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

Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease

, Authors: Simon Bray, Tim Dudgeon, Rachael Skyner, Rolf Backofen, Björn Grüning, Frank von Delft
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-zr4xn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

User-friendly, magnetically sealed plug-and-play sensor module for online electrochemical sensing for fluidic devices

, Authors: Amanda Roley, Kaylee Clark, Alec Richardson, Brandaise Martinez, Stuart Tobet, Charles Henry, Alec Richardson
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-tth3p
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Effect of Photolysis on Zirconium Amino Phenoxides for the Hydrophosphination of Alkenes: Improving Catalysis

, Authors: Bryan Novas, Jacob Morris, Matthew Liptak, Rory Waterman
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-rh3nt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Activity Relationship and Bioactivity Studies of Neurotrophic trans-Banglene

, Authors: Khyati Gohil, M. Zain Kazmi, Florence Williams
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-0b2wc-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electron Density Geometry and the Quantum Theory of Atoms in Molecules

, Authors: Timothy Wilson, Anastassia Alexandrova, Mark Eberhart
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-9tjtw-v4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Pattern Recognition of microRNA Expression in Body Fluids using Nanopore Decoding at Sub-femtomolar Concentration

, Authors: Nanami Takeuchi, Moe Hiratani, Ryuji Kawano
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-p71pl-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revisiting the chevrel phase: Impact of dispersion corrections on the properties of Mo6S8 for cathode applications

, Authors: Katharina Helmbrecht, Holger Euchner, Axel Gross
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-d77zd
 
Category: Catalysis
,
Working Paper
, Title:

Linker modulated peroxide electrosynthesis using metal-organic nanosheets

, Authors: Kiran Kuruvinashetti, Nikolay Kornienko
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-f3mc8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ChemInformatics Model Explorer (CIME): Exploratory analysis of chemical model explanations

, Authors: Christina Humer, Henry Heberle, Floriane Montanari, Thomas Wolf, Florian Huber, Ryan Henderson, Julian Heinrich, Marc Streit
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-crpd0
 
Category: Energy
,
Working Paper
, Title:

A Nonaqueous Redox-Matched Flow Battery with Charge Storage in Insoluble Polymer Beads

, Authors: Dukhan Kim, Melanie Sanford, Thomas Vaid, Anne McNeil
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-mf70j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reaction of Sulfur and Sustainable Algae Oil for Polymer Synthesis and Enrichment of Saturated Triglycerides

, Authors: Adarsha Gupta, Max Worthington, Munish Puri, Justin Chalker
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-jll98
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Targeting the energy-coupling factor (ECF) transporters: identification of new tool compounds

, Authors: Eleonora Diamanti, Inda Setyawati, Spyridon Bousis, Paulo C. T. Souza, leticia mojas, lotteke Swier, Jörg Haupenthal, Paddy Gibson, carsten volz, weronika stanek, manuel Jaeger, jennifer herrmann, Siewert Marrink, jan-willem veening, rolf müller, dirk J. slotboom, Anna K.H. Hirsch
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-xq08b-v2
 
Category: Catalysis
,
Working Paper
, Title:

ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

, Authors: Adarsh Kalikadien, Evgeny A. Pidko, Vivek Sinha
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-46d50-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Database of Low-Energy Atomically Precise Nanoclusters

, Authors: Sukriti Manna, Alberto Hernandez, Yunzhe Wang, Peter Lile, Shanping Liu, Tim Mueller
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-0fq3q
 
Category: Catalysis
,
Working Paper
, Title:

Kinetic Probes of the Origin of Activity in MOF-Based C–H Oxidation Catalysts

, Authors: Aishanee Sur, Nicholas Jernigan, David Powers
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-8nllf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Exploration of glassy state in Prussian blue analogues

, Authors: Nattapol Ma, Ryo Ohtani, Hung M. Le, Ryuta Ishikawa, Satoshi Kawata, Sareeya Bureekaew, Soracha Kosasang, Yoshiyuki Kawazoe, Koji Ohara, Satoshi Horike
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-bj35s
 
Category: Energy
,
Working Paper
, Title:

Is maximising current density always the optimum strategy in electrolyser design for electrochemical CO2 conversion to chemicals?

, Authors: Sahil Garg, Mengran Li, Mohamed Nazmi Idros, Yuming Wu, Geoff Wang, Thomas Edward Rufford
Version undefined posted 01 December 2021
Posted
Dec 01, 2021
10.26434/chemrxiv-2021-7chqx
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Iron(IV) Complexes with Tetraazaadamantane-based Ligands: Synthesis, Structure, Application in Dioxygen Activation and Labeling of Biomolecules

, Authors: Ivan Golovanov, Anton Leonov, Vladislav Lesnikov, Evgeny Pospelov, Kirill Frolov, Alexander Korlyukov, Yulia Nelyubina, Valentin Novikov, Alexey Sukhorukov
Version undefined posted 02 December 2021
Posted
Dec 02, 2021
10.26434/chemrxiv-2021-xqd8s
 
Category: Physical Chemistry
,
Working Paper
, Title:

Stochastic Adsorption of Diluted Solute Molecules at Interfaces

, Authors: Jixin Chen
Version undefined posted 02 December 2021
Posted
Dec 02, 2021
10.26434/chemrxiv-2021-g4zp8-v3
 
Category: Catalysis
,
Working Paper
, Title:

Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study

, Authors: Kushagra Agrawal, Alberto Roldan, Nanda Kishore, Andrew J Logsdail
Version undefined posted 02 December 2021
Posted
Dec 02, 2021
10.26434/chemrxiv-2021-klvqt-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel alkyl ring-substituted t-butyl phenylcyanoacrylates

, Authors: Daniah H. Ibrahim, Tarick Abu-Alrob, Maria Agoytia, John K. Butterfield, Maura K. Devine, Jennifer Y. Dinh, Angelo R. Donis, Kristen A. Folkes, Firyal M. Khan, Caroline J. Shishem, Sara Rocus, William Schjerven, Gregory Kharas
Version undefined posted 02 December 2021
Posted
Dec 02, 2021
10.26434/chemrxiv-2021-7tclk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An efficient way to screen inhibitors of energy-coupling factor (ECF) transporters in bacteria uptake assay

, Authors: Spyridon Bousis, Steffen Winkler, Jörg Haupenthal, Francesco Fulco, Eleonora Diamanti, Anna K. H. Hirsch
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-b50gj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enzymatic digestion of luminescent albumin-stabilized gold nanoclusters under anaerobic conditions: clues to the quenching mechanism

, Authors: Matylda Wacławska, Wojciech Dzwolak
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-zn0x4
 
Category: Catalysis
,
Working Paper
, Title:

Electrophilic Sulfur Reagent Design Enables Catalytic syn-Carbosulfenylation of Unactivated Alkenes

, Authors: Zi-Qi Li, Yilin Cao, Taeho Kang, Keary Engle
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-bj205
 
Category: Nanoscience
,
Working Paper
, Title:

Single-molecule conductance of double-stranded RNA oligonucleotides

, Authors: Subrata Chandra, Keshani Pattiya Arachchillage, Evgenii Kliuchnikov, Farkhad Maksudov, Steven Ayoub, Valeri Barsegov, Juan Manuel Artés Vivancos
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-x9088
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excited-state distortions control the reactivities and regioselectivities of photochemical 4π-electrocyclizations of fluorobenzenes

, Authors: Jingbai Li, Steven Lopez
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-6csxm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Computation-informed optimization of Ni(PyC)₂ functionalization for noble gas separations

, Authors: Nickolas Gantzler, Min-Bum Kim, Alexander Robinson, Maxwell W. Terban, Sanjit Ghose, Robert E. Dinnebier, Arthur Henry York, Davide Tiana, Cory M. Simon, Praveen K. Thallapally
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-sr171
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Efficient GaMD Multi-Level Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

, Authors: Fréderic Célerse, Theo Jaffrelot-Inizan, Louis Lagardère, Olivier Adjoua, Pierre Monmarché, Yinglong Miao, Etienne Derat, Jean-Philip Piquemal
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-ggjfx-v4
 
Category: Catalysis
,
Working Paper
, Title:

Olefin Metathesis in Confinement: Towards Covalent Organic Framework Scaffolds for Increased Macrocyclization Selectivity

, Authors: Sebastian T. Emmerling, Felix Ziegler, Felix R. Fischer, Roland Schoch, Matthias Bauer, Bernd Plietker, Michael R. Buchmeiser, Bettina V. Lotsch
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-gg41j
 
Category: Catalysis
,
Working Paper
, Title:

A Binuclear Cobalt Complex for Molecular CO2 Electrocatalysis

, Authors: Antoine Bohn, Juan José Moreno, Pierre Thuéry, Marc Robert, Orestes Rivada Wheelaghan
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-2q31m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organocatalytic Discrimination of Non-Directing Aryl and Heteroaryl Groups: Enantioselective Synthesis of Bioactive Indole-Containing Triarylmethanes

, Authors: Qiaolin Yan, Meng Duan, Cien Chen, Zhiqin Deng, Mandi Wu, Peiyuan Yu, Ming-liang He, Guangyu Zhu, K. N. Houk, Jianwei Sun
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-z3wgm-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ring Contraction Reactions of a Non-Benzenoid Aromatic Cation and a Neutral Homoaromatic System into Benzene Derivatives

, Authors: Demelza Lyons, An Huy Dinh, Nhan Nu Hong Ton, Reece Crocker, Binh Khanh Mai, Thanh Vinh Nguyen
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-lrkb9-v2
 
Category: Catalysis
,
Working Paper
, Title:

Using pH dependence to understand mechanisms in electrochemical CO reduction

, Authors: Georg Kastlunger, Lei Wang, Nitish Govindarajan, Hendrik H. Heenen, Stefan Ringe, Thomas Jaramillo, Christopher Hahn, Karen Chan
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-jn28g-v3
 
Category: Catalysis
,
Working Paper
, Title:

Transferrable Selectivity Profiles Enable Prediction in Synergistic Catalyst Space

, Authors: Yutao Kuang, Jolene Reid
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-q5n18
 
Category: Catalysis
,
Working Paper
, Title:

Synergistic Brønsted/Lewis Acid Catalyzed Aromatic Alkylation with Unactivated Tertiary Alcohols or Di-tert-Butylperoxide to Synthesize Quaternary Carbon Centers

, Authors: Aaron Pan, Maja Chojnacka, Robert Crowley, Lucas Gottemann, Brandon Haines, Kevin Kou
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-108w2
 
Category: Materials Science
,
Working Paper
, Title:

Tuning the magnetic properties of NiPS3 through organic-ion intercalation

, Authors: Daniel Tezze, José M. Pereira, Yaiza Asensio, Mihail Ipatov, Francesco Calavalle, Fèlix Casanova, Alexander M. Bittner, Maider Ormaza, Beatriz Martín-García, Luis E. Hueso, Marco Gobbi
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-bwhp6
 
Category: Energy
,
Working Paper
, Title:

Monitoring electrode/electrolyte interfaces of Li-ion batteries under working conditions: A surface-enhanced Raman spectroscopic study on LiCoO2 composite cathodes

, Authors: Marcel Heber, Christian Hess
Version undefined posted 03 December 2021
Posted
Dec 03, 2021
10.26434/chemrxiv-2021-13zcn
 
Category: Catalysis
,
Working Paper
, Title:

Co/Ba/La2O3 catalyst for ammonia synthesis under mild reaction conditions

, Authors: Katsutoshi Nagaoka, Shin-ichiro Miyahara, Katsutoshi Sato, Yuta Ogura, Kotoko Tsujimaru, Yuichiro Wada, Takaaki Toriyama, Tomokazu Yamamoto, Syo Matsumura, Koji Inazu
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-1qb7z
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel alkoxy ring-substituted tert-butyl phenylcyanoacrylates

, Authors: Ana K Delgado Ayala, Ellie C. Mink, Surbhee J. Patil, Abdul Rafay, Aisha A. Shoneye, Jonathan Tran, Spencer J. Weis, Judy Zakieh, Sara M. Rocus, William Schjerven, Gregory Kharas
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-862d4
 
Category: Catalysis
,
Working Paper
, Title:

A Generalized Kinetic Model for Compartmentalization of Organometallic Catalysis

, Authors: Brandon Jolly, Nathalie Co, Ashton Davis, Paula Diaconescu, Chong Liu
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-fk45p-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Independent gradient model based on Hirshfeld partition (IGMH): A new method for visual study of interactions in chemical systems

, Authors: Tian Lu, Qinxue Chen
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-628vh-v2
 
Category: Catalysis
,
Working Paper
, Title:

Facile Polyolefin Plastics Hydrogenolysis Catalyzed by a Surface Electrophilic d0 Hydride

, Authors: Alexander H. Mason, Alessandro Motta, Anusheela Das, Qing Ma, Michael J. Bedzyk, Yosi Kratish, Tobin Marks
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-7bx90
 
Category: Materials Chemistry
,
Working Paper
, Title:

Clustering and Halogen Effects Enabled Red/Near-Infrared Room Temperature Phosphorescence from Aliphatic Cyclic Imides

, Authors: Tianwen Zhu, Tianjia Yang, Qiang Zhang, Wang Zhang Yuan
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-cpq5j-v2
 
Category: Energy
,
Working Paper
, Title:

Alcohol Assisted Solution-Combustion Technique for the Synthesis of Phase-Pure BaSnO3 Nanoparticles at 130 °C

, Authors: Sushobhita Chawla, Garima Aggarwal, Akash Kumar, Akhilender Jeet Singh, Dr. Balasubramaniam Kavaipatti
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-c0500
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

