives against cariogenic bacteria

, Authors: Tatiana Vieira, Anna Santos, Sara Souza, Ismail Daoud, Seyfeddine Rahalie, Noureddine Amdouni, Júlia Barco, Lucas Paula, Jairo Bastos, Carlos Martins, Ridha Ben Said, Antônio Crotti
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-lml8j
 
Category: Materials Science
,
Working Paper
, Title:

Assessing Molecular Doping Efficiency in Organic Semiconductors with Reactive Monte Carlo

, Authors: Archana Verma, Nicholas Jackson
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-wkjrc
 
Category: Polymer Science
,
Working Paper
, Title:

Biotin-Initiated Poly(Oxazoline)s

, Authors: Joseph Garcia, Ashley Vergara Mendez, Ellen Sletten
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-v0n1h
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cu(II)-Assisted Novel Covalent Warheads for Proteome-wide Cysteine Profiling

, Authors: Songsen Fu, Yingrui Yao, Jiaqi Chen, Xiaoran Mao, Bang Hong, Feng Ni
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-nstff
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Observation of Enamine-Derived Radicals with Time-Resolved Electron Paramagnetic Resonance

, Authors: Shixue Zhang, Liang Cheng, Jian-Qing Qi, Zongbin Jia, Long Zhang, Lei Jiao, Xingwei Guo, Sanzhong Luo
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-r7hxq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model

, Authors: Tomislav Piteša, Severin Polonius, Leticia González, Sebastian Mai
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-r1436
 
Category: Materials Chemistry
,
Working Paper
, Title:

Transdermal hydrogen sulfide delivery enabled by open metal site metal-organic frameworks

, Authors: Ruth Mandel, Piyusha Lotlikar, Tomce Runcevski, Jung-Hoon Lee, Joshua Woods, Tristan Pitt, Justin Wilson, Phillip Milner
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-53ckp
 
Category: Physical Chemistry
,
Working Paper
, Title:

Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase

, Authors: Mohammed Bin Jassar, Carine Michel, Sara Abada, Theo De Bruin, Sylvain Tant, Carlos Nieto, Stephan N. Steinmann
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-l39vg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A lysate-based TR-FRET approach for the facile quantification of cellular drug concentration

, Authors: N. Connor Payne, Ralph Mazitschek
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-2v7k1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evaluation of Ketoclomazone and its Analogues as Inhibitors of Thiamine Diphosphate (ThDP)-dependent Enzymes

, Authors: Alex H. Y. Chan, Terence C. S. Ho, Imam Fathoni, Rawia Hamid, Anna K. H. Hirsch, Kevin J. Saliba, Finian James Leeper
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-b3d86
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ultrasonic or Microwave Modified Continuous Flow Chemistry for The Synthesis of Tetrahydrocannabinol: Observing Effects Of Various Solvents And Acids

, Authors: Giovanni Ramirez, Tesfay Tesfatsion, Maite Docampo-Palacios, Ivan Cruces, Adam Hellmann, Alex Okhovat, Monica Pittiglio, Kyle Ray, Westley Cruces
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-g4jbr
 
Category: Energy
,
Working Paper
, Title:

Synthesis, electronic structure, and redox chemistry of Li2MnP2S6, a candidate high-voltage cathode material

, Authors: Yi-Ting Cheng, Yuta Fujii, Yu Nomata, Madhulika Mazumder, Nataly Carolina Rosero-Navarro, Aichi Yamashita, Yoshikazu Mizuguchi, Chikako Moriyoshi, Takao Mitsudome, Kiyoharu Tadanaga, Akira Miura, Christopher J. Bartel
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-sd2kb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Sampling Chemical Space: Activity Cliffs, Extended Similarity, and ML Performance

, Authors: Kenneth Lopez-Perez, Ramon Miranda-Quintana
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-c9n3w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanism of Z-Selective Allylic Functionalization via Thianthrenium Salts

, Authors: Karina Targos, Achyut Gogoi, Ángel Renteria-Gomez, Min Ji Kim, Osvaldo Gutierrez, Zachary Wickens
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-rbgxs
 
Category: Catalysis
,
Working Paper
, Title:

Revisiting the Reactivity of the Dismissed Hydrogen Atom Transfer Catalyst Succinimide-N-oxyl

, Authors: Cheng Yang, Luke Farmer, Derek Pratt, Stephen Maldonado, Corey Stephenson
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-z5sr4
 
Category: Catalysis
,
Working Paper
, Title:

Influence of Acid Strength on Olefin Selectivity of Chabazite (CHA) Framework Zeolite/Zeotypes during Tandem CO2 Hydrogenation

, Authors: Fatima Mahnaz, Jasan Mangalindan, Jenna Vito, Ryan Helmer, Manish Shetty
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-kv4c0
 
Category: Physical Chemistry
,
Working Paper
, Title:

Evaporative drying of sessile droplets as a means of monitoring UiO-66 MOF synthesis and quality

, Authors: Salini Kar, Nandita Basu, Mostakim Sk, Mithun Chowdhury
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-vtztv
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Molecular-Strain Driven Phosphinidene Reactivity of a Phosphanorcaradiene

, Authors: Gengwen Tan, Yizhen Chen, Dongmin Wang, Li Zhang
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-sd6mz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transition metals vs. chalcogens: the impact on NOx adsorption on MoS2, MoSe2 and WS2 transition-metal dichalcogenides

, Authors: Piotr Radomski, Maciej Szary
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-8vckz
 
Category: Materials Science
,
Working Paper
, Title:

Multimaterial 3D Laser Printing of Cell-Adhesive and Cell-Repellent Hydrogels

, Authors: Niklas Schwegler, Tanisha Gebert, Maria Villiou, Federico Colombo, Barbara Schamberger, Christine Selhuber-Unkel, Franziska Thomas, Eva Blasco
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-f94sf
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Simple Regeneration Process Using a CO2-switchable Solvent for Cellulose Hydrogels

, Authors: Arata Matsui, Deandra Ayu Putri, Morgan L. Thomas, Yuko Takeoka, Masahiro Rikukawa, Masahiro Yoshizawa-Fujita
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-b32m2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

SYNTHESIS AND CHARACTERIZATION OF A DIOXOMOLYBDENUM COMPLEX [cis-MoO2(BHAN)2] USING β-HYDROXY-α-NAPHTHALDEHYDE (BHAN) AS LIGAND

, Authors: Priyangana Deb
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-7mdj7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Trivalent Cations Slow Electron Transfer to Macrocyclic Heterobimetallic Complexes

, Authors: Joseph Karnes, Amit Kumar, Julie Hopkins Leseberg, Victor Day, James Blakemore
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-nhj5w
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Advancing Material Property Prediction: Using Physics-Informed Machine Learning Models for Viscosity

, Authors: Alex K. Chew, Matthew Sender, Zachary Kaplan, Anand Chandrasekaran, Jackson Chief Elk, Andrea R. Browning, H. Shaun Kwak, Mathew D. Halls, Mohammad Atif Faiz Afzal
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-1qfw8-v2
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Water Electrolysis by Co-Cu-W Mixed Metal Oxides: In-sights from Operando X-ray Absorption Spectroscopy

, Authors: Nikita Gupta, Carlo Segre, Carsten Streb, Dandan Gao, Ksenija Glusac
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2023-wn28g-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tris-Azo Triangular Paraphenylenes: Synthesis and Reversible Interconversion into Radial π-Conjugated Macrocycles

, Authors: Tomohito Ide, Wei-Ci Huang, Masaki Horie
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-kpz68-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Heteroepitaxial MOF-on-MOF photocatalyst for solar-driven water splitting

, Authors: Thibaut Le Huec, Antón López-Francés, Isabel Abánades Lázaro, Sergio Navalón, Herme G. Baldoví, Mónica Giménez-Marqués
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-k0z70
 
Category: Nanoscience
,
Working Paper
, Title:

Fulfilling the industrial potential of nanocellulose

, Authors: Rosaria Ciriminna, Giuseppe Angellotti, Rafael Luque, Matteo Formenti, Cristina Della Pina, Mario Pagliaro
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-wsvkz
 
Category: Materials Science
,
Working Paper
, Title:

The interplay between calcite crystal nucleation on polydiacetylene template and its amorphization by phosphoserine

, Authors: Bidisha Tah, Amir Berman, Saja Nasser, Jürgen Jopp, Gil Goobes, Anna Stepansky, Yehonatan Glick
Version undefined posted 17 January 2024
Posted
Jan 17, 2024
10.26434/chemrxiv-2024-mdqtl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

SHP-1 Variants Broaden the Understanding of pH-Dependent Activities in Protein Tyrosine Phosphatases

, Authors: Ruidan Shen, Alfie-Louise Brownless, Nikolas Alansson, Marina Corbella, Shina Caroline Lynn Kamerlin, Alvan Hengge
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-rbbnk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel machine learning approach toward classification model of HIV-1 integrase inhibitors

, Authors: Tieu-Long Phan, Hoang-Son Lai Le, Gia-Bao Truong, The-Chuong Trinh, Van-Thinh To, Phuoc-Chung Van Nguyen, Thanh-An Pham, Tuyen Ngoc Truong
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-hgrzx
 
Category: Energy
,
Working Paper
, Title:

Electrically Insulated Catalyst-Ionomer Anode Interfaces towards Durable Alkaline Membrane Electrolyzer

, Authors: Minkyoung Kwak, Kasinath Ojha, Meikun Shen, Shannon W. Boettcher
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-lp0l6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stellane at the Forefront: Derivatization and Reactivity Studies of a Promising Saturated Bioisostere of ortho‐Substituted Benzenes

, Authors: Oleh Smyrnov, Kostiantyn Melnykov, Olexandr Pashenko, Dmytro Volochnyuk, Serhiy Ryabukhin
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-rlf5q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Collective synthesis of highly oxygenated (furano)germacranolides from Elephantopus mollis and Elephantopus tomentosus

, Authors: Rémi Patouret, Ning Cham, Shunsuke Chiba
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-17wtz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Enforcing Metal‒Arene Interactions in Bulky p-Terphenyl Bis(anilide) Complexes of Group 2 Metals (Be‒Ba): Potential Precursors for Low Oxidation State Alkaline Earth Metal Systems

, Authors: Dat Nguyen, Christoph Helling, Matthew Evans, Cameron Jones
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-mrfwv
 
Category: Polymer Science
,
Working Paper
, Title:

Estribec: Fast, Precise Estimation of Stribeck Curves in Tribology

, Authors: Kei-ichiro Takahashi, Keita Sakakibara, Hiroshi Watanabe, Yoshinobu Tsujii, Hiroshi Mamitsuka
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-2gddb
 