BiRDS - Binding Residue Detection from Protein Sequences using Deep ResNets

, Authors: Vineeth Chelur, U. Deva Priyakumar
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-013gn-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reactivity Studies of Thiophosgene and its Halo Versions towards Diazo Derivatives

, Authors: SUDERSHAN GONDI
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-jj003
 
Category: Nanoscience
,
Working Paper
, Title:

Redox-addressable single-molecule junctions incorporating a persistent organic radical

, Authors: Saman Naghibi, Sara Sangtarash, Varshini J. Kumar, Jian-Zhong Wu, Martyna M. Judd, Xiaohang Qiao, Elena Gorenskaia, Simon J. Higgins, Nicholas Cox, Richard J. Nichols, Hatef Sadeghi, Paul J. Low, Andrea Vezzoli
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-3lqf7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder

, Authors: Tagir Akhmetshin, Arkadii Lin, Daniyar Mazitov, Evgenii Ziaikin, Timur Madzhidov, Alexandre Varnek
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-18x0d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An open-source framework for fast-yet-accurate calculation of quantum mechanical features

, Authors: Eike Caldeweyher, Christoph Bauer, Ali Soltani Tehrani
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-8gthw
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Thermal Stability and Decomposition Pathways in Volatile Molybdenum(VI) Bis-Imides

, Authors: Michael Land, Goran Bacic, Katherine Robertson, Sean Barry
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-pgfm8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Galactose Oxidase Enables Modular Assembly of Conjugates from Native Antibodies with High Drug-to-Antibody Ratios

, Authors: Antonio Angelastro, Alexey Barkhanskiy, Ashley P. Mattey, Edward G. Pallister, Reynard Spiess, William Goundry, Perdita Barran, Sabine L. Flitsch
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-mr3p9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DrugEx v3: Scaffold-Constrained Drug Design with Graph Transformer-based Reinforcement Learning

, Authors: Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-px6kz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects

, Authors: Xi Xu, Zehua Chen, Yang Yang
Version undefined posted 06 December 2021
Posted
Dec 06, 2021
10.26434/chemrxiv-2021-w44b8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identifying Novel Inhibitors for Hepatic Organic Ani-on Transporting Polypeptides by Machine-learning based Virtual Screening

, Authors: Alzbeta Tuerkova, Brandon Bongers, Ulf Norinder, Orsolya Ungvári, Virag Szekely, Andrey Tarnovskiy, Gergely Szakács, Csilla Özvegy-Laczka, Gerard J. P. van Westen, Barbara Zdrazil
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-whpsw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces

, Authors: Sara Kelly, Hendrik Heenen, Nitish Govindarajan, Karen Chan, Jens Nørskov
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-dkb6l
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The Probabilistic Deconvolution of the Distribution of Relaxation Times with Finite Gaussian Processes

, Authors: Adeleke Maradesa, Baptiste Py, Emanuele Quattrocchi, Francesco Ciucci
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-g0mq2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Self-assembled ruthenium and osmium nanosystems display potent anticancer profile by interfering with metabolic activity

, Authors: Mickaël Marloye, Inam Haider, Connor J. Moore, Tyler R. Mertens, Aude Ingels, Marilin Koch, Michal O. Nowicki, Véronique Mathieu, Justin Pritchard, Samuel Awuah, Sean E. Lawler, Franck Meyer, François Dufrasne, Gilles Berger
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-cjj3w
 
Category: Catalysis
,
Working Paper
, Title:

Glycosyl Exchange of Unactivated Glycosidic Bonds: Suppressing or Embracing Side Reactivity in Catalytic Glycosylations

, Authors: Joshua Martin, Girish Sati, Tanmay Malakar, Jessica Hatt, Paul Zimmerman, John Montgomery
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-xwv1j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Systemic Evolutionary Chemical Space Exploration For Drug Discovery

, Authors: Chong Lu, Shien Liu, Weihua Shi, Jun Yu, Zhou Zhou, Xiaoxiao Zhang, Xiaoli Lu, Faji Cai, Ning Xia, Yikai Wang
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-tdg7f
 
Category: Materials Science
,
Working Paper
, Title:

Variation between Antiferromagnetism and Ferrimagnetism in NiPS3 by Electron Doping

, Authors: Mengjuan Mi, Xingwen Zheng, Shilei Wang, Yang Zhou, Lixuan Yu, Han Xiao, Houning Song, Bing Shen, Fangsen Li, Lihui Bai, Yanxue Chen, Shanpeng Wang, Xiaohui Liu, Yilin Wang
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-mk8zv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chemical vapor deposition of sp2-boron nitride films on Al2O3 (0001), (11𝟐0), (1𝟏02) and (10𝟏0) substrates

, Authors: Sachin Sharma, Laurent Souqui, Henrik Pedersen, Hans Högberg
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-c5q8b
 
Category: Catalysis
,
Working Paper
, Title:

Facile synthesis of biomass-based carbon materials nano-Ni-based catalysts and its application in selective hydrogenation of alkynes

, Authors: Jianguo liu, Jiangmin Sun, Longlong Ma
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-q62pm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes

, Authors: Toru Shiozaki, Bess Vlaisavljevich
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-rk2lf-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Quantitative profiling and dynamics of mRNA modifications in Escherichia coli

, Authors: Dimitar Plamenov Petrov, Steffen Kaiser, Stefanie Kaiser, Kirsten Jung
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-0wc9g-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Modulating the influenza A virus – target membrane fusion interface with synthetic DNA-lipid receptors

, Authors: Elizabeth Webster, Katherine Liu, Robert Rawle, Steven Boxer
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-cm9cl-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Essential Functional Interplay of the Catalytic Groups in Acid Phosphatase

, Authors: Martin Pfeiffer, Bernd Nidetzky, Rory Crean, Cátia Moreira, Antonietta Parracino, Lothar Brecker, Friedrich Hammerschmidt, Gustav Oberdorfer, Shina Caroline Lynn Kamerlin
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-qsk5m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Artificial quantum photosynthetic materials

, Authors: James Quach, Sabrina L. Slimani, Roman Kostecki, Ahmed Nuri Kursunlu, Tak W. Kee, Patrick C. Tapping, Adrian M. Mak
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-wg8t6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Development and Application of a Single Neural Network Potential for IRMOF-n (n=1,4,6,7,10)

, Authors: Omer Tayfuroglu, Abdul Kadir Kocak, Yunus Zorlu
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-25n6h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

UV-Spectroscopic Detection of (Pyro-)Phosphate with the PUB module

, Authors: Lea Eilert, Anett Schallmey, Felix Kaspar
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-846w3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The effect of the multiple mutations in Omicron RBD on its binding to human ACE2 receptor and immune evasion: an investigation of molecular dynamics simulations

, Authors: Leyun Wu, Liping Zhou, Mengxia Mo, Yishui Li, Jiaxin Han, Jintian Li, Yanqing Yang, Xinben Zhang, Chunye Gong, Kai Lu, Likun Gong, Chengkun Wu, Weiliang Zhu, Zhijian Xu
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-n23f5
 
Category: Organic Chemistry
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Working Paper
, Title:

Merging Directed C−H Activations with High-Throughput Experimentation: Development of Predictable Iridium-Catalyzed C−H Aminations Applicable to Late-Stage Functionalization

, Authors: Erik Weis, Maria Johansson, Pernilla Korsgren, Belén Martín-Matute, Magnus J Johansson
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-vp0kl
 
Category: Materials Chemistry
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Working Paper
, Title:

More Than Carbazole Derivative Activates Room Temperature Ultralong Organic Phosphorescence of Benzoindole Derivative

, Authors: Zhiyong Ma, Chen Qian, Zhimin Ma, Xiaohua Fu, Xue Zhang, Zewei Li, Huiwen Jin, Mingxing Chen, Hong Jiang, Xinru Jia
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-2dz95
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Mechanism-Based Strategy for Optimizing HaloTag Protein Labeling

, Authors: Sérgio Marques, Michaela Slanska, Klaudia Chmelova, Radka Chaloupkova, Martin Marek, Spencer Clark, Jiri Damborsky, Eric T. Kool, David Bednar, Zbynek Prokop
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-9w10v
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Optimization of an in silico protocol to characterize membrane PAINS

, Authors: Pedro R. Magalhães, Pedro B. P. S. Reis, Diogo Vila-Viçosa, Miguel Machuqueiro, Bruno L. Victor
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-t036h
 
Category: Materials Chemistry
,
Working Paper
, Title:

TEM study of boron phosphide: Discovery of rhombohedral BP

, Authors: Boris Kulnitskiy, Vladimir Blank, Tatyana Gordeeva, Vladimir Mukhanov, Vladimir Solozhenko
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-qkn56
 
Category: Materials Chemistry
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Working Paper
, Title:

Atomistic molecular dynamics insights on water local structure and dynamics on different surfaces of zeolitic-imidazolate frameworks

, Authors: Mohammad R. Momeni, Dil K. Limbu, Sara Abdelhamid, Shaina Pearson, Farnaz A. Shakib
Version undefined posted 07 December 2021
Posted
Dec 07, 2021
10.26434/chemrxiv-2021-0ccx8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A simple fragment-based method for van der Waals corrections over density functional theory

, Authors: Prasanta Bandyopadhyay, Priya Priya, Mainak Sadhukhan
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-glt8v
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Zika Virus Enters Soma of Neuron through NGF/TrkA-Like Endosomal Signaling Pathway

, Authors: wenzhong liu, hualan li
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-2c9mg
 
Category: Polymer Science
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Working Paper
, Title:

Synthesis of Vinylene-Linked Covalent Organic Frameworks by Monomer-Self-Catalyzed Activation of Knoevenagel Condensation

, Authors: Shuai Bi, Fancheng Meng, Dongqing Wu, Fan Zhang
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-4sxn0
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Surge - A Fast Open-Source Chemical Graph Generator

, Authors: Brendan D. McKay, Mehmet Aziz Yirik, Christoph Steinbeck
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-gt5lb
 
Category: Materials Science
,
Working Paper
, Title:

Upstream rheotaxis of catalytic Janus spheres

, Authors: Priyanka Sharan, Zuyao Xiao, Viviana Mancuso, William E. Uspal, Juliane Simmchen
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-9s6wz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Phosphinate MOF formed from tetratopic ligands as proton conductive materials

, Authors: Matouš Kloda, Tomáš Plecháček, Soňa Ondrušová, Petr Brázda, Petr Chalupský, Jan Rohlíček, Jan Demel, Jan Hynek
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-dmjz0
 
Category: Energy
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Working Paper
, Title:

Chemical Decomposition of the TFSI Anion Under Aqueous Basic Conditions

, Authors: Arthur France-Lanord, Fabio Pietrucci, A. Marco Saitta, Jean-Marie Tarascon, Alexis Grimaud, Mathieu Salanne
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-x7z1v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Sequence-to-Sequence Transformer Model for Disconnection Aware Retrosynthesis

, Authors: Andrea Byekwaso, Alain C. Vaucher, Philippe Schwaller, Alessandra Toniato, Teodoro Laino
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-7hp1s
 
Category: Analytical Chemistry
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Working Paper
, Title:

Iodine determination in mineral water using ICP-MS: method development and analysis of brands available in Israeli stores

, Authors: Vasiliy Rosen, Orit Gal Garber, Yona Chen
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-nz14l-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Simple and Practical Theoretical Model for Interpreting Binary Azeotropes

, Authors: Jingsong Huang, Panchapakesan Ganesh, Bobby G. Sumpter, David S. Sholl, Kunlun Hong
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-xsj92-v2
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Reduction of CO2 on Au Electrocatalysts in a Zero-Gap, Half-Cell Gas Diffusion Electrode Setup: a Systematic Performance Evaluation and Comparison to a H-cell Setup

, Authors: Shima Alinejad, Jonathan Quinson, Gustav K.H. Wiberg, Nicolas Schlegel, Damin Zhang, Yao Li, Sven Reichenberger, Stephan Barcikowski, Matthias Arenz
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-1t50s-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Evaluating Fast Methods for Static Polarizabilities on Extended Conjugated Oligomers

, Authors: Danielle Heiner, Dakota Folmsbee, Luke Langkamp, Geoffrey Hutchison
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-pv54s-v2
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

NeuralTPL: a deep learning approach for efficient reaction space exploration

, Authors: Yue Wan, Xin Li, Xiaorui Wang, Xiaojun Yao, Benben Liao, Cheng-Yu Hsieh, Shengyu Zhang
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-xvcwb
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Structure-based Discovery of a Series of NSD2-PWWP1 Inhibitors

, Authors: Na Li, Hong Yang, Ke Liu, Liwei Zhou, Yuting Huang, Danyan Cao, Yanlian Li, Yaoliang Sun, Aisong Yu, Zhiyan Du, Feng Yu, Ying Zhang, Bingyang Wang, Meiyu Geng, Jian Li, Shilin Xu, Bing Xiong, Xun Huang, Tongchao Liu
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-16gl7-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Guided Optimization of Small-Molecule Folate Uptake Inhibitors Targeting the Energy-Coupling Factor Transporters

, Authors: Alexander F. Kiefer, Spyridon Bousis, Mostafa M. Hamed, Eleonora Diamanti, Jörg Haupenthal, Anna K. H. Hirsch
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-gstjz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Oxygen Stable Electrochemical CO2 Capture and Concentration through Alcohol Additives

, Authors: Jenny Yang, Jeffrey Barlow
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-2lg87
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Polymer Degradation through Chemical Change: A Quantum-based Test of Inferred Reactions in Irradiated Polydimethylsiloxane