Category: Nanoscience
,
Working Paper
, Title:

Caged Gold Nanostars: A novel plasmonic nanoplatform with theranostics applications

, Authors: Aidan Canning, Tuan Vo-Dinh
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-njlv5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Comparative Structure Based Virtual Screening Utilizing Optimized AlphaFold Model Identifies Selective HDAC11 Inhibitor

, Authors: Fady Baselious, Sebastian Hilscher, Dina Robaa, Cyril Barinka, Mike Schutkowski, Wolfgang Sippl
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2023-cljlr-v2
 
Category: Materials Science
,
Working Paper
, Title:

How much water is there within calcium silicate hydrates? Probing water dynamics by Inelastic Neutron Scattering and Molecular Dynamics Simulations

, Authors: Zhanar Zhakiyeva, Valérie Magnin, Agnieszka Poulain, Sylvain Campillo, María Pilar Asta, Rogier Besselink, Stéphane Gaboreau, Francis Claret, Sylvain Grangeon, Svemir Rudic, Stéphane Rols, Mónica Jiménez-Ruiz, Ian C. Bourg, Alexander E.S. Van Driessche, Gabriel J. Cuello, Alejandro Fernandez-Martinez
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2023-9zj33-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention

, Authors: Cailum Stienstra, Liam Hebert, Patrick Thomas, Alexander Haack, Jason Guo, Scott Hopkins
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2023-f38b5-v2
 
Category: Catalysis
,
Working Paper
, Title:

Spin Polarized Electron Dynamics Enhance Water Splitting Efficiency by Yttrium Iron Garnet Photoanodes: A New Platform for Spin Selective Photocatalysis

, Authors: Harshad Gajapathy, Savini Bandaranayake, Emily Hruska, Aravind Vadakkayil, Brian P. Bloom, Stephen Londo, Jackson McClellan, Jason Guo, Daniel Russell, Frank M. F. de Groot, Fengyuan Yang, David H. Waldeck, Martin Schultze, L. Robert Baker
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2023-4dzxg-v2
 
Category: Materials Science
,
Working Paper
, Title:

Electronic structure characterization by photoelectron spectroscopy of BaZrS3 perovskite powder and thin film

, Authors: Stefania Riva, Soham Mukherjee, Sergei M. Butorin, Abdel R. Allan, Corrado Comparotto, Garima Aggarwal, Evelyn Johannesson, Mahmoud Abdel-Hafiez, Jonathan Scragg, Håkan Rensmo
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-mgkv1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Statistical distribution of binary ligands within rhodium–organic octahedra tunes microporosity in their assemblies

, Authors: Tomoki Tateishi, Javier Troyano, Shun Tokuda, Gavin A. Craig, Simon Krause, Alfredo López-Olvera, Ilich A. Ibarra, Shuhei Furukawa
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-s0765
 
Category: Materials Science
,
Working Paper
, Title:

Scalable Synthesis of Accordion-Like Multilayered Titanium Nitride in Air with Enhanced Performance as Catalytic Support for Oxygen Reduction

, Authors: Shuren Zhang, Rui Zhang, Zhiyuan Zhang, Kefan Shi, Genban Sun
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-8j81v
 
Category: Catalysis
,
Working Paper
, Title:

Composition effects of electrodeposited Cu-Ag nanostructured electrocatalysts for CO2 reduction

, Authors: Elena Plaza-Mayoral, Valery Okatenko, Kim Nicole Dalby, Hanne Falsig, Ib Chorkendorff, Paula Sebastian-Pascual, Maria Escudero-Escribano
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-tfkhh
 
Category: Polymer Science
,
Working Paper
, Title:

Characteristics and challenges of Poly(ethylene-co-vinyl acetate) solution electrospinning

, Authors: Laura Unverzagt, Oleksandr Dolynchuk, Olaf Lettau, Christian Wischke
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-3r12t
 
Category: Energy
,
Working Paper
, Title:

Engineering Robust Battery Interphases with Dilute Fluorinated Cations

, Authors: Chulgi Nathan Hong, Mengwen Yan, Oleg Borodin, Travis P. Pollard, Langyuan Wu, Manuel Reiter, Dario Gomez Vazquez, Katharina Trapp, Jimun Yoo, Netanel Shpigel, Jeremy I. Feldblyum, Maria R. Lukatskaya
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-47wv5
 
Category: Inorganic Chemistry
,
Review
, Title:

Inorganic Metal Thiocyanates

, Authors: Matthew Cliffe
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-tsqzh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 1-amino-3-aryl naphthalenes from bis(trifluoromethanesulfonyl)imide with diyne

, Authors: Takuji Kawamoto, Tetsushi Yamasaki, Tsubasa Ikazaki, Akio Kamimura, Hiroshi Matsubara
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-lwd3h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Triplet Energy Transfer Mechanism in Copper Photocatalytic N– and O–Methylation

, Authors: Martijn Hoving, Jacob-Jan Haaksma, Anne Stoppel, Lukas Chronc, Jonas Hoffmann, Sebastian B. Beil
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-lk6l8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Harnessing Diazoketones for the Efficient Synthesis of 2,4-Disubstituted-(1,3)Thiazoles: Scalable and Versatile Approach to Important Heterocyclic Scaffolds

, Authors: Viacheslav Pendiukh, Hanna Yakovleva, Ivan Stadniy, Olexandr Pashenko, Olesia Volovenko, Alexander Rozhenko, Serhiy Ryabukhin, Dmytro Volochnyuk
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-r2knw
 
Category: Energy
,
Working Paper
, Title:

High Energy Density and High Cycle Stability SiO Anodes Material Co-Doping with Graphene and Lithium Silicon Alloy

, Authors: Iok Hei Wong, Kai Meng Ho, Choi Ngo Sou
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-jbjb5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Nickel Perfluoroalkyl Complexes Supported by Simple Acetate Co-Ligands

, Authors: Cherry Ravidas, Scott Shreiber, David Vicic
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-7gb3v
 
Category: Catalysis
,
Review
, Title:

Lipase enzymes for sustainable synthesis of chiral active pharmaceutical ingredients (API) and key starting materials

, Authors: Sharada Prasanna Swain, Moumita Khanra
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-km1k1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photodegradable glyco-microfibers fabricated by the self-assembly of cellobiose derivatives bearing nitrobenzyl groups

, Authors: Bioru Okumura, Eriko Yamaguchi, Naoko Komura, Taku Ohtomi, Shin-ichiro Kawano, Hiroshi Katagiri, Hiromune Ando, Masato Ikeda
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-jg4p5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Photoinduced Luminescence Activation of Hydrophilic ‘Caged’ Carbons Dots

, Authors: Aviya Akari, Maria Narciso, Emmanuel Fagbohun, Roberto Botelho, Stefania Impellizzeri
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-cx9rk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of Naphthalimide Diazene-Based Fluorescence Turn-on Molecules Responsive to Sulfinates

, Authors: Hiroki Tanimoto, Shogo Kyogaku, Aoi Otsuki, Takenori Tomohiro
Version undefined posted 18 January 2024
Posted
Jan 18, 2024
10.26434/chemrxiv-2024-t95cn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Oxidative Cyclization and Enzyme-free Deiodination of Thyroid Hormones

, Authors: Julian Spils, Lucien Caspers, Pim Puylaert, Boris Johannes Nachtsheim
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-lqg5k
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Dinuclear Ru(II) Schiff-Base Complex Catalyzed One-pot Synthesis of Quinolines through Acceptorless Dehydrogenative Coupling of Secondary Alcohols with 2-Nitrobenzyl Alcohol

, Authors: Gopal Deshmukh, Santosh J. Gharpure, Ramaswamy Murugavel
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-lzs12
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

, Authors: David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2022-dsbm5-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

The odd-number cyclo[13]carbon and its dimer cyclo[26]carbon

, Authors: Florian Albrecht, Igor Rončević, Yueze Gao, Fabian Paschke, Alberto Baiardi, Ivano Tavernelli, Shantanu Mishra, Harry L. Anderson, Leo Gross
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2023-ddrh7-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Stability of the protactinium(V) mono-oxo cation probed by first-principle calculations

, Authors: Tamara Shaaban, Florent Réal, Rémi Maurice, Valérie Vallet
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2023-zl9tn-v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis, Structural Reassignment, and Biological Evaluation of the Anti-Inflammatory Macrolactone 13-Hydroxy-14-deoxyoxacyclododecindione

, Authors: Kevin Seipp, Claudia Kammler, Nils Rossdam, Paul Eckhardt, Anna Kiefer, Gerhard Erkel, Till Opatz
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-vzmbx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fluoride Retention During Low Temperature Organic Removal from Imidazolium-Containing Zeolites by Ozone Treatment

, Authors: Zihao Rei Gao, Carlos Márquez Álvarez, Salvador R. G. Balestra, Huajian Yu, Luis A. Villaescusa, Miguel Camblor
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-z03wx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Continuous Flow Scale-Up of Enantiospecific Solid-to-Solid Photodecarbonylation Chemistry Through Pulsed Flow Operation and Inline Crystallization

, Authors: Bavo Vandekerckhove, Bart Ruttens, Bert Metten, Christian Stevens, Thomas Heugebaert
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-sxkmc
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Fast formation of anode-free Li-metal batteries by pulsed current

, Authors: Katarina Cicvarić, Leon Merker, Bojing Zhang, Fuzhan Rahmanian, Miran Gaberšček, Helge Sören Stein
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2023-s49kw-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Innovative Integration of Butina Clustering with Ensemble Learning Techniques for the Refined Pharmacophore Modeling of Apelin Receptor Agonists: A High-Impact Computational Approach

, Authors: Xuan-Truc Dinh Tran, Tieu-Long Phan, Van-Thinh To, Ngoc-Vi Nguyen Tran, Nhu-Ngoc Song Nguyen, Dong-Nghi Hoang Nguyen, Ngoc-Tam Nguyen Tran, Tuyen Ngoc Truong
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-k6wtc
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Understanding the Remarkable Stability of Well-defined Dinuclear Copper(I) Carbene Complexes

, Authors: Roel L. M. Bienenmann, Marianne R. de Vries, Martin Lutz, Daniel L. J. Broere
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-gz9hl
 
Category: Materials Science
,
Working Paper
, Title:

High NO2 gas sensing performance of tin-dichalcogenides at room temperature via high-energy mechanical milling synthesis

, Authors: Miecio de Oliveira Melquiades, Leonardo Soares Oliveira, Ranilson Angelo Silva, Marcelo Ornaghi Orlandi
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-np6zg
 
Category: Energy
,
Working Paper
, Title:

Organic semiconductor-BiVO4 tandems for solar-driven H2O and CO2 splitting

, Authors: Celine Yeung, Virgil Andrei, Tack Ho Lee, James Durrant, Erwin Reisner
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-ql0bc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of a Sulfamate Tethered Aza-Michael Cyclization Allows for the Preparation of (-)-Negamycin tert-Butyl Ester

, Authors: Shyam Sathyamoorthi, Harshit Joshi, Appasaheb Nirpal, Debobrata Paul, Steven Kelley, Joel Mague
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-f6tnd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iodine(III)-Catalyzed Oxidative Cyclization of Aryl Amines to Construct Benzimidazoles

, Authors: Carmen White, Sherlyn Cazares, Efren Gonzales-Cortes, Tom Driver
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-v5gst
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In situ monitoring of the Shikimate pathway: A combinatorial approach of Raman reverse stable isotope probing and hyperspectral imaging.

, Authors: Jiro Karlo, Aryan Gupta, SURYA PRATAP SINGH
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-gt124
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Impact of Symmetry and Donor Set on the Electronic Energy Levels in Nine-coordinated Eu(III) and Sm(III) Crystals Structures Determined from Single Crystal Luminescence Spectra

, Authors: Sabina Svava Mortensen, Villads R. M. Nielsen, Thomas Just Sørensen
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-w5sxn
 
Category: Physical Chemistry
,
Working Paper
, Title:

One Touch Is All It Takes: the Supramolecular Interaction between Ubiquitin and Lanthanide Complexes Revisited by Paramagnetic NMR and Molecular Dynamics

, Authors: Karen Dos Santos, Alessio Bartocci, Natacha Gillet, Sandrine Denis-Quanquin, Amandine Roux, Eugene Lin, Zeren Xu, Raphaël Finizola, Pauline Chedozeau, Xi Chen, Cédric Caradeuc, Mathieu Baudin, Gildas Bertho, François Riobé, Olivier Maury, Elise Dumont, Nicolas Giraud
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-hqs1t
 
Category: Polymer Science
,
Working Paper
, Title:

Comparison of Classical and Fractional Viscoelastic Models for Describing Entangled Polymer Solutions

, Authors: Robert Franz Schmidt, Horst Henning Winter, Michael Gradzielski
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-hff6n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design and synthesis of 4-amino-2’,4’-dihydroxyindanone derivatives as potent inhibitors of tyrosinase and melanin biosynthesis in human melanoma cells

, Authors: Leticia M. Lazinski, Morane Beaumet, Brayan Roulier, Rémy Gay, Guy Royal, Marc Maresca, Romain Haudecoeur
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2023-n05tm-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Periodic table screening for enhanced positive contrast in MRI and in vivo uptake in glioblastoma

, Authors: Aitor Herraiz, M. Puerto Morales, Lydia Martínez-Parra, Nuria Arias-Ramos, Pilar López-Larrubia, Lucía Gutierrez, Jesús Mejías, Carlos Díaz-Ufano, Jesús Ruiz-Cabello, Fernando Herranz
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2023-m0326-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Enantiodivergent Biosynthesis of β-Hydroxy esters by Self-Sufficient Heterogeneous Biocatalysts in Continuous Flow.

, Authors: Daniel Andrés-Sanz, Ainhoa Maiz-Iginitz, Juan M. Bolivar, Alejandro H. Orrego, Haritz Sardon, Fernando López Gallego
Version undefined posted 19 January 2024
Posted
Jan 19, 2024
10.26434/chemrxiv-2024-ws15r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Integration of Wnt-inhibitory Activity and Structural Novelty Scoring Results to Uncover Novel Bioactive Natural Products: New Bicyclo[3.3.1]non-3-ene-2,9-diones from the Leaves of Hymenocardia punctata.

, Authors: Luis Quiros-Guerrero, Laurence Marcourt, Nathareen Chaiwangrach, Alexey Koval, Emerson Ferreira-Queiroz, Bruno David, Antonio Grondin, Vladimir Katanaev, Jean-Luc Wolfender
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-96nz6
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Scalable Synthesis of Adjuvanting Antigen Depots Based on Met-al-Organic Frameworks

, Authors: Ryanne N. Ehrman, Olivia R. Brohlin, Yalini H. Wijesundara, Sneha Kumari, Orikeda Trashi, Thomas S. Howlett, Ikeda Trashi, Fabian C Herbert, Arun Raja, Shailendra Koirala, Nancy Tran, Noora M. Al-Kharji, Wendy Tang, Milinda C. Senarathna, Laurel M. Hagge, Ronald A. Smaldone, Jeremiah Gassensmith
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2023-gtl30-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Atomic-scale insights into topotactic transformations in extra-large pore silicate zeolites using time-resolved 3D electron diffraction

, Authors: Yi Luo, Hao Xu, Yue Han, Wen Tong, Meichen Jiao, Naihong Wang, Jingang Jiang, Xiaodong Zou, Peng Wu
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2023-pdtg4-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis and Optical Property Modulation of Substituted [2,2]-paracylophanes through Through-Space Conjugation

, Authors: Sushil Lambud, Anil Bhadke, Zahir Ali Siddiqui, Vaishali Chaudhari, Nagaiyan Sekar, Rajesh Bhosale, Sandeep More
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2023-fwlm5-v2
 
Category: Energy
,
Review
, Title:

Overview of Electrode Advances in Commercial Li-ion Batteries

, Authors: SARTHAK PATNAIK
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2023-8v37k-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molten Salt-Assisted synthesis of Titanium Nitride

, Authors: Mahsa Parvizian, Jonathan De Roo
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-gqnf9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Pre-analytical (mis)handling of plasma investigated by 1H-NMR metabolomics

, Authors: Daniel Malmodin, Anders Bay Nord, Huma Zafar, Linda Paulson, Göran Karlsson, Åsa Torinsson Naluai
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-5ppgz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Catalyzed Perarylation of Cyclopentadiene: Synthesis of Hexaarylcyclopentadienes

, Authors: Yohan Gisbert, Pablo Simón Marqués, Caterina Baccini, Seifallah Abid, Nathalie Saffon-Merceron, Gwénaël Rapenne, Claire Kammerer
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-d7fxg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

ChemPrice, a Python package for automated chemical price search

, Authors: Murat Cihan Sorkun, Baptiste Saliou, Süleyman Er
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-1bxgg
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

HCN Dimers to HCN Tetramers: Computational Exploration of Binary Reactions

, Authors: Sunanda Panda, Saikat Roy, Maya Khatun, Anakuthil Anoop
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-c5mzp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Graph Transformer: Stepping Beyond ALIGNN Into Long-Range Interactions

, Authors: Marco Anselmi, Greg Slabaugh, Rachel Crespo-Otero, Devis Di Tommaso
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-rxwbc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dynamic, remote-controllable electroactive hydrogel waveguide architectures

, Authors: Oscar Alejandro Hererra Cortes, Kathryn A. Benincasa, Kevin Vaughan, Derek R. Morim, Natalie Blanchard, Tomas Omasta, Kalaichelvi Saravanamuttu
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-sjhn0
 
Category: Polymer Science
,
Working Paper
, Title:

Tricyclononenes and Tricyclononadienes as Efficient Monomers for ROMP: Understanding Structure–Propagation Rate Relationships and Enabling Facile Post-Polymerization Modification

, Authors: Landon Kilgallon, Timothy McFadden, Matthew Sigman, Jeremiah Johnson
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-09h35
 
Category: Materials Chemistry
,
Review
, Title:

The Promise and Potential of Metal-Organic Frameworks and Covalent Organic Frameworks in Vaccine Nanotechnology

, Authors: Yalini H. Wijesundara, Thomas S. Howlett, Sneha Kumari, Jeremiah Gassensmith
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-bdx77
 
Category: Materials Science
,
Working Paper
, Title:

Electronic structure orientation as a map of in-plane antiferroelectricity in beta'- Indium(III) Selenide

, Authors: Joseph L. Spellberg, Lina Kodaimati, Prakriti P. Joshi, Nasim Mirzajani, Liangbo Liang, Sarah B. King
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-lmx75
 
Category: Polymer Science
,
Working Paper
, Title:

Accurate Determination of Reactivity Ratios for Copolymerization Reactions with Reversible Propagation Mechanisms

, Authors: David Lundberg, Landon Kilgallon, Julian Cooper, Francesca Starvaggi, Yan Xia, Jeremiah Johnson
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-wpmm3
 
Category: Energy
,
Working Paper
, Title:

A Reversible Four-electron Sn Metal Aqueous Battery

, Authors: Jianbo Wang, Sofia K. Catalina, Zhelong Jiang, Xin Xu, Qin Tracy Zhou, William C. Chueh, J. Tyler Mefford
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-475km
 
Category: Catalysis
,
Working Paper
, Title:

A Robust Heterogeneous Chiral Phosphoric Acid Enables Multi Decagram Scale Production Of Optically Active N, S-Ketals

, Authors: Aitor Maestro, Bhanwar Malviya, Gerald Auer, Sandor Ötvös, Oliver Kappe
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-s5jff
 
Category: Polymer Science
,
Working Paper
, Title:

Water-Soluble Poly(phenylene ethynylene)s that Contain Phosphonium Pendant Groups

, Authors: Isaí Barboza-Ramos, Habtom Gobeze, Daniel Wherrit, Kirk Schanze
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-4x2d0
 
Category: Nanoscience
,
Working Paper
, Title:

Probing Scaffold Size Effects on Multivalent Lectin-Glycan Binding Affinity, Thermodynamics and Antiviral Potency Using Polyvalent Glycan-Gold Nanoparticles

, Authors: Rahman Basaran, Darshita Budhadev, Amy Kempf, Inga Nehlmeier, Nicole Hondow, Stefan Pöhlmann, Yuan Guo, Dejian Zhou
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-bnwh1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In Defense of (Certain) Pople-Type Basis Sets

, Authors: Montgomery Gray, Paige Bowling, John Herbert
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-jz473
 
Category: Energy
,
Working Paper
, Title:

Electret-Nanopore Ionic Flux Generator

, Authors: Abdullahi Isse
Version undefined posted 22 January 2024
Posted
Jan 22, 2024
10.26434/chemrxiv-2024-2b57n
 
Category: Physical Chemistry
,
Review
, Title:

Recent advances and biophysical applications of atomic force microscopy in cancer research: An overview

, Authors: Bharath Sampath Kumar
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-wwvbt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Efficient Approach for Obtaining Small and Macro-molecular 1H NMR Spectra Based on Neural Network

, Authors: xiongjie xiao, Qianqian Wang, Xin Chai, Xu Zhang, Bin Jiang, Maili Liu
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-nh9mx
 
Category: Catalysis
,
Working Paper
, Title:

Nucleopalladation Guided Three-Component Vicinal and Geminal Dicarbofunctionalization of Allylamines

, Authors: Nityananda Ballav, Shib Nath Saha, Shailesh Yadav, Mahiuddin Baidya
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-77qnb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Metabolically Integrated Lossen Rearrangement in Escherichia coli

, Authors: Stephen Wallace, Nick Johnson, Marcos Valenzuela Ortega, Annemette Kjeldsen, Keith Mulholland
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-g4sbt
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and reactivity of bis-tris(pyrazolyl)borate lanthanide-aluminium heterobimetallic trihydride complexes

, Authors: Tajrian Chowdhury, Fáinché Murphy, Alan R. Kennedy, Claire Wilson, Joy H. Farnaby, Catherine E. Weetman
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-fx65b
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Exploring the Chemical Subspace of RPLC: a Data Driven Approach

, Authors: Denice van Herwerden, Alexandros Nikolopoulos, Leon Barron, Jake O'Brien, Bob Pirok, Kevin Thomas, Saer Samanipour
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2023-bdwh0-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Intramolecular London Dispersion Interactions in Single-Molecule Junctions

, Authors: Matthew O. Hight, Joshua Y. Wong, Ashley E. Pimentel, Timothy A. Su
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2023-0mdlq-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space

, Authors: Bojun Liu, Jordan G. Boysen, Ilona Christy Unarta, Xuefeng Du, Yixuan Li, Xuhui Huang
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-r8gjv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Synthesisof Pyrroles by Decarboxylative Ethynyl Methylene Cyclic Carbamates (EMCCs) and Amines Catalyzed by a Binuclear Copper Complexe

, Authors: Shi-Wu Li, Yujie Zhao
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-8wn5c
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of a Dioxomolybdenum Complex [cis-MoO2(OV)2] Using Ortho-Vanilline (OV) as a Ligand

, Authors: Priyangana Deb
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-9f3jx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Finding relevant retrosynthetic disconnections for stereocontrolled reactions

, Authors: Olaf Wiest, Christoph Bauer, Paul Helquist, Per-Ola Norrby, Samuel Genheden
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-l48f9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

JEDI: A versatile code for strain analysis of molecular and periodic systems under deformation

, Authors: Henry Wang, Sanna Benter, Wilke Dononelli, Tim Neudecker
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-h9skd
 
Category: Energy
,
Working Paper
, Title:

Universal Approach to Direct Spatiotemporal Dynamic in-situ Optical Visualization of On-Catalyst Water Splitting Electrochemical Processes

, Authors: Gaurav Bahuguna, Fernando Patolsky
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-42v2r
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

Towards AI Research Agents in the Chemical Sciences

, Authors: Ofer Shir
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-lf2xx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dynamic Interchange Between Two Protonation States is Characteristic of Active Sites of Cholinesterases

, Authors: Alexander Zlobin, Ivan Smirnov, Andrey Golovin
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-qzjwj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organocatalytic hydration of activated alkynes

, Authors: Jorge González-Rodríguez, Sergio González-Granda, Ivan Lavandera, Vicente Gotor-Fernández, Juan Mangas-Sanchez
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-ks8ps
 
Category: Physical Chemistry
,
Working Paper
, Title:

Potential Modulated Surface-enhanced Raman Spectroscopy of Tolmetin at Gold Nanoparticle Film Functionalised Polarisable Liquid-Liquid Interfaces

, Authors: Madjid Tarabet, Nataly Rey-Muñoz, Micheál Scanlon, Grégoire Herzog, Manuel Dossot
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-shlcb
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Pharmaceutical Digital Design: From Chemical Structure through Crystal Polymorph to Conceptual Crystallization Process

, Authors: Christopher L. Burcham, Michael F. Doherty, Baron G. Peters, Sarah L. Price, Matteo Salvalaglio, Susan M. Reutzel-Edens, Louise S. Price, Ravi Kumar Reddy Addula, Nicholas Francia, Vikram Khanna
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-lctpz
 
Category: Materials Chemistry
,
Working Paper
, Title:

Impact of glycan nature on structure and viscoelastic properties of glycopeptide hydrogels

, Authors: Jonas Proksch, Marlene C. S. Dal Colle, Frederick Heinz, Robert F. Schmidt, Jacqueline Gottwald, Martina Delbianco, Bettina G. Keller, Michael Gradzielski, Ulrike Alexiev, Beate Koksch
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-wzm4c
 
Category: Energy
,
Working Paper
, Title:

Enhancement in CO2 Electroreduction upon Pr Infiltration of Ceria Electrodes

, Authors: Vipin Kamboj, Soham Raychowdhury, Shivam Shivam, Chinmoy Ranjan
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-swljj
 
Category: Catalysis
,
Working Paper
, Title:

Nickel Catalyzed C–S Cross Coupling of Sterically Hindered Aryl Triflates with Alkyl Thiols

, Authors: Ivo Lindenmaier, Robert Richter, Ivana Fleischer
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-z6rss
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Structural elucidation of ubiquitin via gas-phase ion/ion cross-linking reactions using sodium-cationized reagents coupled with infrared multiphoton dissociation

, Authors: Woo-Young Kang, Arup Mondal, Julia Bonney, Alberto Perez, Boone Prentice
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-tzspq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible Light-Induced EDA-Mediated C-3 Coupling of Quinoxalin-2(1H)-ones with Unactivated Aryl Iodides

, Authors: Anuj Sharma, Nihal Singh, Anoop Sharma, Jitender Singh
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-r8d5m
 
Category: Analytical Chemistry
,
Review
, Title:

Mass Diffusivity Measurements Using Interferometry

, Authors: Sarthak Patnaik
Version undefined posted 23 January 2024
Posted
Jan 23, 2024
10.26434/chemrxiv-2024-0z0qq
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Membrane-based microfluidic systems for medical and biological applications

, Authors: Silvia Tea Calzuola, Gwenyth Newman, Thomas Feaugas, Cécile M. Perrault, Jean-Baptiste Blondé, Emmanuel Roy, Constance Porrini, Goran Stojanovic, Jasmina Vidic
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-snl73
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nitrogen-to-Carbon Single Atom Point Mutation of Pyridine N-Oxides

, Authors: Nicholas Falcone, Sam He, John Hoskin, Sandeep Mangat, Erik Sorensen
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-2jvms
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Construction of Multi-Scale Dissipative Particle Dynamics (DPD) Models from other Coarse-Grained Models

, Authors: Yinhan Wang, Rigoberto Hernandez
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-5mdm9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Optical control of TRPV1 channels in vitro with tethered photopharmacology

, Authors: Carmel Howe, David Icka-Araki, James Frank
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-bmvkz
 
Category: Catalysis
,
Working Paper
, Title:

Dynamic Promotion of the Oxygen Evolution Reaction via Programmable Metal Oxides

, Authors: Sallye Gathmann, Christopher Bartel, Lars Grabow, Omar Abdelrahman, C. Daniel Frisbie, Paul Dauenhauer
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-gs6zn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combining Extrapolated Electron Localization Functions and Berlin’s Binding Functions for the Prediction of Dissociative Electron Attachment

, Authors: Charlotte Titeca, Thomas-Christian Jagau, Frank De Proft
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2023-gprl2-v2
 
Category: Catalysis
,
Working Paper
, Title:

Cation Effects on the Acidic Oxygen Reduction Reaction at Carbon Surfaces

, Authors: Jessica Hübner, Lanna Lucchetti, Hong Nhan Nong-Reier, Dmitry I. Sharapa, Benjamin Paul, Matthias Kroschel, Jiaqi Kang, Detre Teschner, Silke Behrens, Felix Studt, Axel Knop-Gericke, Samira Siahrostami, Peter Strasser
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2023-3l19q-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Single-Center, but Multipotent Lewis acids: Illuminating the Multiple Lewis Acidity of Triaryl-Boranes via Atropisomeric Dative Adducts

, Authors: Benjámin Kovács, Tamás Földes, Márk Szabó, Éva Dorkó, Bianka Kótai, Gergely Laczkó, Tamás Holczbauer, Attila Domján, Imre Pápai, Tibor Soós
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-kj4zz-v2
 
Category: Catalysis
,
Working Paper
, Title:

Stereocontrol via Propeller Chirality in FLP-Catalyzed Asymmetric Hydrogenation

, Authors: Bianka Kótai, Gergely Laczkó, Andrea Hamza, Imre Pápai
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-l31pv-v2
 
Category: Nanoscience
,
Working Paper
, Title:

AF4-MALS-SP ICP-ToF-MS analysis gives insight into nature of HgSe nanoparticles formed by cetaceans.

, Authors: Lhiam Paton, Thebny Thaíse Moro, Thomas Lockwood, Tatiane de Andrade Maranhão, Gerhard Goessler, David Clases, Joerg Feldmann
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-lh431
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unexpected Supramolecular Induced Redox Switching in Sandwich Gd Bisphthalocyaninate

, Authors: Anna A. Sinelshchikova, Lyudmila A. Lapkina, Vladimir E. Larchenko, Pavel V. Dorovatovskii, Aslan Yu. Tsivadze, Yulia G. Gorbunova
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-xh4qp
 
Category: Nanoscience
,
Working Paper
, Title:

Understanding the resolution and sensitivity in photothermal nanoscale chemical imaging - a point spread function approach

, Authors: Yide Zhang, Ufuk Yilmaz, Gustavo Vinicius Bassi Lukasievicz, Liam O’Faolain, Bernhard Lendl, Georg Ramer
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-qlgdz-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Intracellular delivery of functional proteins with DNA-protein nanogels-lipids complex

, Authors: Marina Mariconti, Laurie Dechamboux, Marion Heckmann, Julien Gros, Mathieu Morel, Virginie Escriou, Damien Baigl, Céline Hoffmann, Sergii Rudiuk
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2023-5455b-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Organising the metals and nonmetals: An update

, Authors: Rene Vernon
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-m8brp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparative Study of the Photocatalytic Activity of g C3N4/MN4 (M=Mn, Fe, Co) for Water Splitting Reaction

, Authors: Dhilshada V.N, Sabyasachi Sen, Mausumi Chattopadhyaya
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-44m2d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design of bright chemogenetic reporters based on the combined engineering of fluorogenic molecular rotors and of the HaloTag protein

, Authors: Justine Coïs, Sylvestre Bachollet, Louis Sanchez, Vincent Vialou, Jean-Maurice Mallet, Blaise Dumat
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-r8h2d
 
Category: Catalysis
,
Working Paper
, Title:

Accelerated Analysis of the Electrochemical Production Route for Biomass-derived Adiponitrile