, Authors: Matthew Kroonblawd, Nir Goldman, Amitesh Maiti, James Lewicki
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-7c1j0
 
Category: Catalysis
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Working Paper
, Title:

Mechanistic insight into deep holes from interband transitions in Palladium nanoparticle photocatalysts

, Authors: Pin Lyu, Randy Espinoza, Md. Imran Khan, William C. Spaller, Sayantani Ghosh, Son C. Nguyen
Version undefined posted 08 December 2021
Posted
Dec 08, 2021
10.26434/chemrxiv-2021-2qx43
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Glycosylation as a key for enhancing drug recognition into spike glycoprotein of SARS-CoV-2

, Authors: Georcki Ropón-Palacios, Jhon Pérez-Silva, Ricardo Rojas-Humpire, Gustavo E. Olivos-Ramírez, Manuel Chenet-Zuta, Victor Cornejo-Villanueva, Sheyla Carmen-Sifuentes, Kewin Otazu, Yaritza L. Ramirez-Díaz, Ihosvany Camps
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-gq85t
 
Category: Catalysis
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Working Paper
, Title:

Alkali metal cations can inhibit non-covalent catalysis

, Authors: Nazar Rad, Volodymyr Sashuk
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-slgsn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Discover, Sample and Refine: Exploring Chemistry with Enhanced Sampling Techniques

, Authors: Umberto Raucci, Valerio Rizzi, Michele Parrinello
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-qm95t
 
Category: Polymer Science
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Working Paper
, Title:

Ratiometric Flapping Force Probe That Works in Polymer Gels

, Authors: Takuya Yamakado, Shohei Saito
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-g0k1t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Insight into the Binding Energetics of Targeted Reversible Covalent Inhibitors of the SARS-CoV-2 Main Protease

, Authors: Ernest Awoonor-Williams
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-zpp2j-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Na-β-Al2O3 stabilized Fe2O3 oxygen carriers for chemical looping water splitting: correlating structure with redox stability

, Authors: Nur Sena Yüzbasi, Andac Armutlulu, Thomas Huthwelker, Paula Abdala, Christoph Müller
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-zgvvm-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organic Photoredox Catalyzed Direct Hydroamination of Ynamides with Azoles

, Authors: Yongming Deng, Ban Wang, Gavin Mccabe, Mitchell Parrish, Jujhar Singh, Matthias Zeller
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-bwwfv
 
Category: Materials Science
,
Working Paper
, Title:

Graphitic Cathodes for Aluminum Batteries with Aqueous Electrolytes

, Authors: Jasmin Smajic, Amira Alazmi, Nimer Wehbe, Pedro M. F. J. Costa
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-q1rw1-v3
 
Category: Catalysis
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Working Paper
, Title:

Tandem Triphosgene-Assisted Metal-Free One-pot Preparation of Nitriles and Amides from Aldehydes and Ketones

, Authors: Jianguo liu, Xiu-Zhi Wei, Longlong Ma
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-gnlmf
 
Category: Materials Chemistry
,
Working Paper
, Title:

Role of Central Atom on the Pressure Response of 2D Perovskites Containing a Long Alkyl Chain (Decylammonium, DA): DA2PbI4 and DA2GeI4

, Authors: Lorenzo Malavasi, Marta Morana, Boby Joseph, Mauro Coduri, Ausonio Tuissi, Thomas B. Shiell, Timothy A. Strobel, Gianluca Accorsi, Rossella Chiara
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-mfkh0
 
Category: Catalysis
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Working Paper
, Title:

On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations

, Authors: Anand Mohan Verma, Laura Laverdure, Marko Melander, Karoliina Honkala
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-chhng-v5
 
Category: Inorganic Chemistry
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Working Paper
, Title:

New Modular Organic Platform For Understanding The Effect Of Structural Changes On Slow Magnetic Relaxation In Mononuclear Octahedral Copper(II) Complexes

, Authors: Dawid Marcinkowski, Ariel Adamski, Maciej Kubicki, Giuseppe Consiglio, Violetta Patroniak, Tomasz Ślusarski, Muhammed Açıkgöz, Daria Szeliga, Nahir Vadra, Mirosław Karbowiak, Ireneusz Stefaniuk, Czesław Rudowicz, Adam Gorczyński, Maria Korabik
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-gzrgj-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A complete biomimetic iron-sulfur cubane redox series

, Authors: Liam Grunwald, Martin Clémancey, Daniel Klose, Lionel Dubois, Serge Gambarelli, Gunnar Jeschke, Michael Wörle, Geneviève Blondin, Victor Mougel
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-4qzlh-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Influence of the first coordination of uranyl on its luminescence properties: study of uranyl binitrate with N,N-dialkyl amide DEHiBA and water

, Authors: Hanna Oher, Geoffroy Ferru, Laurent Couston, Laurence Berthon, Dominique Guillaumont, Florent Réal, Thomas Vercouter, Valérie Vallet
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-9sjjh-v2
 
Category: Materials Science
,
Working Paper
, Title:

The Growth Mechanism of Lithium Dendrites and its Coupling to Mechanical Stress

, Authors: Julian Becherer, Dominik Kramer, Reiner Mönig
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-spdlx
 
Category: Materials Science
,
Working Paper
, Title:

Nanoscale electrochemical 3D deposition of cobalt with nanosecond voltage pulses in an STM

, Authors: Alain Reiser, Rolf Schuster, Ralph Spolenak
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-3pq2v
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterization of DNA nanostructure stability by size exclusion chromatography

, Authors: Nicole Langlois, Heather Clark
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-ph8tz
 
Category: Polymer Science
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Working Paper
, Title:

Non-enzymatic oligonucleotide ligation in photoswitchable coacervate protocells sustains compartment-content coupling

, Authors: Tommaso Pietro FRACCIA, Nicolas MARTIN
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-zg20r
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Technical and economic performance of the dithionite-assisted organosolv fractionation of lignocellulosic biomass

, Authors: Filippo Brienza, Korneel Van Aelst, François Devred, Delphine Magnin, Maxim Tschulkow, Philippe Nimmegeers, Steven Van Passel, Bert F. Sels, Patrick Gerin, Damien Debecker, Iwona Cybulska
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-668nw
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Interaction of a Short Antimicrobial Peptide on Charged Lipid Bilayer: A Case Study on Aurein 1.2 Peptide

, Authors: Shuo Qian, Piotr Zolnierczuk
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-48vzg
 
Category: Catalysis
,
Working Paper
, Title:

Abiotic sugar synthesis from CO2 electrolysis

, Authors: Stefano Cestellos-Blanco, Sheena Louisia, Michael Ross, Yifan Li, Tyler Detomasi, Jessica Cestellos Spradlin, Daniel Nomura, Peidong Yang
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-9srsx
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo[3.3.1]nonanes

, Authors: Croix Laconsay, Tyler Rho, Dean Tantillo
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-x39fb
 
Category: Catalysis
,
Working Paper
, Title:

Graphene encapsulated low-load nitrogen-doped bimetallic magnetic Pd/Fe@N/C catalyst for the reductive amination of nitroarene under mild conditions

, Authors: Jianguo liu, Shanshan Lin, Longlong Ma
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-jr4xf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Formation of supramolecular nanostructures via in situ self-assembly and post-assembly modification of a biocatalytically constructed dipeptide hydrazide

, Authors: Yuki Shintani, Taku Ohtomi, Aya Shibata, Yoshiaki Kitamura, Koichiro M. Hirosawa, Kenichi G.N. Suzuki, Masato Ikeda
Version undefined posted 09 December 2021
Posted
Dec 09, 2021
10.26434/chemrxiv-2021-45rks
 
Category: Catalysis
,
Working Paper
, Title:

Alkene Difunctionalization Directed by Free Amines: Diamine Synthesis via Nickel-Catalyzed 1,2-Carboamination

, Authors: Taeho Kang, José Manuel González, Zi-Qi Li, Klement Foo, Peter Cheng, Keary Engle
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-x6h4c
 
Category: Catalysis
,
Working Paper
, Title:

Calculation of the Tafel slope and reaction order of the oxygen evolution reaction between pH 12 and pH 14 for the adsorbate mechanism

, Authors: Denis Antipin, Marcel Risch
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-hgbq6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Gently Does It!: In Situ Preparation of Alkali Metal - Solid Electrolyte Interfaces for Photoelectron Spectroscopy

, Authors: Joshua Gibson, Sudarshan Narayanan, Jack Swallow, Pardeep Kumar-Thakur, Mauro Pasta, Tien-Lin Lee, Robert Weatherup
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-xzkl8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and emission properties of 1,1,4,4-tetracyanobutadienes derived from ynamides bearing fluorophores

, Authors: Clotilde Philippe, Anh Thy Bui, Maxime Beau, Hugo Bloux, François Riobé, Olivier Mongin, Thierry Roisnel, Marie Cordier, Frédéric Paul, Loïc Lemiègre, Yann Trolez
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-g35z0
 
Category: Chemical Education
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Working Paper
, Title:

Application of Linear Free Energy Relationships (LFER) to pKaH+ of Benzimidazolium Cations: Chemical Education Perspective

, Authors: Sanjeev Rachuru, Jagannadham Vandanapu
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-fkd5j
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Size dependent inhibition of sperm motility by copper particles as a path towards reversible male contraception

, Authors: Purnesh Chattopadhyay, Veronika Magdanz, Konstantin Borchert, Dana Schwarz, Juliane Simmchen
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-zmv6h
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Online tools to easily build augmented reality models of biomolecules that run right on the web

, Authors: Fabio Cortés Rodríguez, Matteo Dal Peraro, Luciano Abriata
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-bj119-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Highly Chemo-, Regio- and Stereoselective Cysteine Modification of Peptides and Proteins with Ynamides

, Authors: Changliu Wang, Zhenguang Zhao, Reem Ghadir, Yuqing Li, Yongli Zhao, Norman Metanis, Junfeng Zhao
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-9gxpp
 
Category: Physical Chemistry
,
Working Paper
, Title:

Visualizing the three-step freezing process and three-phase reaction not predicted by the (NH4) 2SO4/H2O phase diagram

, Authors: Anatoli Bogdan
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-8t2vk
 
Category: Catalysis
,
Working Paper
, Title:

Asymmetric Synthesis of Propargylic alfa-Chiral Tertiary Amines by Reductive Alkynylation of Tertiary Amides Using Ir/Cu Tandem Catalysis

, Authors: Toolika Agrawal, Kimberly Perez-Morales, Jermaine Cort, Joshua Sieber
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-9fhcr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Electric Field–Based Approach for Quantifying Volumes and Radii of Chemically Affected Space

, Authors: Austin Mroz, Joshua Davis, Christopher Hendon
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-hdg10
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ultrafast intersystem crossing in xanthone from wavepacket dynamics

, Authors: Marc Alías Rodríguez, Coen De Graaf, Miquel Huix-Rotllant
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-k6hqt-v3
 
Category: Catalysis
,
Working Paper
, Title:

Solvent controlled selective photocatalytic oxidation of benzyl alcohol over Ni@C/TiO2

, Authors: Song Zhenlong, Jianguo Liu, Qi Zhang
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-l53j3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Conformational Sampling for Transition State Searches on a Computational Budget

, Authors: Qiyuan Zhao, Hsuan-Hao Hsu, Brett Savoie
Version undefined posted 10 December 2021
Posted
Dec 10, 2021
10.26434/chemrxiv-2021-xhxtc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel phenoxy and benzyloxy ring-substituted tert-butyl phenylcyanoacrylates

, Authors: Divya Reddy, Sierra S. Schmitt, Paige E. Sevald, Teodora Simic, Catalina S. Torres Reyes, Daya K. Yadav, Sara Rocus, William S. Schjerven, Gregory Kharas
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-qk59n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dissociation pathways of the p53 DNA binding domain from DNA and critical roles of key residues elucidated by dPaCS-MD/MSM

, Authors: Mohamed Sobeh, Akio kitao
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-z08zx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Chemical Chaperone That Prevents Insulin Fibrillation

, Authors: Anirban Das, Yogesh Gangarde, Ishu Saraogi
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-3vhn4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Heterogeneous Catalysts in Grammar School

, Authors: Johannes T. Margraf, Zachary W. Ulissi, Yousung Jung, Karsten Reuter
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-bd6g6
 
Category: Catalysis
,
Working Paper
, Title:

Visible-Light-Mediated Photocatalytic Selective N-Methylation of Amines using CO2 under mild reaction condition via NH2-MIL-125 (Ti) MOF catalyst

, Authors: Jianguo liu, Xiuzhi Wei, Longlong Ma
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-hzkzn
 
Category: Catalysis
,
Working Paper
, Title:

Computational Assessment and Understanding of C6 Product Selectivity for Chromium Phosphinoamidine Catalyzed Ethylene Trimerization

, Authors: Daniel Ess, Nathan Morgan, Steven Maley, Doo-Hyun Kwon, Michael Webster-Gardiner, Brooke Small, Orson Sydora, Steven Bischof
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-brx24
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Super-bridging Fibrous Materials for Water Treatment: Impacts on Removal of Plastic Particles, Phosphorus and Natural Organic Matter

, Authors: Mathieu Lapointe, Heidi Jahandideh, Jeffrey Farner, Nathalie Tufenkji
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-jrrhr-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Analysis of vibronic coupling in a 4f molecular magnet with FIRMS

, Authors: Jon G. C. Kragskow, Jonathan Marbey, Christian Dirk Buch, Joscha Nehrkorn, Mykhaylo Ozerov, Stergios Piligkos, Stephen Hill, Nicholas Chilton
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-jhlt2-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Chemistry-Mediated Ostwald Ripening in Carbon-Rich C/O Systems at Extreme Conditions

, Authors: Rebecca Lindsey, Nir Goldman, Laurence Fried, Sorin Bastea
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-l2wrp-v2
 
Category: Polymer Science
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Working Paper
, Title:

Machine learning to explain printability induced by rheology additives

, Authors: Ali Nadernezhad, Jürgen Groll
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-41mn8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase

, Authors: Gabriela C. Schröder, William B. O'Dell, Simon P. Webb, Pratul K. Agarwal, Flora Meilleur
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-n4c1x
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Waste apple pomace conversion to acrylic acid: Economic and environmental assessment

, Authors: Oseweuba Okoro, Lei Nie, Houman Alimoradi, Amin Shavandi
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-0brbt
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration

, Authors: Andrew S. Rosen, Victor Fung, Patrick Huck, Cody T. O'Donnell, Matthew K. Horton, Donald G. Truhlar, Kristin A. Persson, Justin M. Notestein, Randall Q. Snurr
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-6cs91
 
Category: Materials Science
,
Working Paper
, Title:

Highly luminescent hetero-ligand MOF nanocrystals with engineered massive Stokes shift for photonic applications.

, Authors: Jacopo Perego, Charl Bezuidenhout, Irene Villa, Francesca Cova, Roberta Crapanzano, Isabel Frank, Fiammetta Pagano, Nicolaus Kratochwill, Etiennette Auffray, Silvia Bracco, Anna Vedda, Christophe Dujardin, Piero Sozzani, Francesco Meinardi, Angiolina Comotti, Angelo Monguzzi
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-j78m4
 
Category: Materials Science
,
Working Paper
, Title:

indexGIXS – software for visualizing and interactive indexing of grazing-incidence scattering data

, Authors: Detlef-M. Smilgies, Ruipeng Li
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-j1bww-v2
 
Category: Organic Chemistry
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Working Paper
, Title:

Ring-Opening of Epoxides by Pendant Silanols

, Authors: SHYAM SATHYAMOORTHI, Someshwar Nagamalla, Joel Mague
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-ldl9p
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

, Authors: Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller, Corey J. Taylor, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-8x13n
 
Category: Catalysis
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Working Paper
, Title:

Finding the Sweet Spot of Photocatalysis – A Case Study using Bipyridine-based CTFs

, Authors: Marcelo Alves Fávaro, Daniel Ditz, Jin Yang, Ashta C. Ghosh, Chantal Lorentz, Jérôme Roeser, Elsje Alessandra Quadrelli, Arne Thomas, Regina Palkovits, Jérôme Canivet, Florian M. Wisser
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-zthkp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sanitize It Yourself: Web-based molecular sanitization for machine-generated chemical structures

, Authors: Naruki Yoshikawa, Kentaro Rikimaru, Kazuki Yamamoto
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-9nhm1-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

In vitro/ In vivo Electrochemical Detection of Pt(II) Species

, Authors: Alexander Vaneev, Petr Gorelkin, Olga Krasnovskaya, Roman Akasov, Daniil Spector, Elena Lopatukhina, Roman Timoshenko, Anastasia Garanina, Yanjun Zhang, Sergey Salikhov, Christopher Edwards, Natalia Klyachko, Yasufumi Takahashi, Alexander Majouga, Yuri Korchev, Alexander Erofeev
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-dhk4c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanically axially chiral catenanes and noncanonical chiral rotaxanes

, Authors: John Maynard, Peter Gallagher, David Lozano, Patrick Butler, Steve Goldup
Version undefined posted 13 December 2021
Posted
Dec 13, 2021
10.26434/chemrxiv-2021-rlm8t-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Polyyne [3]rotaxanes: Synthesis via dicobalt carbonyl complexes and enhanced stability

, Authors: Connor Patrick, Joseph Woods, Przemyslaw Gawel, Claire Otteson, Amber Thompson, Tim Claridge, Ramesh Jasti, Harry Anderson
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-wlz9b
 
Category: Physical Chemistry
,
Working Paper
, Title:

Exploring Structural Nuances in Germanium Halide Perovskites using Solid-state 73Ge and 133Cs NMR Spectroscopy

, Authors: Riley Hooper, Chuyi Ni, Dylan Tkachuk, Yingjie He, Victor Terskikh, Jonathan Veinot, Vladimir Michaelis
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-6tl3z
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CalcUS: An Open-Source Computational Chemistry Web Platform

, Authors: Raphaël Robidas, Claude Legault
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-jw10x
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Improving ΔΔG predictions with a multi-task convolutional Siamese Network

, Authors: Andrew McNutt, David Koes
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-vcmzz
 
Category: Physical Chemistry
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Working Paper
, Title:

Highly ordered N-heterocyclic carbene monolayers on Cu(111)

, Authors: Eloise Angove, Federico Grillo, Herbert Früchtl, Alex Veinot, Ishwar Singh, Hugh Horton, Cathleen Crudden, Christopher Baddeley
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-dl7mg-v2
 
Category: Materials Chemistry
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Working Paper
, Title:

Communication and Cross-Regulation Between Multiple Concatenated Enzymatic Reaction Networks

, Authors: Mo Sun, Jie Deng, Andreas Walther
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-l3hzf
 
Category: Materials Chemistry
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Working Paper
, Title:

Engineering Mesophase Stability and Structure via Incorporation of Cyclic Terminal Groups

, Authors: Richard Mandle, Laurence Abbott, Luma Fritsch, Rachel Parker, Sam Hart, Adrian Whitwood, Stephen Cowling, John Moore, John Goodby
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-knz5s
 
Category: Catalysis
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Working Paper
, Title:

Exploration of the Photocatalytic Cycle for Sacrificial Hydrogen Evolution by Conjugated Polymers Containing Heteroatoms

, Authors: Andrew Prentice, Martijn Zwijnenburg
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-7dfbv
 
Category: Organic Chemistry
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Working Paper
, Title:

Electrochemically Driven Cross-Electrophile Coupling of Alkyl Halides

, Authors: Song Lin, Wen Zhang, Lingxiang Lu, Wendy Zhang, Jose Mondragon, Skyler Ware, Jonas Rein, Neil Strotman, Dan Lehnherr, Kimberly See
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-c2hd6-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mn-Mediated Alpha-Radical Addition of Carbonyls to Olefins: Systematic Study, Scope, and Electrocatalysis

, Authors: Sylvain CHARVET, Maurice MÉDEBIELLE, Julien VANTOUROUT
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-1fd9k
 
Category: Catalysis
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Working Paper
, Title:

The Role of an Inert Electrode Support in Plasmonic Electrocatalysis

, Authors: Sagar Ganguli, Alina Sekretareva
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-412k8
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Protein pKa prediction by tree-based machine learning

, Authors: Ada Y. Chen, Juyong Lee, Ana Damjanovic, Bernard R. Brooks
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-4d420
 
Category: Catalysis
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Working Paper
, Title:

Synthesis of Cyclohexanones by a Tandem Photocatalyzed Annulation

, Authors: Anna Bay, Emmie Farnam, Karl Scheidt
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-nhz03
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biocatalytic asymmetric construction of secondary and tertiary fluorides from β-fluoro-α-ketoacids

, Authors: Jason Fang, Laura Turner, Michelle Chang
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-674rl
 
Category: Catalysis
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Working Paper
, Title:

Hydrogenolysis cleavage of Csp2-Csp3 bond over a metal-free NbOPO4 catalyst

, Authors: Hao Zhou, Lu Chen, Yong Guo, Xiaohui Liu, Xin-Ping Wu, Xue-Qing Gong, Yanqin Wang
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-g3gbd
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dendrite-free alkali-metal electrodeposition from contact-ion-pair state induced by mixing alkaline earth cation

, Authors: Hongyi Li, Masaki Murayama, Tetsu Ichitsubo
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-v0rdz
 
Category: Organic Chemistry
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Working Paper
, Title:

Convergent Total Synthesis of (+)-Calcipotriol: A Scalable, Modular Approach to Vitamin D Analogs

, Authors: Jieyu Gu, Kevin Rodriguez, yuzuru kanda, Shenghua Yang, Michal Ociepa, Henrik Wilke, Arteen Abrishami, Lars Joergensen, Tine Skak-Nielsen, Jason Chen, phil baran
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-kn6tl
 
Category: Catalysis
,
Working Paper
, Title:

Reactivity of Iridium Complexes of a Triphosphorus-Pincer Ligand Based on a Secondary Phosphine. Catalytic Alkane Dehydrogenation and the Origin of Extremely High Activity

, Authors: Benjamin Gordon, Nicholas Lease, Thomas Emge, Faraj Hasanayn, Alan Goldman
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-mqjrc
 
Category: Organic Chemistry
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Working Paper
, Title:

Hierarchical living assembly: fabrication and visualization of multiblock microstructures

, Authors: Xiujuan Shi, Jun Zhang, Junkai Liu, Xueqian Zhao, Haoran Wang, Peifa Wei, Xin-Long Ni, Herman H.-Y. Sung, Ian D. Williams, Wai Kit Ng, Kam Sing Wong, Jacky W. Y. Lam, Lin Wang, Ben Zhong Tang
Version undefined posted 14 December 2021
Posted
Dec 14, 2021
10.26434/chemrxiv-2021-dh4vj
 
Category: Chemical Education
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Working Paper
, Title:

Reactivity-Selectivity Principle: Phenyl Group in Indazole Makes It More Lucid

, Authors: Sanjeev Rachuru, Jagannadham Vandanapu
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-9jdkr
 
Category: Materials Chemistry
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Working Paper
, Title:

Helical Molecular Springs under High Pressure

, Authors: Jiaxu Liang, Cheng-Wei Ju, Wenhao Zheng, Manfred Wagner, Zijie Qiu, Tanja Weil, Klaus Müllen
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-w3r3j
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Fast and automated identification of reactions with low barriers using meta-MD simulations

, Authors: Maria H. Rasmussen, Jan H. Jensen
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-qlsgm
 
Category: Energy
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Working Paper
, Title:

The properties of highly concentrated aqueous CH3COOK/Na binary electrolyte and its use in sodium-ion batteries

, Authors: Shahid Khalid, Nicolò Pianta, Simone Bonizzoni, Percarlo Mustarelli, Riccardo Ruffo
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-1jxxp
 
Category: Polymer Science
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Working Paper
, Title:

Explore High Thermal Conductivity Amorphous Polymers using Reinforcement Learning

, Authors: RUIMIN MA, Hanfeng Zhang, Tengfei Luo
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-6jftj-v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Predicting antibiotic resistance in complex protein targets using alchemical free energy methods

, Authors: Alice Brankin, Philip Fowler
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-shfgp
 
Category: Polymer Science
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Working Paper
, Title:

Symmetric RAFT-agent for synthesizing multiblock copolymers with different activated monomers

, Authors: Lena Petrozziello, Matthias Häußler, Christoph Kayser, Markus Klapper
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-72kqf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

, Authors: Shree Sowndarya S. V., Jeffrey Law, Charles Tripp, Dmitry Duplyakin, Erotokritos Skordilis, David Biagioni, Robert Paton, Peter St. John
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-jm3p8
 
Category: Materials Science
,
Working Paper
, Title:

Influence of Halide Substitution and External Stimuli on Ion Transport in Inverted MAPb(I1-xBrx)3 Perovskite Solar Cells

, Authors: Hamza Javaid, Christie L.C. Ellis, Emily C. Smith, Yao Liu, Monojit Bag, D. Venkataraman
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-cw1l0
 
Category: Materials Science
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Working Paper
, Title:

A Complementary Silicon Quantum Dot-Enzyme Platform for Selective Detection of Nitroaromatics Compounds

, Authors: Leanne Milburn, Christopher Jay Robidillo, Rochelin Dalangin, Jonathan Veinot
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-vl2vz-v2
 
Category: Catalysis
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Working Paper
, Title:

Strain-Release Arylations for the Bis-Functionalization of Azetidines

, Authors: Florian Trauner, Felix Reiners, Kodjo-Edmond Apaloo-Messan, Benedikt Nißl, Muhammad Shahbaz, Jiang Dongfang, Julian Aicher, Dorian Didier
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-71t5r
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thorough investigation on the high-temperature polymorphism of dipentyl-perylenediimide: thermal expansion vs polymorphic transition.