, Authors: Ricardo Mathison, Elina Rani, Meera K. Patel, Casey K. Bloomquist, Antonio Lopez Cerrato, Miguel A. Modestino
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-4mthm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Approaching the Complete Basis Set Limit for Transition Metal Spin–State Energetics

, Authors: Gabriela Drabik, Mariusz Radoń
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-36b1n
 
Category: Catalysis
,
Working Paper
, Title:

Origin of Anomalous Activities during Oxygen Evolution Reaction in Cubic CoNiCuFe Prussian Blue Analogue

, Authors: Yu Han, Yongqiang Kang, Jie Wei
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-bfvb8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DL_POLY Quantum v2.0: A modular general-purpose software for advanced path integral simulations

, Authors: Nathan London, Dil K. Limbu, Mohammad R. Momeni, Farnaz A. Shakib
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-vgbgj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MDFit: Automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics

, Authors: Alexander Brueckner, Benjamin Shields, Palani Kirubakaran, Alexander Suponya, Manoranjan Panda, Shana Posy, Stephen Johnson, Sirish Kaushik Lakkaraju
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-gfcqx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective C–H Activation of Molecular Nanodiamonds via Photoredox Catalysis

, Authors: Hoang Dang, Henry O'Callaghan, Mikayla Wymore, Jennifer Suarez, David Martin
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-lgrnm
 
Category: Chemical Education
,
Working Paper
, Title:

“Systems thinking encourages a safe space to offer different perspectives and insights”: Student perspectives and experiences with ST activities

, Authors: Alisha Renee Szozda, Zahra Lalani, Samira Behroozi, Peter G Mahaffy, Alison B. Flynn
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-twmpk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A reagent-driven visual method for analyzing chemical reaction data

, Authors: Mikhail Andronov, Natalia Andronova, Michael Wand, Jürgen Schmidhuber, Djork-Arné Clevert
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-q9tc4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

N-propionyl thiosuccinimide linker upon hydrolysis becomes into a cleavable crosslinker by a gas phase metastable fragmentation and makes more reliable the conjugation sites identification.

, Authors: Luis Javier González, Pablo Enmanuel Ramos, Satomy Pousa, Paulo Carvalho, Rodrigo Soares Caldeira Brant, Michel Batista, Hironobu Hojo, Alina Rodríguez Mallón, Vladimir Besada, Toshifumi Takao
Version undefined posted 24 January 2024
Posted
Jan 24, 2024
10.26434/chemrxiv-2024-80jqw
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Lead-Free Semiconductors: Phase-Evolution and Superior Stability of Multinary Tin Chalcohalides

, Authors: Alison Roth, Andrew Porter, Sarah Horger, Kerly Ochoa-Romero, Gonzalo Guirado, Aaron Rossini, Javier Vela
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-qxm1g-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Efficient organic room-temperature phosphorescence in both solution and solid states

, Authors: Chensen Li, Zhenchen Lou, Minghui Wu, Xinmeng Chen, Haozhe Tan, Zonghang Liu, Feng Gao, Zijie Qiu, Zheng Zhao, Lianrui Hu, Guohua Xie, Maoqiu Li, Yumeng Guo, Zhongjie Ren, Song Zhang, Yuchao Liu, Shouke Yan, Ryan T. K. Kwok, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-hqwbs
 
Category: Physical Chemistry
,
Review
, Title:

Synthesis, studies electrochemical of complexes hydrazones containing a ferrocene fragment : a short review.

, Authors: Mohamed Mariko
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-bfd0c-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Can Small Molecules Provide Clues on Disease Progression in Cerebrospinal Fluid from Mild Cognitive Impairment and Alzheimer’s Disease Patients?

, Authors: Begoña Talavera Andújar, Arnaud Mary, Carmen Venegas, Tiejun Cheng, Leonid Zaslavsky, Evan Bolton, Michael Heneka, Emma Schymanski
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2023-6j2gm-v3
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Resonance of Methane Steam Reforming by Dynamically Applied Charges

, Authors: Veera Venkata Ramprajwal Vempatti, Shengguang Wang, Omar A. Abdelrahman, Paul J. Dauenhauer, Lars C. Grabow
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-8sxpx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemical Language Modeling with Structured State Spaces

, Authors: Rıza Özçelik, Sarah de Ruiter, Emanuele Criscuolo, Francesca Grisoni
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2023-jwmf3-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revisiting the benzene excimer using [2,2] paracyclophane model system: Experiment and theory

, Authors: Omer S. Haggag, Roi Baer, Sanford Ruhman, Anna I. Krylov
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-8rx3v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Sodium Triflate Water-in-Salt Electrolyte in Advanced Battery Applications: A First-principles Based Molecular Dynamics Study

, Authors: Majid Rezaei, Sung Sakong, Axel Groß
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-gk620
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

The Cyanoketene Anion [NC3O]-

, Authors: Felix Krischer, Varre S. V. S. N. Swamy, Kai-Stephan Feichtner, Robert J. Ward, Viktoria H. Gessner
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-gjvnc
 
Category: Catalysis
,
Working Paper
, Title:

Unveiling the Mechanistic Role of Chiral Palladacycles in Pd(II)-Catalyzed Enantioselective C(sp3)-H Functionalization

, Authors: Chen-Hui Yuan, Xiao-Xia Wang, Keyun Huang, Lei Jiao
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-1rw6m
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Deep learning for low-data drug discovery: hurdles and opportunities

, Authors: Derek van Tilborg, Helena Brinkmann, Emanuele Criscuolo, Luke Rossen, Rıza Özçelik, Francesca Grisoni
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-w0wvl
 
Category: Nanoscience
,
Working Paper
, Title:

Pathways of Quantum Dot Degradation during Photocatalysis

, Authors: Florence Dou, Emily Nishiwaki, Helen Larson, Tallie Zion, Hao Nguyen, Brandi Cossairt
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-ds99w
 
Category: Catalysis
,
Working Paper
, Title:

Molecular Basis for Chemoselectivity Control in Oxidations of Internal Aryl-Alkenes Catalyzed by Laboratory Evolved P450s

, Authors: Jordi Soler, Sebastian Gergel, Stephan Hammer, Marc Garcia-Borràs
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-xkhqs
 
Category: Materials Chemistry
,
Working Paper
, Title:

The first evidence of cryo-milling improving enzymatic production of chitooligosaccharides from chitin biomass

, Authors: Saumashish Mukherjee, Sreedhara Sudhakara Sarma, Tata Narsinga Rao, Jogi Madhuprakash
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-q2g1v
 
Category: Physical Chemistry
,
Working Paper
, Title:

NaCl, MgCl2, and AlCl3 Surface Coverages on Fused Silica and Adsorption Free Energies at pH 4 From Nonlinear Optics

, Authors: Alyssa Olson, Amani Alghamdi, Franz Geiger
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-6t3wz
 
Category: Catalysis
,
Working Paper
, Title:

Porphyrin Aggregation under Homogeneous Conditions Inhibits Electrocatalysis: A Case Study on CO₂ Reduction

, Authors: Kaitlin Branch, Erin Johnson, Eva Nichols
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-1xv7z
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis, Structure & Properties of CuBiSeCl2: A Chalcohalide Material with Low Thermal Conductivity

, Authors: Cara J. Hawkins, Jon A. Newnham, Batoul Almoussawi, Nataliya L. Gulay, Samuel L. Goodwin, Marco Zanella, Troy D. Manning, Luke M. Daniels, Matthew S. Dyer, Tim D. Veal, John B. Claridge, Matthew J. Rosseinsky
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2023-vkqh1-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerated Hit Identification with Target Evaluation, Deep Learning and Automated Labs: Prospective Validation in IRAK1

, Authors: Gintautas Kamuntavičius, Alvaro Prat, Tanya Paquet, Orestis Bastas, Hisham Abdel Aty, Qing Sun, Carsten B. Andersen, John Harman, Marc Siladi, Dan Rines, Sarah J. L. Flatters, Roy Tal, Povilas Norvaisas
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2023-mh22x-v5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Guest-host Chemistry with Phenothiazine-substituted Amides.

, Authors: Jørn Bolstad Christensen, Rasmus Lewinsky
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-dz0kj
 
Category: Materials Science
,
Working Paper
, Title:

Phosphosulfide semiconductors for optoelectronics and solar energy conversion

, Authors: Lena Angelika Mittmann, Andrea Crovetto
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-pr17h-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Strain-Based Design, Direct Macrocyclization, and Metal Complexation of Thiazole-Containing Calix[3]pyrrole Analogues

, Authors: Keita Watanabe, Kotaro Shibata, Tomoya Ichino, Yuki Ide, Tomoki Yoneda, Satoshi Maeda, Yasuhide Inokuma
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-6nqnq
 
Category: Catalysis
,
Working Paper
, Title:

CatTestHub: A Benchmarking Database of Experimental Heterogeneous Catalysis for Evaluating Advanced Materials

, Authors: Atharva Burte, Benjamin Page, Advaith Nair, Lars Grabow, Paul Dauenhauer, Susannah Scott, Omar Abdelrahman
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-q0q70
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Cyclic Ion Mobility-Mass Spectrometry and Tandem Collision Induced Unfolding for Quantification of Elusive Protein Biomarkers

, Authors: Devin Makey, Varun Gadkari, Robert Kennedy, Brandon Ruotolo
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-4j998
 
Category: Physical Chemistry
,
Working Paper
, Title:

Liquid structure in mixtures of imidazolium based ionic liquid/carbonate solvents for application in next generation lithium ion battery electrolytes: molecular dynamics simulation

, Authors: Abraham Molla Wagaye Wagaye, Teketel Yohannes, Getachew Adam Workneh
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-qql65
 
Category: Organic Chemistry
,
Working Paper
, Title:

Easy Access to γ-Iodo-gem-Diborylated-Cyclopentanes and Bicyclic Cyclopropanes

, Authors: Dace Cirule, Fabrice Dénès, Philippe Renaud
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-3dpxs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Subcellular Concurrent Delivery of Hydrogen Sulfide and A Payload with Near-Infrared Light

, Authors: Katarzyna Hanc, Hana Janeková, Peter Stacko
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-1s52z
 
Category: Organic Chemistry
,
Working Paper
, Title:

Isolation of Fidaxomicin and Shunt Metabolites from Actinoplanes deccanensis

, Authors: Erik Jung, Maja Hunter, Andrea Dorst, Alexander Major, Tatjana Teofilovic, Rolf Müller, Karl Gademann
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-0xclc
 
Category: Catalysis
,
Working Paper
, Title:

The two Janus faces of CpRu-based deallylation catalysts and their application for in cellulo prodrug uncaging.

, Authors: Alain Baiyoumy, Robin Vinck, Thomas Ward
Version undefined posted 25 January 2024
Posted
Jan 25, 2024
10.26434/chemrxiv-2024-mvrhj
 
Category: Analytical Chemistry
,
Review
, Title:

Recent advancement and applications of mass spectrometry imaging

, Authors: Bharath Sampath Kumar
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-1bzch
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unveiling Stability Factors in Sn(II)-Containing Oxides: Discovery of a Polar Tin Titanate Perovskite and Photocatalytic Activity for Overall Water Splitting

, Authors: Eric Gabilondo, Shaun O'Donnell, Subhendu Jana, Rachel Broughton, Aylin Koldemir, Mingli Liang, Jack Reichling, Carson Campbell, P. Shiv Halasyamani, Rainer Pöttgen, Jacob Jones, Paul Maggard
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-sq1hs
 
Category: Materials Chemistry
,
Working Paper
, Title:

A novel twisted Donor-Acceptor structures with cyano substituents for advancements in Near-Infrared Red TADF Emitters

, Authors: Atul Chaskar, Sunil Madagyal, Arindam Paul, Prabhakar Chetti
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-s3nxt
 
Category: Polymer Science
,
Working Paper
, Title:

Pyridinium-activated alkyne-based spontaneous amino-yne click polymerization toward n-pi conjugated polyelectrolytes

, Authors: Chunyang Li, Wuhua Liu, Bingnan Wang, Anjun Qin, Ben Zhong Tang
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-r1vxg
 
Category: Physical Chemistry
,
Working Paper
, Title:

Endergonic synthesis of Diels-Alder adducts enables non-equilibrium adaptive behaviors in chemical reaction networks

, Authors: Shaymaa Al Shehimy, Hai-Dang Le, Simone Di Noja, Shuntaro Amano, Luca Monari, Giulio Ragazzon
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-4krgj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

“Invisible” ligands stabilize colloidal melanin particles – the case of L-DOPA

, Authors: Koen Vercruysse, Venise Govan, Jaila Winford
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-j1z0n
 
Category: Energy
,
Working Paper
, Title:

Phase segregation and nanoconfined fluid O2 in a lithium-rich oxide cathode

, Authors: Kit McColl, Samuel W. Coles, Pezhman Zarabadi–Poor, Benjamin J. Morgan, M. Saiful Islam
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2023-9v2dw-v3
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis and properties of polythiophene bearing an alkylsulfonic acid ester at the side chain

, Authors: Aika Kuwayama, Sonoka Yamamoto, Yuma Sakagami, Mizuho Yamagishi, Kentaro Okano, Masaki Horie, Masahiro Funahashi, Atsunori Mori
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2023-5x35d-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Aza-Prilezhaev Aziridination-Enabled Multidimensional Analysis of Isomeric Lipids via High-Resolution U-Shaped Mobility Analyzer-Mass Spectrometry

, Authors: Yuling Li, Yiming Wang, Kang Guo, Kuo-feng Tseng, Xiaoqiang Zhang, Wenjian Sun
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-xpprm-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modulating Activity and Selectivity of CO2 Electroreductions at Au-Water Interfaces via Engineering Local Cation Condition

, Authors: Xueping Qin, Tejs Vegge, Heine Hansen
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2023-hl3xd-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis and Structure of Vacancy-Ordered Perovskite Ba6Ta2Na2X2O17 (X = P, V): Significance of Structural Model Selection on Discovered Compounds

, Authors: Takafumi Yamamoto, Yuya Otsubo, Teppei Nagase, Taiki Kosuge, Masaki Azuma
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2023-2km2q-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

MS²Rescore 3.0 is a modular, flexible, and user-friendly platform to boost peptide identifications, as showcased with MS Amanda 3.0

, Authors: Louise Marie Buur, Arthur Declercq, Marina Strobl, Robbin Bouwmeester, Sven Degroeve, Lennart Martens, Viktoria Dorfer, Ralf Gabriels
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2023-rvr9n-v2
 
Category: Catalysis
,
Working Paper
, Title:

Cofactor-free biocatalytic hydrogenation of nitro compounds for synthesis of amines

, Authors: Daria Sokolova, Tara Lurshay, Jack Rowbotham, Georgia Stonadge, Holly Reeve, Sarah Cleary, Tim Sudmeier, Kylie Vincent
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-vqfc1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Redefining Antibacterial Strategies with computational Screening of Benzimidazole Ligands Against VanZ Protein for Alternatives of Antibiotic.

, Authors: Vishma Pratap Sur, Madhab Kumar Sen, Aninda Mazumdar
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-0hzg8
 
Category: Polymer Science
,
Working Paper
, Title:

[n]Cycloparaphenylenes as Compatible Fluorophores for Melt Electrowriting

, Authors: Patrick Hall, Harrison Reid, Ievgenii Liashenko, Biranche Tandon, Kelly O'Neill, Gabriella Lindberg, Ramesh Jasti, Paul Dalton
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-k5mdb
 
Category: Polymer Science
,
Working Paper
, Title:

Digital Light 3D Printing of Double Thermoplastics with Customizable Mechanical Properties and Versatile Reprocessability

, Authors: Guangda Zhu, Nadine von Coelln, Yi Hou, Clara Vazquez-Martel, Christoph A. Spiegel, Petra Tegeder, Eva Blasco
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-pj4h6
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

Comprehensive Analysis of Penicillium Sclerotiorum: Biology, Secondary Metabolites, and Bioactive Compound potential- review

, Authors: jahan israt, Jian Yan, Yihan Wang, Ping Li, Sarfaraz Hussain, Jiayi Song
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-tp0ch
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Solvatochromism of Chromophores in Proteins through QM/MM and Machine Learning

, Authors: Amanda Arcidiacono, Edoardo Cignoni, Patrizia Mazzeo, Lorenzo Cupellini, Benedetta Mennucci
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-3zrx2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pillarquinone-based sodium-ion batteries using a highly concentrated electrolyte

, Authors: Md Adil, Maximilian Schmidt, Julia Vogt, Thomas Diemant, Martin Oschatz, Birgit Esser
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-v9znj
 
Category: Catalysis
,
Working Paper
, Title:

Organic Dye Photocatalyzed Synthesis of Functionalized Lactones and Lactams via a Cyclization-Alkynylation Cascade

, Authors: Diana Cavalli, Jerome Waser
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-gmjgr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Functions of Binaphthyl Derivatives with Comprehensive Introduction of Phenylethynyl Groups

, Authors: Misato Sakai, Ayumi Imayoshi, Takahiro Sasamori, Keita Okada, Yoshiane Imai, Masashi Hasegawa, Kazunori Tsubaki
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-30rwb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Application of cis-MoO2(OV)2 in Protection of Radiation-Induced DNA Damage

, Authors: Priyangana Deb
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-qm047
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fingerprints of Chalcogen Bonding Revealed Through 77Se-NMR

, Authors: Thomas Fellowes, Marc Sani, Jonathan White
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-htc2p
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantifying the hardness of bioactivity prediction tasks for transfer learning

, Authors: Hosein Fooladi, Steffen Hirte, Johannes Kirchmair
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-871mt
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

High-Efficiency Non-Thermal Plasma Synthesis of Imine Macrocycles

, Authors: Patrycja Roszkowska, Abbie Scholes, James L Walsh, Timothy L Easun, Anna Grace Slater
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-mqxlc
 
Category: Organic Chemistry
,
Working Paper
, Title:

De-epimerizing DyKAT of β-Lactones Generated by Isothiourea-Catalysed Enantioselective [2+2] Cycloaddition

, Authors: Aífe Conboy, Alister Goodfellow, Kevin Kasten, Joanne Dunne, David Cordes, Michael Buehl, Andrew Smith
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-5l0dx
 
Category: Chemical Education
,
Working Paper
, Title:

Teaching statistics and chemometrics using an open source, free and graphical user interface software.

, Authors: Roberto Silva de Souza Junior, ENDLER MARCEl Borges
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-dnbgj
 
Category: Catalysis
,
Working Paper
, Title:

Isopotential Titration for Quantifying Metal-Adsorbate Charge Transfer

, Authors: Justin Hopkins, Shengguang Wang, Kyung-Ryul Oh, Benjamin Page, Jesse Canavan, Nondumiso Chibambo, Amber Walton, Sallye Gathmann, Jason Chalmers, Susannah Scott, Matthew Neurock, Lars Grabow, James McKone, Paul Dauenhauer, Omar Abdelrahman
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-06kbz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Measuring the Total Photon Economy of Molecular Species through Fluorescent Optical Cycling (FOC)

, Authors: Anthony Sica, Ash Hua, Belle Coffey, Kierstyn Anderson, Benjamin Nguyen, Alexander Spokoyny, Justin Caram
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-gkjgv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hydroalkylation of Unactivated Olefins with C(sp3)-H Com-pounds Enabled by NiH-Catalyzed Radical Relay

, Authors: Jiang-Ling Shi, Youcheng Wang, Yufeng Han, Jinqi Chen, Xiaolan Pu, Ying Xia
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-hljnf
 
Category: Materials Chemistry
,
Working Paper
, Title:

Self-pillared pentasil zeolites: adjusting the thickness of nanosheets through a simple and direct dual templating approach

, Authors: Shadi Al-Nahari, Bruno Alonso
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-gdk3w
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Inverse Hypercorroles

, Authors: W. Ryan Osterloh, Nicolas Desbois, Jeanet Conradie, Claude Gros, Karl Kadish, Abhik Ghosh
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-6672l
 
Category: Chemical Education
,
Working Paper
, Title:

Exploring Regioselectivity and Stereoselectivity via GC Analysis of the Product of the Hydroboration-Oxidation of 1-Methylcyclohexene

, Authors: Annaliese Franklin, Barnabas Otoo
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-p3dx2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Detection of chemometric-guided biomarkers associated with alcohol consumption in mice liver tissue using infrared spectroscopy

, Authors: Arwa Dahham Qadawee, Ali Forat Algburi, Şebnem Garip Ustaoğlu, İlknur Dursun, Hakan Kaygusuz
Version undefined posted 29 January 2024
Posted
Jan 29, 2024
10.26434/chemrxiv-2024-crzn6
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Sire: An Interoperability Engine for Prototyping Algorithms and Exchanging Information Between Molecular Simulation Programs

, Authors: Christopher Woods, Lester Hedges, Adrian Mulholland, Maturos Malaisree, Paolo Tosco, Hannes Loeffler, Miroslav Suruzhon, Matthew Burman, Sofia Bariami, Stefano Bosisio, Gaetano Calabro, Finlay Clark, Antonia Mey, Julien Michel
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-gnm1z
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tailoring Mesoporous Silica-Coated Silver and Gold Nanoparticles and Polyurethane-Doped Films for Enhanced Antimicrobial Applications.