, Authors: Francesco Marin, Serena Tombolesi, Tommaso Salzillo, Omer Yaffe, Lucia Maini
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-2kfrp
 
Category: Energy
,
Working Paper
, Title:

Blatter Radicals as Bipolar Materials for Symmetric Redox-Flow Batteries

, Authors: Jelte Steen, Jules Nuismer, Vytautas Eiva, Albert Wiglema, Nicolas Daub, Johan Hjelm, Edwin Otten
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-d0szn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards autonomous analysis of Chemical Exchange Saturation Transfer experiments using Deep Neural Networks

, Authors: Gogulan Karunanithy, Tairan Yuwen, Lewis E Kay, D Flemming Hansen
Version undefined posted 15 December 2021
Posted
Dec 15, 2021
10.26434/chemrxiv-2021-r1cmw
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Experimental validation of an adsorbent-agnostic artificial neural network (ANN) framework for the design and optimization of cyclic adsorption processes

, Authors: Kasturi Nagesh Pai, Tai T.T. Nguyen, Vinay Prasad, Arvind Rajendran
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-26xgh
 
Category: Catalysis
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Working Paper
, Title:

Non-metal photochemical reduction of CO2 to formate with organohydride-recycle strategy

, Authors: Weibin Xie, Jiasheng Xu, Ubaidah Md Idros, Jouji Katsuhira, Masaaki Fuki, Masahiko Hayashi, Yasuhiro Kobori, Ryosuke Matsubara
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-ch3ts
 
Category: Polymer Science
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Working Paper
, Title:

Growth Kinetics of Single Polymer Particles in Solution via Active-Feedback 3D Tracking

, Authors: Donggeng Yu, Antonio Garcia IV, Suzanne A. Blum, Kevin D. Welsher
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-hf714
 
Category: Catalysis
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Working Paper
, Title:

Grain-boundary-rich Pt nanoparticle assembly for catalytic hydrogen sensing at room temperature

, Authors: LONG LUO, Xin Geng, Shuwei Li, Jaeyoung Heo, Yi Peng, Wenhui Hu, Yanchao Liu, Jier Huang, Yang Ren, Dongsheng Li, Liang Zhang
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-tm34c
 
Category: Analytical Chemistry
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Working Paper
, Title:

Frequency-selective Heteronuclear Correlation (FS-HETCOR) Experiments in Solid-State NMR

, Authors: Zhengfeng Zhang, Yongchao Su, Jun Yang
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-27lw3
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Spectra to Structure: Deep Reinforcement Learning for Molecular Inverse Problem

, Authors: Bhuvanesh Sridharan, Sarvesh Mehta, Yashaswi Pathak, U. Deva Priyakumar
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-4hc7k
 
Category: Polymer Science
,
Working Paper
, Title:

Side Chain Dispersity Matters: Topologically Precise and Discrete Bottlebrush Polymers

, Authors: Nduka Ogbonna, Michael Dearman, Cheng-Ta Cho, Bhuvnesh Bharti, Andrew J. Peters, Jimmy Lawrence
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-0vjfg
 
Category: Nanoscience
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Working Paper
, Title:

Coarse-grained molecular models of the surface of hair

, Authors: Erik Weiand, James P. Ewen, Peter H. Koenig, Yuri Roiter, Steven H. Page, Stefano Angioletti-Uberti, Daniele Dini
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-7jpc1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

KiSSim: Predicting off-targets from structural similarities in the kinome

, Authors: Dominique Sydow, Eva Aßmann, Albert J. Kooistra, Friedrich Rippmann, Andrea Volkamer
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-n3288
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis and characterization of poly N-isopropylacrylamide-co-acrylic acid and their binary blend films properties

, Authors: Santiago Pablo Fernandez Bordin, Juan Manuel Padró, Víctor Galván Josa, Marcelo Ricardo Romero
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-s0f6w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Breaking the aristotype: featurisation of polyhedral distortions in perovskite crystals

, Authors: Kazuki Morita, Daniel Davies, Keith Butler, Aron Walsh
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-4zs27-v3
 
Category: Energy
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Working Paper
, Title:

Electrolyte reactivity at the charged Ni-rich cathode interface and degradation in Li-ion batteries

, Authors: Wesley M. Dose, Israel Temprano, Jennifer P. Allen, Erik Björklund, Christopher A. O’Keefe, Weiqun Li, B. Layla Mehdi, Robert S. Weatherup, Michael F. L. De Volder, Clare P. Grey
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-xnjrt
 
Category: Materials Chemistry
,
Working Paper
, Title:

Designing Highly Stable Poly(sarcosine)-based Telodendrimer Micelles with High Drug Content Exemplified with Fulvestrant

, Authors: Qing Yu, Richard England, Anders Gunnarsson, Robert Luxenhofer, Kevin Treacher, Marianne Ashford
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-p3jf5
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Porphyrin Pentamer as a Bright Emitter for NIR OLEDs

, Authors: Lara Tejerina, Alexandros Rapidis, Michel Rickhaus, Petri Murto, Zewdneh Genene, Ergang Wang, Alessandro Minotto, Harry Anderson, Franco Cacialli
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-v8b0k
 
Category: Physical Chemistry
,
Working Paper
, Title:

Simulation Investigation of Bulk and Surface Properties of Liquid Benzonitrile: Ring Stacking  Assessment and Deconvolution

, Authors: Leila Sakhtemanian, Mohammad Hadi Ghatee
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-1v2cb
 
Category: Materials Science
,
Working Paper
, Title:

Water transport through epoxy-based powder pipeline coatings

, Authors: Hossein Zargarnezhad, Edouard Asselin, Dennis Wong, C.N. Catherine Lam
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-np0ts-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Moving Mountains: Reshaping the Activity Volcano of Electrocatalysis with Fluxional Subnano Clusters

, Authors: Zisheng Zhang, Borna Zandkarimi, Julen Munarriz, Claire Dickerson, Anastassia N. Alexandrova
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-gn486
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

De Novo Design of Type II Topoisomerase Inhibitors as Potential Antimicrobial Agents Targeting a Novel Binding Region

, Authors: Kyle Orritt, Juliette Newell, Lipeng Feng, Thomas Germe, Lauren Abbott, Holly Jackson, Benjamin Bury, Anthony Maxwell, Martin McPhillie, Colin Fishwick
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-290nh-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Red Carbon: a Carbon-Oxygen-based covalent semiconductor for selective amine sensing

, Authors: Paolo Giusto, Daniel Cruz, Yael Rodriguez, Regina Rothe, Nadezda Tarakina
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-4jzd5
 
Category: Energy
,
Working Paper
, Title:

Ultrafast Triplet Generation at the Lead Halide Perovskite/Rubrene Interface

, Authors: Carl Conti, Alexander Bieber, Zachary VanOrman, Gregory Moller, Sarah Wieghold, Richard Schaller, Geoffrey Strouse, Lea Nienhaus
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-rp36t
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mapping out the aqueous surface chemistry of metal oxide nanocrystals; carboxylate, phosphonate and catecholate ligands

, Authors: Loren Deblock, Rohan Pokratath, Klaartje De Buysser, Jonathan De Roo
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-zjnrt
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electrostatic loading and photoredox-based release of molecular cargo from oligoviologen-crosslinked microparticles

, Authors: Mark Palmquist, Max Gruschka, Jovelt Dorsainvil, Abigail Delawder, Tiana Saak, Mary Danielson, Jonathan Barnes
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-dp7br
 
Category: Catalysis
,
Working Paper
, Title:

Nickel-Catalyzed Defluorinative Coupling of Aliphatic Aldehydes with Trifluoromethyl Styrenes

, Authors: Jichao Xiao, John Montgomery
Version undefined posted 16 December 2021
Posted
Dec 16, 2021
10.26434/chemrxiv-2021-hsrb2-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing the Inhomogeneonus Photodynamics of Canonical Bacteriophytochrome

, Authors: Jakub Rydzewski, Katarzyna Walczewska-Szewc, Sylwia Czach, Wiesław Nowak, Krzysztof Kuczera
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-n8hlc-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of a First-in-Class Small Molecule Inhibitor of the C-terminal Hsp90 Dimerization

, Authors: Sanil Bhatia, Lukas Spanier, David Bickel, Niklas Dienstbier, Vitalij Woloschin, Melina Vogt, Henrik Pols, Beate Lungerich, Jens Reiners, Narges Aghaallaei, Daniela Diedrich, Benedikt Frieg, Julian Schliehe-Diecks, Bertan Boop, Franziska Lang, Mohanraj Gopalswamy, Jennifer Loschwitz, Baubak Bajohgli, Julia Skokowa, Arndt Borkhardt, Julia Hauer, Finn K. Hansen, Sander H.J. Smits, Joachim Jose, Holger Gohlke, Thomas Kurz
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-qwxbh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Approaching the Spin-Statistical Limit in Visible-to-UV Photon Upconversion

, Authors: Axel Olesund, Jessica Johnsson, Fredrik Edhborg, Shima Ghasemi, Kasper Moth-Poulsen, Bo Albinsson
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-1s4fm
 
Category: Polymer Science
,
Working Paper
, Title:

A Polymer Prodrug Strategy to Switch from Intravenous to Subcutaneous Cancer Therapy for Irritant/Vesicant Drugs

, Authors: Alexandre Bordat, Tanguy Boissenot, Nada Ibrahim, Marianne Ferrere, Manon Levêque, Stéphanie Denis, Sébastien Garcia-Argote, Olivia Carvalho, Jérôme Abadie, Catherine Cailleau, Gregory Pieters, Nicolas Tsapis, Julien Nicolas
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-h0cwv-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mechanistic Insight into the Precursor Chemistry of ZrO2 and HfO2 Nanocrystals; towards Size-Tunable Syntheses

, Authors: Rohan Pokratath, Dietger Van den Eynden, Susan Rudd Cooper, Jette Katja Mathiesen, Valérie Waser, Mike Devereux, Simon Billinge, Markus Meuwly, Kirsten M. Ø. Jensen, Jonathan De Roo
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-4wp0x
 
Category: Catalysis
,
Working Paper
, Title:

Dual promotional effect of CuxO clusters grown with atomic layer deposition on TiO2 for photocatalytic hydrogen production

, Authors: Saeed Saedy, Nico Hiemstra, Dominik Benz, Hao van Bui, Michael Nolan, J Ruud van Ommen
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-hb0cg
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Ligand exchange in zirconocene dichloride–diethylzinc bimetallic systems

, Authors: Oleg Mozgovoj, Rita Kadikova, Ilfir Ramazanov, Leonard Khalilov, Usein Dzhemilev
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-tsrks-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reduced Molecular Flavins as Single-Electron Reductants after Photo-Excitation

, Authors: Richard Foja, Alexandra Walter, Christian Jandl, Erling Thyrhaug, Jürgen Hauer, Golo Storch
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-n0n8c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision and Reproducibility

, Authors: Alexander Wade, Agastya Bhati, Shunzhou Wan, Peter Coveney
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-nqp8r
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

α-Helix in Cystathionine β-Synthase Enzyme Acts as Electron Reservoir

, Authors: Aashish Bhatt, Aritra Mukhopadhyaya, Md. Ehesan Ali
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-4gtwr
 
Category: Catalysis
,
Working Paper
, Title:

Dicoordinate Au(I)–Ethylene Complexes as Hydroamination Catalysts

, Authors: Miquel Navarro, Macarena G. Alferez, Morgane de Sousa, Juan Miranda-Pizarro, Jesus Campos
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-1fdps
 
Category: Physical Chemistry
,
Working Paper
, Title:

Liquid-liquid phase separated microdomains of an amphiphilic graft copolymer in a surfactant-rich medium

, Authors: Xavier Castellvi Corrons, Jeremie Gummel, Johan Smets, Debora Berti
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-52kxn
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Temperature Regulates Stability, Ligand Binding (Mg2+ and ATP) and Stoichiometry of GroEL/GroES Complexes

, Authors: Thomas E Walker, Mehdi Shirzadeh, He Mirabel Sun, Jacob W McCabe, Andrew Roth, Zahra Moghadamchargari, David E Clemmer, Arthur Laganowsky, Hays Rye, David H Russell
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-vk20s-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of α- and β-Carbolines by a Metalation/Negishi Cross-Coupling/SNAr Reaction Sequence

, Authors: Shainthavaan Sathiyalingam, Stefan Roesner
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-p8wcv-v2
 
Category: Catalysis
,
Working Paper
, Title:

Optimizing the use of a “Zero-Gap” Gas Diffusion Electrode Setup for Electrochemical Reduction of CO2

, Authors: Shima Alinejad, Jonathan Quinson, Yao Li, Ying Kong, Sven Reichenberger, Stephan Barcikowski, Peter Broekmann, Matthias Arenz
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-8k376
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis, structure and thermal stability of a mesoporous titanium(III) amine containing MOF with improved hydrogen sorption properties

, Authors: Timothy Steenhaut, Séraphin Lacour, Gabriella Barozzino-Consiglio, Koen Robeyns, Robin Crits, Sophie Hermans, Yaroslav Filinchuk
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-8rdgv
 
Category: Catalysis
,
Working Paper
, Title:

Site-selective Amide Functionalization by Catalytic Azoline Engrafting

, Authors: Wyatt Powell, Garrett Evenson, Maciej Walczak
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-r590w
 
Category: Energy
,
Working Paper
, Title:

Deleterious Effects of Halides and Solvents on the Integrity of Copper Iodide Hole Extraction Layers in Hybrid Perovskite Photovoltaics

, Authors: Emily Smith, D. Venkataraman
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-4nmd7
 
Category: Materials Chemistry
,
Working Paper
, Title:

In-situ ellipsometry measurements on the phase segregation of mixed halide lead perovskites

, Authors: Annik Bernhardt, Tharushi Ambagaspitiya, Martin Kordesch, Katherine Cimatu, Jixin Chen
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-mskbh
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Tale of Two Transitions: Unraveling Two Distinct Polymorph Transition Mechanisms in One n-Type Single Crystal for Dynamic Electronics

, Authors: Daniel W. Davies, Sang Kyu Park, Stephen B. Shiring, Hyunjoong Chung, Prapti Kafle, Dafei Yuan, Joseph W. Strzalka, Ralph Weber, Xiaozhang Zhu, Brett M. Savoie, Ying Diao
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-9xghl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metal-Hydrogen-Pi-Bonded Organic Frameworks

, Authors: laura samperisi, xiaodong zou, zhehao huang, akif tezcan, jie zhu, seth cohen, Mark Kalaj, Jerika Chiong, Jake Bailey, Zhiyin Zhang, Chung-Jui Yu, eric sikma
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-6q4b9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Development and calibration of an integrative passive sampler for monitoring VCM in drinking water networks

, Authors: Léna Alembik, Nicolas Mazzella, Théophile Hemion, Alain Husson, Yves Le Gat, Denis Gilbert
Version undefined posted 17 December 2021
Posted
Dec 17, 2021
10.26434/chemrxiv-2021-x2hhx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Preparation of Ultrathin and Degradable Polymeric Films by Electropolymerization of 3-Amino-L-Tyrosine