, Authors: Silvia Nuti, Adrián Fernández-Lodeiro, Joana Galhano, Elisabete Oliveira, Maria Paula Duarte, José Luis Capelo-Martínez, Carlos Lodeiro, Javier Fernández-Lodeiro
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-1b626
 
Category: Materials Chemistry
,
Working Paper
, Title:

Insights into the Mechanochemical Glass Formation of Zeolitic Imidazolate Frameworks

, Authors: Wen-Long Xue, Chinmoy Das, Jan-Benedikt Weiß, Sebastian Henke
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-5rgpx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Hydrogen-Bonded Supramolecular Network Triggers High-Efficiency Blue Room-Temperature Phosphorescence

, Authors: Sen Wu, Tao Wang, Eli Zysman-Colman
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-1tst6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Generation of Protocells by Spontaneous Reaction of Cysteine with Short Chain Thioesters

, Authors: Christy J. Cho, Taeyang An, Yei-Chen Lai, Alberto Vázquez-Salazar, Alessandro Fracassi, Irene A. Chen, Neal K. Devaraj
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-fkcf8
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Optimizing telescoped heterogeneous catalysis with noise-resilient multi-objective Bayesian optimization

, Authors: Guihua Luo, Xilin Yang, Weike Su, Tingting Qi, Qilin Xu, An Su
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-9257k
 
Category: Materials Science
,
Working Paper
, Title:

Efficient defect-driven cation exchange beyond the nanoscale semiconductors toward antibacterial functionalization

, Authors: Svetlana Polivtseva, Olga Volobujeva, Ivan Kuznietsov, Reelika Kaupmees, Mati Danilson, Jüri Krustok, Palanivel Molaiyan, Tao Hu, Ulla Lassi, Mihhail Klopov, Heleen van Gog, Marijn A. van Huis, Harleen Kaur, Angela Ivask, Merilin Rosenberg, Nicholas Gathergood, Chaoying Ni, Maarja Grossberg-Kuusk
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-dxd4w
 
Category: Polymer Science
,
Working Paper
, Title:

The Viscosity of Polyelectrolytes: Influence of counterion and solvent type

, Authors: Anish Gulati, Carlos G. Lopez
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-jtt33
 
Category: Physical Chemistry
,
Working Paper
, Title:

Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4 and Tinker-HP

, Authors: Jorge Nochebuena, Andrew C. Simmonett, G. Andrés Cisneros
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-8k45x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enzymatic activation of caged tetrazines for cell-specific bioconjugation

, Authors: Caroline Knittel, Stormi Chadwick, Cedrik Kuehling, Neal Devaraj
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-78kxz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Analogs of Waltheriones S and T and Their Activity Against Trypanosoma cruzi

, Authors: Carolina Caso, Etienne Bonvin, Patrick Helbling, Simone Berardozzi, Christian Bold, Marcel Kaiser, Pascal Mäser, Karl-Heinz Altmann
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-mws3f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Structure-Activity Relationship Studies of Dioxane- and Oxathiane-Based Analogs of (–)-Zampanolide

, Authors: Etienne Cotter, Simon Glauser, Alina Lelke, Plinio Scapozza, Simone Berardozzi, Daniel Lucena-Agell, Rafael Hortigüela, Maria Oliva, J. Fernando Díaz, Karl-Heinz Altmann
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-nwb48
 
Category: Catalysis
,
Working Paper
, Title:

H2O2 Photosynthesis from H2O and O2 under Weak Light by Carbon Nitrides with Piezoelectric Effect

, Authors: Jin Ma, Cheng Peng, Xiaoxiao Peng, Sicheng Liang, Zhixin Zhou, Kaiqing Wu, Ran Chen, Songqin Liu, Yanfei Shen, Haibo Ma, Yuanjian Zhang
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2023-tbzmh-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carbocationoids: a concept for controlling highly reactive cationic species

, Authors: Hikaru Fujita, Daichi Shimada, Jotaro Kudo, Kazuyuki Kosha, Satoshi Kakuyama, Hiromitsu Terasaki, Munetaka Kunishima
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2023-t87n6-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Transitory Sensitivity in Automatic Chemical Kinetic Mechanism Analysis

, Authors: Matthew S. Johnson, Charles J. McGill, William H. Green
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2022-zsfjc-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Species Selection for Automatic Chemical Kinetic Mechanism Generation

, Authors: Matthew S. Johnson, Hao-Wei Pang, Mengjie Liu, William H. Green
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2023-wwrqf-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

An empirical experimental observations and MD simulation data-based model for the material properties of confined fluids in nano/Angstrom size tubes

, Authors: Ashish Garg, Swati Bishnoi
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2023-s66r8-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A High Efficiency Approach to Carbon Capture & Permanent Sequestration Through Mineralization

, Authors: Prakashkumar Narasimhamurthy, Yougunn Prakashkumar, Saradha Prakashkumar, Harald Haep, Malcolm Mascarenas, John Cagney, Emily Preedy, Varun Gangoli, Stephen Mandale, Andrew Barron
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-w2qd7-v2
 
Category: Energy
,
Working Paper
, Title:

Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for all-solid-state Fluoride Ion Batteries

, Authors: Vanita Vanita, Aamir Iqbal Waidha, Sami Vasala, Pascal Puphal, Roland Schoch, Pieter Glatzel, Matthias Bauer, Oliver Clemens
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-s6hbz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Selectively dissolving CO2 in highly fluorinated non-porous crystalline materials

, Authors: Iñigo Vitórica-Yrezábal, Craig McAnally, Ashleigh Fletcher, Mark Warren, Adrian Hill, Stephen Thompson, Martin Quinn, Sam Mottley, Stephen Mottley, Lee Brammer
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-sc3fd
 
Category: Materials Science
,
Working Paper
, Title:

Continuous flow production of bioactive ceria quantum dots: New paradigms to the effect of process parameters on surface oxygen vacancy tuning

, Authors: Sayoni Sarkar, Rohit Srivastava, Ajit Kulkarni
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-0ns4m
 
Category: Catalysis
,
Working Paper
, Title:

Regulating Reactive Oxygen Intermediates of SAzyme via Second-Shell coordination for Selective Aerobic Oxidation

, Authors: Yuan Xu, Yuanjie Ma, Xinghua Chen, Kaiqing Wu, Kaiyuan Wang, Yanfei Shen, Songqin Liu, Xuejiao Gao, Yuanjian Zhang
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-qlm85
 
Category: Polymer Science
,
Working Paper
, Title:

Water-Soluble Soft Nylons: Novel Class of Soft Matter Exhibiting LCST-type Thermo-Responsiveness

, Authors: Akari Sugano, Natsuki Inaba, Keitaro Matsuoka, Kazuki Sada
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-f93fr
 
Category: Catalysis
,
Working Paper
, Title:

The Direct β-C(sp3)–H Fluorination of Carboxylic Acids

, Authors: Sourjya Mal, Friedrich Jurk, Kerstin Hiesinger, Manuel van Gemmeren
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-wzmvs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding and Fine Tuning the Propensity of ATP-Driven Liquid-Liquid Phase Separation with Oligolysine

, Authors: Qiang Zhu, Yongxian Wu, Ray Luo
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2023-2fl3h-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Comprehensive Mechanistic Analysis of Palladium- and Nickel-Catalyzed α,β-Dehydrogenation of Carbonyls via Organozinc Intermediates

, Authors: Timothy Newhouse, Alexandra Bodnar, Suzanne Szewczyk, Yang Sun, Yifeng Chen, Anson Huang
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2022-0t55g-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Construction of Diiron Diamond-Core Complexes Influenced by a Fluoroalkoxide Ligand

, Authors: Miguel A. Chacon-Teran, Sidney E. Creutz, Rafael E. Rodriguez-Lugo, Serhiy Demeshko, Franc Meyer, Anna Kajetanowicz, Karol Grela
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2023-xswnt-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Drug–drug conjugates of MEK and Akt inhibitors for RAS-mutant cancers

, Authors: Hikaru Fujita, Sachiko Arai, Hiroshi Arakawa, Kana Hamamoto, Toshiyuki Kato, Tsubasa Arai, Nanaka Nitta, Kazuki Hotta, Natsuko Hosokawa, Takako Ohbayashi, Chiaki Takahashi, Yasuhide Inokuma, Ikumi Tamai, Seiji Yano, Munetaka Kunishima, Yoshihiro Watanabe
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2023-ps4h1-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanistic rationale for ketene formation during vaping

, Authors: Kaelas Munger, Killian Anreise, Robert Jensen, David Peyton, Robert Strongin
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2023-2lwx8-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

In and out – new ionic mesogens based on a cyanoborate building block and lipophilic or hydrophilic counter ions

, Authors: Matthias Lehmann, Pascal Weinberger, Maik Finze, Guinevere A. Giffin, Mario Weller, Stephanie Bachmann, Ann-Christin Pöppler
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-xbgq5
 
Category: Materials Science
,
Working Paper
, Title:

GelMA-Carbopol bioinks with low total solids content for high-fidelity extrusion 3D bioprinting of dynamic tissue biomimetics

, Authors: David González-Martínez, Mabel Barreiro Carpio, Aidee Arizpe Tafoya, Eduardo González-Martínez, Jeremy Hirota, Jose Moran-Mirabal
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-xqhwg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Complexity from simplicity: intramolecular meta-thermocycloadditions of benzene rings via Wheland intermediates

, Authors: Shupeng Liu, Tianyi Xu, Yuting Liu, Youliang Wang
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-kv6sg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Expedient Synthesis of Antiviral Drug Molnupiravir from D-Ribose and Cytosine

, Authors: Saptashwa Chakraborty, Yogesh Sutar, Kameshwar Prasad, Jayashree Rajput, Srinivas Hotha
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-gd0tn
 
Category: Polymer Science
,
Working Paper
, Title:

Turning Lignin into Aliphatic Organic Chemicals in Gamma- Valerolactone: Advances into a Bioelectrorefinery

, Authors: Lucie Lindenbeck, Sira Dahlhaus, Luca Wende, Björn Beele, Nils Schebb, Christian Lehmann, Julia Bornhorst, Adam Slabon, Bruno Rodrigues
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-zsh6q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

E_min: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability

, Authors: Andrew Lee, Sarah N. Elliott, Hassan Harb, Logan Ward, Ian T. Foster, Larry A. Curtiss, Rajeev S. Assary
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-d4jbl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular dynamics simulation of hydrocalumite as adsorbent for anionic radionuclides

, Authors: Artem A. Glushak, Evgeny V. Tararushkin, Grigory S. Smirnov, Andrey G. Kalinichev
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-pfbjf
 
Category: Physical Chemistry
,
Working Paper
, Title:

Improved Rate Capability for Dry Thick Electrodes Through Finite Elements Method and Machine-Learning Coupling

, Authors: Mehdi Chouchane, Weiliang Yao, Ashley Cronk, Minghao Zhang, Shirley Meng
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-6f9cq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

How soft is your ESI-MS anyway?