, Authors: Tommaso Marchesi D’Alvise, Sruthi Sunder, Roger Hasler, Julia Moser, Wolfgang Knoll, Christopher V. Synatschke, Sean Harvey, Tanja Weil
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-k4rwx
 
Category: Chemical Education
,
Working Paper
, Title:

Application of LFER to pKas and Dipole Moments of 1H and 2H Tautomers of Tetrazole: Mimicking Structure-Function Relation as a Chemical Education Perspective

, Authors: Sanjeev Rachuru, Jagannadham Vandanapu
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-rttkf
 
Category: Catalysis
,
Working Paper
, Title:

Salt-Enhanced Oxidative Addition of Iodobenzene to Pd: an Inter-play Between Cation, Anion and Pd-Pd Cooperative Effects

, Authors: Haosheng Liang, Jordan Rio, Lionel Perrin, Pierre-Adrien Payard
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-99dpt
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

The molecular impact of life in an indoor environment

, Authors: Alexander A. Aksenov, Rodolfo A. Salido, Alexey V. Melnik, Caitriona Brennan, Asker Brejnrod, Andrés Mauricio Caraballo-Rodríguez, Julia M. Gauglitz, Franck Lejzerowicz, Delphine K. Farmer, Marina E. Vance, Rob Knight, Pieter C. Dorrestein
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-nk5cr
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

C2H5NO Isomers: from Acetamide to1,2-Oxazetidine and Beyond

, Authors: John Simmie
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-f8rv5-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Visible Light-Controlled Living Cationic Polymerization of Methoxystyrene

, Authors: Lei Wang, Shaodong Zhang, Yongfeng Zhou, Yupo Xu, Quan Zuo, Haojie Dai, Lei Huang, Meng Zhang, Yongli Zheng, Chunyang Yu
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-k9356-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In Silico Modeling and Scoring of PROTAC-Mediated Ternary Complex Poses

, Authors: Junzhuo Liao, Xueqing Nie, Ilona Unarta, Spencer Ericksen, Weiping Tang
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-ldzzz-v3
 
Category: Nanoscience
,
Working Paper
, Title:

A simple surface modification to generate atomically-flat and hydrophobic substrates for gliding assays with protein motors

, Authors: Isadonna Tengganu, Neil Karerakattil, Swarup Dey, Devika Kishnan, Rizal Hariadi
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-d62p2-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Δ-Quantum machine learning for medicinal chemistry

, Authors: Kenneth Atz, Clemens Isert, Markus N. A. Böcker, José Jiménez-Luna, Gisbert Schneider
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-fz6v7-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Facile Synthesis of the Dicyanophosphide Anion via Electrochemical Activation of White Phosphorus: An Avenue to Organophosphorus Compounds

, Authors: Yanbo Mei, Zeen Yan, Liu Leo Liu
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-n5660-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Versatile AIE Fluorogen with Selective Reactivity to Primary Amines for Monitoring Amination, Protein Labeling and Mitochondrial Staining

, Authors: Xinyuan He, Huilin Xie, Lianrui Hu, Pengchao Liu, Changhuo Xu, Wei He, Wutong Du, Siwei Zhang, Hao Xing, Xinyue Liu, Hojeong Park, Tsz Shing Cheung, Min-Hui Li, Ryan T. K. Kwok, Jacky W. Y. Lam, Jian Lu, Ben Zhong Tang
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-rfzb7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of D-Amino Acid Oxidase Inhibitors

, Authors: Pieter H Bos, Evelyne M. Houang, Fabio Ranalli, Abba E. Leffler, Nicholas A. Boyles, Volker A. Eyrich, Yuval Luria, Dana Katz, Haifeng Tang, Robert Abel, Sathesh Bhat
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-m6k5f
 
Category: Catalysis
,
Working Paper
, Title:

Modeling and characterization of exciplexes in photoredox CO2 reduction: Insights from quantum chemistry and fluorescence spectroscopy

, Authors: Kareesa Kron, Jonathan Ryan Hunt, Jahan Dawlaty, Shaama Mallikarjun Sharada
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-4jl66
 
Category: Physical Chemistry
,
Working Paper
, Title:

4-Aminothiophenol Photodimerization Without Plasmons

, Authors: Ivano Alessandri
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-56wmd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanistic Insights into Passive Membrane Permeability of Drug-Like Molecules from a Weighted Ensemble of Trajectories

, Authors: She Zhang, Jeff Thompson, Junchao Xia, Anthony Bogetti, Forrest York, Geoffrey Skillman, Lillian Chong, David LeBard
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-mmv2k
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Deconvoluting and Quantifying the Real-time Fluxes and Ionic Currents of Various Species Using In Situ Electrochemical Quartz Crystal Microbalance Measurements

, Authors: Kai Zheng, Yongqiu Xian, Zifeng LIN
Version undefined posted 20 December 2021
Posted
Dec 20, 2021
10.26434/chemrxiv-2021-4wg86
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

, Authors: Mads Koerstz, Samuel Genheden, Ola Engkvist, Jan H. Jensen, Esben Jannik Bjerrum
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-9fgtl
 
Category: Catalysis
,
Working Paper
, Title:

Machine learning prediction of the electronic property of binary transition metal alloys

, Authors: Yixuan Che, Junyi Zhao, Hao Wang
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-wl3p6
 
Category: Catalysis
,
Working Paper
, Title:

Analysis of Preferred Mechanisms of CO Oxidation with Atomically Dispersed Pt1/TiO2 Using the Energetic Span Model

, Authors: Selin Bac, Shaama Mallikarjun Sharada
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-v2x7j
 
Category: Polymer Science
,
Working Paper
, Title:

Dynamic Covalent Dextran Hydrogels as Injectable, Self-adjuvating Peptide Vaccine Depots

, Authors: Bowen Fan, Diana Torres Garcia, Marziye Salehi, Sander van Kasteren, Rienk Eelkema
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-bb0q5
 
Category: Materials Science
,
Working Paper
, Title:

Predicting the band gap of binary compounds from machine-learning regression methods

, Authors: Mengbo Guo, Xuyang Xu, Han Xie
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-jhg7b
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible Light-driven Metal-free C–H Functionalization: Access to New Bioactive Tetrahydroisoquinoline-Butenolide Hybrids via Domino Amine Oxidation/Vinylogous Mannich Reaction

, Authors: Lena Kersting, Leah Kuhn, Maksim Anokhin, Florian Schuster, Cécile Häberli, Shainy Sambyal, Halmuthur M. Sampath Kumar, Jennifer Keiser, Igor Alabugin, Svetlana Tsogoeva
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-01hrg
 
Category: Nanoscience
,
Working Paper
, Title:

Zeolitic Imidazolate Framework Nanoencapsulation of CpG for Stabilization and Enhancement of Immunoadjuvancy

, Authors: Olivia R. Brohlin, Ryanne E. Ehrman, Fabian C. Herbert, Yalini H. Wijesundara, Arun Raja, Arezoo Shahrivarkevishahi, Shashini D. Diwakara, Ronald A. Smaldone, Jeremiah Gassensmith
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-cdpf5
 
Category: Catalysis
,
Working Paper
, Title:

A ruthenium-based catalyst on carbon electrodes for electrochemical water splitting

, Authors: Lin Li, Biswanath Das, Ahibur Rahaman, Andrey Shatskiy, Fei Ye, Peihong Cheng, Chunze Yuan, Zhiqi Yang, Oscar Verho, Markus Kärkäs, Joydeep Dutta, Tsu-Chien Weng, Björn Åkermark
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-t7mfj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Order-Disorder Transition driven Superionic Conduction in the New Plastic Polymorph of Na4P2S6

, Authors: Tanja Scholz, Christian Schneider, Maxwell W. Terban, Zeyu Deng, Roland Eger, Martin Etter, Robert E. Dinnebier, Pieremanuele Canepa, Bettina V. Lotsch
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-7r31q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Monitoring the chemical changes in fingermark residue over time using synchrotron infrared spectroscopy

, Authors: Rhiannon Boseley, Jitraporn Vongsvivut, Dominique Appadoo, Mark Hackett, Simon Lewis
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-qsbtd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational study of the rovibrational spectrum of H2O-HF

, Authors: Dominika VIGLASKA, Xiao-Gang Wang, Tucker CARRINGTON, David Tew
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-jx18v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Standard binding free energy and membrane desorption mechanism for a phospholipase C

, Authors: Emmanuel Moutoussamy, Hanif Muhammad Khan, Mary Fedarko Roberts, Anne Gershenson, Christophe Chipot, Nathalie Reuter
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-67nq5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A mechanism of abiogenesis based on complex reaction networks organized by seed-dependent autocatalytic systems

, Authors: Zhen Peng, Jeff Linderoth, David Baum
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-1nj64-v4
 
Category: Polymer Science
,
Working Paper
, Title:

Interdependent Dynamic Nitroaldol and Boronic Ester Reactions for Complex Dynamers of Different Topologies

, Authors: Antanas Karalius, Yunchuan Qi, Mubarak Ayinla, Zoltan Szabo, Olof Ramstrom
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-6kzlt
 
Category: Catalysis
,
Working Paper
, Title:

Plug-and-Play Heterogeneous Catalysis Enabled by Metal–Organic Cage-Crosslinked Polymers

, Authors: Christopher Brown, David Lundberg, Jessica Lamb, Denise Kleinschmidt, Yasmeen AlFaraj, M. Francesca Ottaviani, Nathan Oldenhuis, Jeremiah Johnson
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-w5kz4
 
Category: Polymer Science
,
Working Paper
, Title:

Thionolactone as Resin Additive to Prepare (bio)degradable 3D Objects via VAT Photopolymerization

, Authors: Noemie Gil, Constance Thomas, Rana Mhanna, Jessica Mauriello, Romain Maury, Benjamin Leuschel, Jean-Pierre Malval, Jean-Louis Clément, Didier Gigmes, Catherine Lefay, Olivier Soppera, Yohann Guillaneuf
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-qfjw9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter

, Authors: Morten Ledum, Samiran Sen, Xinmeng Li, Manuel Carrer, Yu Feng, Michele Cascella, Sigbjørn Løland Bore
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-796ql
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting emerging chemical content in consumer products using machine learning

, Authors: Luka Lila Thornton, David Carlson, Mark Wiesner
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-96wvd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

, Authors: Chris Ringrose, Joshua Horton, Lee-Ping Wang, Daniel Cole
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-hsf8l
 
Category: Energy
,
Working Paper
, Title:

Large-Scale Preparation of Low-Cost Nonfullerene Acceptors for Stable and Efficient Organic Solar Cells

, Authors: Wenrui Liu, Shengjie Xu, Wuyue Liu, Xiaozhang Zhu
Version undefined posted 21 December 2021
Posted
Dec 21, 2021
10.26434/chemrxiv-2021-mfflc
 
Category: Physical Chemistry
,
Working Paper
, Title:

De Novo Determination of Molecular Orientation at Interfaces through Multimode Polarization-Dependent Sum-Frequency Generation Spectroscopy

, Authors: Chun-Chieh Yu, Sho Imoto, Takakazu Seki, Kuo-Yang Chiang, Shumei Sun, Mischa Bonn, Yuki Nagata
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-5hmlf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery and Structure-Based Design of Macrocyclic Peptides Targeting STUB1

, Authors: Simon Ng, Alexander Brueckner, Soheila Bahmanjah, Qiaolin Deng, Jennifer Johnston, Lan Ge, Ruchia Duggal, Bahanu Habulihaz, Benjamin Barlock, Sookhee Ha, Ahmad Sadruddin, Constance Yeo, Corey Strickland, Andrea Peier, Brian Henry, Edward Sherer, Anthony Partridge
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-1108b
 
Category: Polymer Science
,
Working Paper
, Title:

Unsymmetrical Growth Synthesis of Nontraditional Dendrimers

, Authors: Shengtao Ding, Lijiao Niu, Xueyan Zhang
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-czx0q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Substituent Control of σ-interference Effects in the Transmission of Saturated Molecules

, Authors: Marc H. Garner, Mads Koerstz, Jan H. Jensen, Gemma C. Solomon
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-6h2b7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Integrating Synthetic Accessibility with AI-based Generative Drug Design

, Authors: Maud Parrot, Hamza Tajmouati, Vinicius Barros Ribeiro da Silva, Brian Ross Atwood, Robin Fourcade, Yann Gasthon-Mathé, Nicolas Do Huu, Quentin Perron
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-jkhzw-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Accelerating Net Zero from the perspective of Optimizing a Carbon Capture and Utilization System

, Authors: Zhimian Hao, Magda Barecka, Alexei Lapkin
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-l17v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Low quantum efficiency of μ-oxo iron bisporphyrin photoacatalysts explained with femtosecond M-edge XANES

, Authors: Kori Sye, Clare Leahy, Josh Vura-Weis
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-x6q87
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Bioderived ether design for low emission and high reactivity transport fuels

, Authors: Jaeyoung Cho, Yeonjoon Kim, Brian Etz, Gina Fioroni, Nimal Naser, Junqing Zhu, Zhanhong Xiang, Cameron Hays, Juan Alegre-Requena, Peter St John, Bradley Zigler, Charles McEnally, Lisa Pfefferle, Robert McCormick, Seonah Kim
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-8cjd5
 
Category: Energy
,
Working Paper
, Title:

Phase-field investigation of lithium electrodeposition under different applied overpotentials and operating temperatures

, Authors: Joonyeob Jeon, Gil Ho Yoon, Tejs Vegge, Jin Hyun Chang
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-tq0mb
 
Category: Polymer Science
,
Working Paper
, Title:

Solvent Remodeling in Single-Chain Amphiphilic Heteropolymer Systems

, Authors: Shayna Hilburg, Alfredo Alexander-Katz
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-5j232
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ionic Conductivity of Nanocrystalline and Amorphous Li10GeP2S12: The Detrimental Impact of Local Disorder on Ion Transport

, Authors: Katharina Hogrefe, Lukas Schweiger, Bernhard Gadermaier, Jennifer L. M. Rupp, H. Martin R. Wilkening
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-v0rql
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evaluation of Site-Diversified, Fully Functionalized Diazirine Probes for Chemical Proteomic Applications

, Authors: Yan Tan, Songsen Fu, Tao Yang, Yuxin Xie, Guyi Shen, Jie Yan, Feng Ni
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-9rngz-v2
 
Category: Materials Science
,
Working Paper
, Title:

Sporopollenin-inspired design and synthesis of robust materials

, Authors: Christopher Glinkerman, Shaoting Lin, Jiahua Ni, Fu-Shuang Li, Xuanhe Zhao, Jing-Ke Weng
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-x3849
 
Category: Catalysis
,
Working Paper
, Title:

Multiscale Models in Heterogeneous Catalysis: Incorporating Dynamics into Reaction Kinetics

, Authors: Toyin Omojola
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-dmvvz
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Decoding Complexity in Structure-Sensitive Reactions

, Authors: Toyin Omojola
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-1dlp7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Entanglement of Square Nets in Covalent Organic Frameworks

, Authors: Fangying Jin, Lac Ha Nguyen, Zhiye Zhong, Xing Han, Chenhui Zhu, Xiaokun Pei, Yanhang Ma, Omar Yaghi
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-g6hvv
 
Category: Materials Science
,
Working Paper
, Title:

Gemini-Mediated Self-Disinfecting Surfaces to Address Contact Transmission of Infectious Diseases

, Authors: Kollbe Ahn Ando, Roscoe Lisntadt, Jinsoo Ahn, Minju Kim
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-dt5b2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combinatorial library screening of quinadoline B derivatives against SARS-CoV-2 RNA-dependent RNA polymerase

, Authors: simone brogi, Mark Tristan Quimque, Kin Israel Notarte, Jeremiah Gabriel Africa, Jenina Beatriz Hernandez, Sophia Morgan Tan, Vincenzo Calderone, Allan Patrick Macabeo
Version undefined posted 22 December 2021
Posted
Dec 22, 2021
10.26434/chemrxiv-2021-jv6rk
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Multiformity of Photoelectron Storages in Functionalized Carbon Nitrides Enabling Reversible and Adaptable Colorimetric Sensing

, Authors: Dan Han, Hong Yang, Zhixin Zhou, Kaiqing Wu, Jin Ma, Yanfeng Fang, Qing Hong, Guangcheng Xi, Songqin Liu, Yanfei Shen, Yuanjian Zhang
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-bwqxn
 
Category: Physical Chemistry
,
Working Paper
, Title:

A platform for stop flow gradient generation to investigate chemotaxis

, Authors: Zuyao Xiao, Audrey Nsamela, Benjamin Garlan, Juliane Simmchen
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-sxqm1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A general arene C–H functionalization strategy via electron donor-acceptor complex photoactivation

, Authors: Abhishek Dewanji, Leendert van Dalsen, James Rossi-Ashton, Eloise Gasson, Giacomo Crisenza, David Procter
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-xbn7k
 
Category: Catalysis
,
Working Paper
, Title:

Understanding Catalytic Activity Trends of Electrochemical Ammonia Oxidation Reaction using Density Functional Theory Calculations and Microkinetic Modeling

, Authors: Ho Yeon Jang, Seoin Back
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-zwsb9
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Functionalization and Hydrogenation of Carbon Chains Derived from CO

, Authors: Maria Batuecas, Richard Kong, Andrew White, Mark Crimmin
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-ndmfl
 
Category: Materials Chemistry
,
Working Paper
, Title:

Access tetracoordinate boron-doped polycyclic aromatic hydrocarbons with aggregation-induced emission under mild conditions

, Authors: Long Jiang, Dehui Tan, Xiaobin Chen, Tinghao Ma, Baoliang Zhang, Deng-Tao Yang
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-bg20x
 
Category: Catalysis
,
Working Paper
, Title:

Photochemical α-Aminonitrile Synthesis using Zn Phthalocyanines as Near Infrared Photocatalysts

, Authors: Caroline Grundke, Rodrigo Silva, Winald Kitzmann, Katja Heinze, Kleber de Oliveira, Till Opatz
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-cvcgw
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Realizing Shape and Size Control for the Synthesis of Coordination Polymer Nanoparticles templated by Diblock Copolymer Micelles

, Authors: Christoph Göbel, Katharina Marquardt, Dirk Baabe, Markus Drechsler, Patrick Loch, Josef Breu, Andreas Greiner, Holger Schmalz, Birgit Weber
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-jbj2n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

OS100: A Benchmark Set of 100 Digitized UV-Visible Spectra and Derived Experimental Oscillator Strengths

, Authors: Astrid Tarleton, Jorge Garcia-Alvarez, Anah Wynn, Cade Awbrey, Tomas Roberts, Samer Gozem
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-j3qs1-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Total Mercury Concentration of Wild Caught Fish Purchased from Grocery Stores: A Potential Public Health Concern

, Authors: Miguel Aristu, Taylor Pollak
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-gzlwx-v2
 
Category: Catalysis
,
Working Paper
, Title:

A One-Pot Biocatalytic and Organocatalytic Cascade Delivers High Titers of 2-Ethyl-2-Hexenal from n-Butanol

, Authors: Kelsey Stewart, Dylan Wythe Domaille
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-d6lz5
 
Category: Catalysis
,
Working Paper
, Title:

First Principles Analysis of Ethylene Oligomerization on Single-site Ga3+ Catalysts Supported on Amorphous Silica

, Authors: Yinan Xu, Nicole LiBretto, Guanghui Zhang, Jeffrey Miller, Jeffrey Greeley
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-3z2fg
 
Category: Materials Science
,
Working Paper
, Title:

Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm

, Authors: Felix Neumann, Johannes T Margraf, Karsten Reuter, Albert Bruix
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-26ztp
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Easily Synthesized Covalent Nanocage that Hosts Fullerenes in Multiple Charge States and Selectively Binds C70

, Authors: Daniel A. Rothschild, Aaron Tran, William P. Kopcha, Jianyuan Zhang, Mark C. Lipke
Version undefined posted 23 December 2021
Posted
Dec 23, 2021
10.26434/chemrxiv-2021-p9vvs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organocatalytic Silicon-Free SuFEx reactions for modular synthesis of sulfonate esters and sulfonamides

, Authors: Muze Lin, JInyun Luo, Yu Xie, Guangfen Du, Zhihua Cai, Bin Dai, Lin He
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-kw8xx
 
Category: Nanoscience
,
Working Paper
, Title:

Regulation of 2D DNA Nanostructures by the Coupling of Intrinsic Tile Curvature and Arm Twist

, Authors: Chuan Jiang, Biao Lu, Wei Zhang, Yoel P. Ohayon, Feiyang Feng, Shou-Jun Xiao, Shijie Li, Nadrian C. Seeman
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-w8brg-v3
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Assessment of carotenoid degradation of grits from orange corn packaged in high barrier thermosealed pouches

, Authors: Darwin Ortiz, Ingrid Aragón, Sean Renwick, Jhoan Rodriguez-Yara, Tyler Lawson, Evan Rocheford, Torbert Rocheford
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-kbdcz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Solvation structure and dynamics of Li and LiO2 and their transformation in non-aqueous organic electrolyte solvents from first-principles simulations

, Authors: Behnaz Rahmani Didar, Axel Gross
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-jmn9c
 
Category: Physical Chemistry
,
Working Paper
, Title:

Kinetic and energetic insights in the dissipative non-equilibrium operation of an autonomous light-powered supramolecular pump

, Authors: Stefano Corrà, Marina Tranfik Bakic, Jessica Groppi, Massimo Baroncini, Serena Silvi, Emanuele Penocchio, Massimiliano Esposito, Alberto Credi
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-8pwcc
 
Category: Catalysis
,
Working Paper
, Title:

Workflow for Biocatalytic Reaction Performance Prediction and Analysis

, Authors: Hanna Clements, Autumn Flynn, Bryce Nicholls, Daria Grosheva, Todd Hyster, Matthew Sigman
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-9gd5m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rules of Chemospecificity of Nucleophilc Ring-opening of Dithia-/Oxathia-Phospholane Towards the Selective Synthesis of Nucleoside 5’-O-Pα-Thio/Dithio/Trithio-Phosphate Ester Conjugates

, Authors: Molhm Nassir, Bilha Fischer, Michal Weitman, yulia kabalin
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-s0tlk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes

, Authors: Ignacio Fernández Galván, Anders Brakestad, Morgane Vacher
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-bz14q
 
Category: Catalysis
,
Working Paper
, Title:

Leveraging the interplay between homogeneous and heterogeneous catalytic mechanisms: copper-iron nanoparticles working under chemically relevant tumor conditions

, Authors: Javier Bonet-Aleta, Miguel Encinas, Esteban Urriolabeitia, Pilar Martin-Duque, Jose L Hueso, Jesus Santamaria
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-mgx03
 
Category: Energy
,
Working Paper
, Title:

An Environmentally Benign Supercapacitor Using A Water-dissolvable Ionic Gel

, Authors: Shunsuke Yamada
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-5gnwr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

LanM Peptides – Unravelling the Binding Properties of the EF-Hand Loop Sequences Stripped from the Structural Corset

, Authors: Sophie Gutenthaler, Satoru Tsushima, Robin Steudtner, Manuel Gailer, Anja Hoffmann-Röder, Björn Drobot, Lena Daumann
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-36s56
 
Category: Catalysis
,
Working Paper
, Title:

Bayesian active learning of interatomic force field for molecular dynamics simulation of Pt/Ag(111)

, Authors: Kai Xu, Lei Yan, Bingran You
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-sk6lf-v2
 
Category: Materials Science
,
Working Paper
, Title:

Towards a Quantitative Cartography of the Grain Boundary Energy Landscape: Paths and Correlations

, Authors: Sterling G. Baird, Eric R. Homer, David T. Fullwood, Oliver K. Johnson
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-ds0ml
 
Category: Materials Science
,
Working Paper
, Title:

Substituting steel for a polymer in a jar for ball milling does matter

, Authors: Evgeniy Losev, Sergey Arkhipov, Dmitry Kolybalov, Alexey Mineev, Andrey Ogienko, Elena Boldyreva, Vladimir Boldyrev
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-fl10h
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Optimization of N-piperidinyl-benzimidazolone derivatives as potent and selective inhibitors of 8-Oxo Guanine DNA Glycosylase 1

, Authors: Olov Wallner, Armando Cázares-Körner, Emma Rose Scaletti, Geoffrey Masuyer, Tove Bekkhus, Torkild Visnes, Kirill Mamonov, Florian Ortis, Thomas Lundbäck, Maria Volkova, Tobias Koolmeister, Elisée Wiita, Olga Loseva, Monica Pandey, Evert Homan, Carlos Benítez-Buelga, Jonathan Davies, Martin Scobie, Ulrika Warpman Berglund, Christina Kalderén, Pål Stenmark, Thomas Helleday, Maurice Michel
Version undefined posted 24 December 2021
Posted
Dec 24, 2021
10.26434/chemrxiv-2021-l9gq4
 
Category: Polymer Science
,
Working Paper
, Title:

Discovery of Innovative Polymers for Next-Generation Gas-Separation Membranes using Interpretable Machine Learning

, Authors: Jason Yang, Lei Tao, Jinlong He, Jeffrey McCutcheon, Ying Li
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-p4g7z
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterization of handmade Nepali paper as a platform for paper analytical device to determine anti-diabetic drug

, Authors: Ram Bhattarai, Sanam Pudasaini, Mukesh Sah, Bhanu Neupane, Basant Giri
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-413x6
 
Category: Energy
,
Working Paper
, Title:

Balancing high energy density and chemical stability in redox flow batteries with symmetric tetrazines

, Authors: Gloria De La Garza, Aman Kaur, Ilya Shkrob, Lily Robertson, Susan Odom, Anne McNeil
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-tjb1v
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification and Semisynthesis of (–)-Anisomelic Acid as an Oral Antiviral Agent against SARS-CoV-2 in Mice

, Authors: Hai-Xin Yu, Nan Zheng, Chi-Tai Yeh, Chien-Ming Lee, Qi Zhang, Wen-Lv Zheng, Qing Chang, Yuan-He Li, Gui-Zhen Wu, Jun-Min Quan, Lin-Qi Zhang, Yew-Min Tzeng, Zhen Yang
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-fcb6z-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Quantitative Structure Activity Relationship (QSAR) study predicts small molecule binding to RNA structure

, Authors: Zhengguo Cai, Martina Zafferani, Olanrewaju Akande, Amanda Hargrove
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-czl9p-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Out with Acetonitrile: Water-assisted Accelerated-Aging Synthesis of CuI-Pyrazine Hybrid Materials

, Authors: Will Lucas, Feier Hou
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-1jz4m
 
Category: Catalysis
,
Working Paper
, Title:

Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: the Case of Formate Dehydrogenase

, Authors: Azadeh Nazemi, Adam Steeves, Heather Kulik
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-dfx2w
 