, Authors: Ian C. Chagunda, Peter J. H. Williams, Tiago Fisher, Naomi L. Stock, Daniel G. Beach, Gilian T. Thomas, Jane Zhu, J. Scott McIndoe
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-tkrc5
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Chan-Lam-type synthesis of thioimidazolium salts for thiol-(hetero)arene conjugation

, Authors: Yue Li, Dongchang Han, Zhibin Luo, Xiaomeng Lv, Bin Liu
Version undefined posted 30 January 2024
Posted
Jan 30, 2024
10.26434/chemrxiv-2024-7d3n6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Blocking Effects on the Hydrogen Oxidation Reaction on Polycrystalline Pt Electrodes

, Authors: Zenonas Jusys, R. Juergen Behm
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-2qq61
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation

, Authors: Hao-Wei Pang, Xiaorui Dong, Matthew S. Johnson, William H. Green
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-20zjc
 
Category: Nanoscience
,
Review
, Title:

Liposomes to cubosomes: The evolution of lipidic nanocarriers and their cutting-edge biomedical applications

, Authors: Nishtha Attri, Swarnali Das, Jhimli Banerjee, Shazana H. Shamsuddin, Sandeep Kumar Dash, ARINDAM PRAMANIK
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-w671q
 
Category: Materials Chemistry
,
Working Paper
, Title:

Observation of a reversible order-order transition in a metal-organic framework – ionic liquid nanocomposite phase change material

, Authors: Vahid Nozari, Ayda Azar, Roman Sajzew, Celia Castillo-Blas, Ayano Kono, Martin Oschatz, David Keen, Philip Chater, Georgina Robertson, James Steele, Luis Leon-Alcaide, Alexander Knebel, Christopher Ashling, Thomas Bennett, Lothar Wondraczek
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2023-0h987-v2
 
Category: Materials Science
,
Working Paper
, Title:

Towards dual light control of a catalytically-driven chemical reaction cycle

, Authors: Jorge S. Valera, Álvaro López-Acosta, Thomas Hermans
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2023-rxm8h-v2
 
Category: Catalysis
,
Working Paper
, Title:

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

, Authors: Shubhajit Das, Ruben Laplaza, J. Terence Blaskovits, Clémence Corminboeuf
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2023-09mdd-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

In-flow generation of thionyl fluoride (SOF2) enables the rapid and efficient synthesis of acyl fluorides from carboxylic acids

, Authors: Daniele Mazzarella, Jelena Stanic, Miguel Bernus, Arad Seyed Mehdi, Cassandra Henderson, Omar Boutureira, Timothy Noel
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-z41gc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Signal-triggered release of allyl-caged tertiary amine drugs from polymer hydrogels

, Authors: Rienk Eelkema, Benjamin Klemm, Magherita Tavasso, Irene Piergentili, Max Satijn, Tobias Breve, Pouyan Boukany
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-kd6sg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chasing new targets to fight antimicrobial resistance: identification of small molecules affecting the interaction of human hemoglobin with the IsdB hemophore of Staphylococcus aureus

, Authors: Monica Cozzi, Maria Cristina Failla, Eleonora Gianquinto, Sandra Kovachka, Valeria Buoli Comani, Carlotta Compari, Omar De Bei, Roberta Giaccari, Francesco Marchesani, Marialaura Marchetti, Luca Ronda, Barbara Rolando, Massimo Baroni, Gabriele Cruciani, Barbara Campanini, Stefano Bettati, Serena Faggiano, Loretta Lazzarato, Francesca Spyrakis
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-h23vm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Band gap engineering in pyridyl-functionalized two-dimensional (2D) CuSCN coordination polymers

, Authors: Jetnipat Songkerdthong, Thanasee Thanasarnsurapong, Adisak Boonchun, David J. Harding, Pichaya Pattanasattayavong
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-5s3qd
 
Category: Materials Science
,
Working Paper
, Title:

In-situ reduction of graphene oxide for electrochemical supercapacitor application

, Authors: Tongxi Lin, Xiaojun Ren, Xinyue Wen, Amir Karton, Vanesa Quintano, Rakesh Joshi
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-0k5mt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Synthesis of Tetra-substituted 3-Hydroxyphthalide Esters by Isothiourea-Catalysed Acylative Dynamic Kinetic Resolution

, Authors: Shubham Agrawal, Pankaj Majhi, Alister Goodfellow, Raj Tak, David Cordes, Aidan McKay, Kevin Kasten, Michael Buehl, Andrew Smith
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-tjwhm
 
Category: Catalysis
,
Working Paper
, Title:

Isothiourea-Catalysed Acylative Dynamic Kinetic Resolution of Tetra-substituted Morpholinone and Benzoxazinone Lactols

, Authors: Haoxiang Zhu, Alejandro Manchado, Abdikani Omar Farah, Aidan McKay, David Cordes, Paul Ha-Yeon Cheong, Kevin Kasten, Andrew Smith
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-mx605
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of New Catalytic Asymmetric Routes towards a Cost-Driving Building Block of Nirmatrelvir

, Authors: Robert Szpera, Shanjun Huang, Harriet A. M. Fenton, William Waddington, Adam E. S. Gymer, Ian Moses, Julia Buck, Heather Ingram, Steven J. Fussell, Robert Walton, Charles S. Shanahan, Sarah L. Aleshire, Juliana M. S. Robey, Hanuman P. Kalmode, Michel C. Nuckols, Nageswara R. Kalikinidi, Venumadhav Janganati, Sipak Joyasawal, Chanaka M. Amarasekarage, Chris Senanayake, B. Frank Gupton
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-51d8j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Remote Fluorination of α,β-Unsaturated Carbonyls via Silyl Dienol Ethers

, Authors: Daria Galaktionova, Sara Siddiqui, Justin Mohr
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-rsh7w-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DFT-based characterization of double β-B-Bagostic interaction in model Ti-borane complexes

, Authors: Tamalika Ash, Soumadip Banerjee, Avik Ghosh, Tanay Debnath, Abhijit K. Das
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2023-c04wz-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Experimental Study and Turbulence Dissipative Scale Modelling of the Rapid Micromixing of Impinging, Paper-Thin Sheets of Liquids

, Authors: Robert Demyanovich
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2023-xzp30-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Amino- and Alkoxybenziodoxoles: Facile Preparation and Use as Arynophiles

, Authors: Kazuya Kanemoto, Ken Yoshimura, Koki Ono, Wei Ding, Shingo Ito, Naohiko Yoshikai
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2023-kzh7p-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Nanocrystal Synthesis with Alkoxy Ligands and Solvents

, Authors: Suresh Sarkar, Opeyemi Arogundade, Yuxiao Cui, Andrew Smith
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-90065
 
Category: Materials Chemistry
,
Working Paper
, Title:

Incorporating dopant effects in the plasmon ruler for metal oxide nanocrystal superlattices

, Authors: Marina Wren Berry, Allison M. Green, Benjamin J. Roman, Thomas M. Truskett, Delia J. Milliron
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-1z7b3
 
Category: Materials Science
,
Working Paper
, Title:

2D Mixed Halide Perovskites for Ultraviolet Light-emitting Diodes

, Authors: Manchen Hu, Junrui Lyu, Natalia Murrietta, Sebastian Fernández, William Michaels, Qi Zhou, Pournima Narayanan, Daniel Congreve
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-lhpg8
 
Category: Energy
,
Working Paper
, Title:

In Situ Techniques for Quinone-Mediated Electrochemical Carbon Capture and Release in Aqueous Environments

, Authors: Kiana Amini, Thomas Cochard, Yan Jing, Jordan Sosa, Dawei Xi, Maia Alberts, Michael Emanuel, Emily Kerr, Roy Gordon, Michael Aziz
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-pjnw1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Thermally Stable, Alkene-Free Palladium Source for Oxidative Addition Complex Formation and High Turnover Catalysis

, Authors: Jingjun Huang, Dang Ho, Gregory Gaube, Holly Celuszak, Joseph Becica, Nathan Schley, David Leitch
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-ml728
 
Category: Physical Chemistry
,
Working Paper
, Title:

Beyond Explored Functionals: A Computational Journey of Two-Photon Absorption

, Authors: Ismael A. Elayan, Laura Rib, Rodrigo A. Mendes, Alex Brown
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-gm4g2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

From Canonical to Unique: Extension of A Lipophilicity Scale of Amino Acids to Non-Standard Residues

, Authors: Antonio Viayna, Paulina Matamoros, David Blázquez-Ruano, William J. Zamora Ramírez
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-8smwg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Highly Efficient Circularly Polarized Near-infrared Phosphorescence in Both Solution and Aggregate

, Authors: Dan Liu, Wenjin Wang, Parvej Alam, Zhan Yang, Kaiwen Wu, Lixun Zhu, Yu Xiong, Shuai Chang, Yong Liu, Bo Wu, Qian Wu, Zijie Qiu, Zheng Zhao, Ben Zhong Tang
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-q2784
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalytic H2O2 Production Over Photocatalysts Prepared By Phosphine-protected Au101 Nanoparticles on WO3

, Authors: Imran Hakim Abd Rahim, Xuan Yin Lee, Abdulrahman S. Alotabi, D. J. Osborn, Gunther G. Andersson, Gregory F. Metha, Rohul H. Adnan
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2023-l6f1v-v2
 
Category: Catalysis
,
Working Paper
, Title:

Raney Nickel-Catalyzed Deuterium Labeling of Nitrogen-Containing Heterocycles and Pharmaceuticals under Continuous Flow Conditions

, Authors: Ferenc Minya, Ádám Mészáros, Eszter Csizmadia, Dávid Suskó, Mounir Raji, Gellért Sipos
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-tk50j-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Stacked-ring aromaticity from the viewpoint of the effective number of π-electrons

, Authors: Ryota Sugimori, Kenji Okada, Ryohei Kishi, Yasutaka Kitagawa
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-rrpw2-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

[68Ga]Ga-THP-Tetrazine for bioorthogonal click radiolabelling: Pretargeted PET imaging of liposomal nanomedicines

, Authors: Aishwarya Mishra, Amaia Carrascal-Miniño, Jana Kim, Rafael T. M. de Rosales
Version undefined posted 31 January 2024
Posted
Jan 31, 2024
10.26434/chemrxiv-2024-7w2hn
 
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