Category: Organic Chemistry
,
Working Paper
, Title:

A General Strategy for the Synthesis of Rare Sugars via Ru(II)-catalyzed and Boron-mediated Selective Epimerization of 1,2-trans-diols to 1,2-cis-diols

, Authors: Xiaolei Li, Jicheng Wu, Weiping Tang
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-67sx5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Concise syntheses of GB22, GB13 and himgaline by cross-coupling and complete reduction

, Authors: Eleanor Landwehr, Meghan Baker, Takuya Oguma, Hannah Burdge, Takahiro Kawajiri, Ryan Shenvi
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-8nlfl
 
Category: Catalysis
,
Working Paper
, Title:

Organophotoredox/Ni-Cocatalyzed Allylation of Allenes: Regio-, and Diastereoselective Access to Homoallylic Alcohols

, Authors: Hui Xie, Bernhard Breit
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-kmlk8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

, Authors: Montgomery Gray, John Herbert
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-hb50g-v2
 
Category: Catalysis
,
Working Paper
, Title:

Benzene and NOx photocatalytic assisted removal using indoor lighting conditions

, Authors: David Maria Tobaldi, Dana Dvoranová, Luc Lajaunie, Kristina Czikhardtová, Bruno Figueiredo, Maria Paula Seabra, José Juan Calvino, João António Labrincha
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-pz7kj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamics of methyl radical formation by 266 nm photolysis of xylenes and mesitylene

, Authors: Namitha Brijit Bejoy, Monali Kawade, Sumitra Singh, G Naresh Patwari
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-r2d6j
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

From Germacarbonyl Compounds’ Perspective: Glad to be Formed and Stable in the Real World

, Authors: Pritam Mahawar, Pratima Shukla, Prakash Chandra Joshi, Dharmendra Singh, Nagendran Selvarajan
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-m8793
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemical Targeting of Rhodol Voltage Sensitive Dyes to Dopaminergic Neurons

, Authors: Tomas Fiala, Eugene V. Mosharov, Jihang Wang, Adriana M. Mendieta, Se Joon Choi, Eva Fialova, Christopher Hwu, David Sulzer, Dalibor Sames
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-56s72
 
Category: Materials Science
,
Working Paper
, Title:

Novel Quinolizine AIE System: Visualization of Molecular Motion and Elaborate Tailoring for Biological Application

, Authors: Benzhao He, Jiachang Huang, Jianyu Zhang, Herman H. Y. Sung, Jacky W. Y. Lam, Zhijun Zhang, Saisai Yan, Dong Wang, Jing Zhang, Ben Zhong Tang
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-58mmb
 
Category: Catalysis
,
Working Paper
, Title:

Dynamic Pt-OH-•H2O-Ag Species Mediate Synergetic Electron and Proton Transfer for Catalytic Hydride Reduction of 4-Nitrophenol at Confined Nanoscale Interface

, Authors: kun zhang, Meng Ding, bingqian shan, bo peng, jiafeng zhou
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-955q8-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Positional Effect of π-extension in Triple Helicenes

, Authors: Alex van der Ham, Thomas Hansen, Hermen S. Overkleeft, Trevor A. Hamlin, Dmitri V. Filippov, Grégory F. Schneider
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-kn2qg-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

NHCs and Visible Light-mediated Photoredox Co-catalyzed Radical 1,2-Dicarbonylation of Alkenes for 1,4-Diketones

, Authors: Lihong Wang, Jiaqiong Sun, Jiuli Xia, Mingrui Li, Lianjin Zhang, Ruiyang Ma, Guangfan Zheng, Qian Zhang
Version undefined posted 27 December 2021
Posted
Dec 27, 2021
10.26434/chemrxiv-2021-0c291
 
Category: Catalysis
,
Working Paper
, Title:

Photosensitized Nickel Catalysis Enabled Silyl Radical Mediated Direct Activation of Carbamoyl Chlorides to Access (Hetero)aryl Carbamides

, Authors: Sudip Maiti, Sayan Roy, Pintu Ghosh, Debabrata Maiti
Version undefined posted 28 December 2021
Posted
Dec 28, 2021
10.26434/chemrxiv-2021-1klwq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Novel copolymers of vinyl acetate. 2. Oxy ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates

, Authors: Lisa Barilla, Terry L. Bogatay, Joy A. Davis, James R. Fienberg, Christopher E. Jensen, Karen S. Johnson, Poonam K. Kahlon, Meeah Loveless, Karim N. Sajwani, Maria A. Tsarpralis, Amy T. Stevens, Peter Tessalee, Christopher M. Varona, Thanarat Viriyakul, Elizabeth A. Wadey, Michael L. Wills, Emily E. Wroblewski, Gregory B Kharas
Version undefined posted 28 December 2021
Posted
Dec 28, 2021
10.26434/chemrxiv-2021-m5k84
 
Category: Physical Chemistry
,
Working Paper
, Title:

Enhancement of hydrogen evolution reaction kinetics in alkaline media by fast galvanic displacement of nickel with rhodium – from smooth surfaces to electrodeposited nickel foams

, Authors: Aleksandar Jovanović, Lazar Bijelić, Ana Dobrota, Natalia Skorodumova, Slavko Mentus, Igor Pasti
Version undefined posted 28 December 2021
Posted
Dec 28, 2021
10.26434/chemrxiv-2021-2r90g
 
Category: Catalysis
,
Working Paper
, Title:

Using Enzymes to Tame Nitrogen-Centered Radicals for Enantioselective Hydroamination

, Authors: Todd Hyster, Yuxuan Ye, Jingzhe Cao, Daniel Oblinsky, Deeptak Verma, Christopher Prier, Gregory Scholes
Version undefined posted 28 December 2021
Posted
Dec 28, 2021
10.26434/chemrxiv-2021-t85fh
 
Category: Catalysis
,
Working Paper
, Title:

Alkali Cation Effect on CO2 Electroreduction to CO: A Local Colligative Property

, Authors: Seung-Jae Shin, Hansol Choi, Stefan Ringe, Da Hye Won, Chang Hyuck Choi, Hyungjun Kim
Version undefined posted 28 December 2021
Posted
Dec 28, 2021
10.26434/chemrxiv-2021-x0msb-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Covalent Bonding Aptamer with Enhanced SARS-CoV-2 RBD-ACE2 Blocking and Pseudovirus Neutralization Activities

, Authors: Zichen Qin, Yiying Zhu, Yu Xiang
Version undefined posted 28 December 2021
Posted
Dec 28, 2021
10.26434/chemrxiv-2021-nd0r2-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Achieving High Performance Molecular Rectification through Fast Screening Alkanethiol Carboxylate-Metal Complexes Electro-Active Unites

, Authors: Lixain Tian, Aiqing Fan, Xi Yu, Wenping Hu
Version undefined posted 28 December 2021
Posted
Dec 28, 2021
10.26434/chemrxiv-2021-zwz4f
 
Category: Catalysis
,
Working Paper
, Title:

High Efficient and Stable Thiol-Modified Dendritic Mesoporous Silica Nanospheres Supported Gold catalysts for Gas-phase Selective Oxidation of Benzyl Alcohol with Ultra-Long Lifetime

, Authors: kun Zhang, Liu-Xi Zheng, Bo Peng
Version undefined posted 28 December 2021
Posted
Dec 28, 2021
10.26434/chemrxiv-2021-kglfh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hot atom chemistry: oxygen at stepped platinum surfaces

, Authors: Axel Gross
Version undefined posted 29 December 2021
Posted
Dec 29, 2021
10.26434/chemrxiv-2021-tq4kw
 
Category: Catalysis
,
Working Paper
, Title:

Decoding key transient inter-catalyst interactions in a metallaphotoredox-catalysed cross-electrophile coupling reaction

, Authors: Bart Limburg, Àlex Cristòfol, Arjan Kleij
Version undefined posted 29 December 2021
Posted
Dec 29, 2021
10.26434/chemrxiv-2021-rd08s
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Directed Evolution of an Efficient and Thermostable PET Depolymerase

, Authors: Elizabeth Bell, Ross Smithson, Siobhan Kilbride, Jake Foster, Florence Hardy, Saranarayanan Ramachandran, Aleksander Tedstone, Sarah Haigh, Arthur Garforth, Philip Day, Colin Levy, Michael Shaver, Anthony Green
Version undefined posted 29 December 2021
Posted
Dec 29, 2021
10.26434/chemrxiv-2021-mcjh6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Single-image super-resolution improvement of X-ray single-particle diffraction images using convolutional neural network

, Authors: Atsushi Tokuhisa, Yoshinobu Akinaga, Kei Terayama, Yasushi Okuno
Version undefined posted 29 December 2021
Posted
Dec 29, 2021
10.26434/chemrxiv-2021-vtvjn
 
Category: Materials Science
,
Working Paper
, Title:

Towards AquaSun practical utilization: strong adhesion and lack of ecotoxicity of solar-driven antifouling sol-gel coating

, Authors: Rosaria Ciriminna, Cristina Scolaro, Antonino Scurria, Silvia Sfameni, Gabriella Di Carlo, Mario Pagliaro, Anna Maria Visco
Version undefined posted 29 December 2021
Posted
Dec 29, 2021
10.26434/chemrxiv-2021-hp4nb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Aza-Yang Cyclization—Buchner Aromatic Ring Expansion: Collective Synthesis of Cycloheptatriene-containing Azetidine Lactones

, Authors: Manvendra Singh, Bryce Gaskins, Daniel Johnson, Christopher Elles, Zarko Boskovic
Version undefined posted 29 December 2021
Posted
Dec 29, 2021
10.26434/chemrxiv-2021-z4w2d
 
Category: Catalysis
,
Working Paper
, Title:

Manganese Catalysed Dehydrogenative Synthesis of Urea Derivatives and Polyureas

, Authors: Aniekan Owen, Annika Preiss, Angus McLuskie, Chang Gao, Gavin Peters, Michael Bühl, Amit Kumar
Version undefined posted 29 December 2021
Posted
Dec 29, 2021
10.26434/chemrxiv-2021-m2hvl
 
Category: Materials Chemistry
,
Working Paper
, Title:

Preliminary Study of Using Colloidal SiO2@ZrO2 Particles in Recovering Actinides from Water and Immobilizing them in a Glass-Ceramic

, Authors: Pablo Arnal, Ariana Salvia
Version undefined posted 29 December 2021
Posted
Dec 29, 2021
10.26434/chemrxiv-2021-l4d67
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Modulating the Frontier Orbitals of an Aluminylene for Facile Dearomatization of Inert Arenes

, Authors: Xin Zhang, Liu Leo Liu
Version undefined posted 29 December 2021
Posted
Dec 29, 2021
10.26434/chemrxiv-2021-rdjkn-v2
 
Category: Materials Science
,
Working Paper
, Title:

App-based Quantification of Crystal Phases and Amorphous Content in ZIFs Biocomposites

, Authors: Michael Hafner, Laura Villanova, Francesco Carraro
Version undefined posted 30 December 2021
Posted
Dec 30, 2021
10.26434/chemrxiv-2021-4zpnp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential

, Authors: Jinggang Lan, David Wilkins, Vladimir Rybkin, Marcella Iannuzzi, Juerg Hutter
Version undefined posted 30 December 2021
Posted
Dec 30, 2021
10.26434/chemrxiv-2021-n32q8-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Shallow and deep trap states of solvated electrons in methanol and their formation, electronic excitation, and relaxation dynamics

, Authors: Jinggang Lan, Yo-ichi Yamamoto, Toshinori Suzuki, Vladimir Rybkin
Version undefined posted 30 December 2021
Posted
Dec 30, 2021
10.26434/chemrxiv-2021-84b7p-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Assembling Nanoparticle Clusters by Kinetic Control Using Weakly Interacting DNA

, Authors: Alisha J. Lewis, Mathew M. Maye
Version undefined posted 30 December 2021
Posted
Dec 30, 2021
10.26434/chemrxiv-2021-c1cc2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Design of Stapled Peptide Inhibitor against SARS-CoV-2 Receptor Binding Domain

, Authors: Asha Rani Choudhury, Atanu Maity, Sayantani Chakraborty, Rajarshi Chakrabarti
Version undefined posted 30 December 2021
Posted
Dec 30, 2021
10.26434/chemrxiv-2021-kl8rf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Inverse Molecular Design of Alkoxides and Phenoxides for Aqueous Direct Air Capture of CO2

, Authors: Zisheng Zhang, Amanda L. Kummeth, Jenny Y. Yang, Anastassia N. Alexandrova
Version undefined posted 30 December 2021
Posted
Dec 30, 2021
10.26434/chemrxiv-2021-jv2wp
 
Category: Catalysis
,
Working Paper
, Title:

Probing electrolyte influence on CO2 reduction in aprotic solvents

, Authors: Reginaldo Gomes, Chris Birch, Morgan Cencer, Chenyang Li, Seoung-Bum Son, Ira Bloom, Rajeev Assary, Chibueze Amanchukwu
Version undefined posted 30 December 2021
Posted
Dec 30, 2021
10.26434/chemrxiv-2021-17zmv
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Cy-clo-tetrakis(μ-diphenylphosphido)-1,5-bis(tri-tert-butylphosphine-tetracopper(I)

, Authors: Steven Dannenberg, Rory Waterman
Version undefined posted 30 December 2021
Posted
Dec 30, 2021
10.26434/chemrxiv-2021-n949l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ni-Electrocatalytic C(sp3)–C(sp3) Doubly Decarboxylative Coupling

, Authors: benxiang zhang, yang gao, yuta hioki, martins oderinde, jennifer qiao, kevin rodriguez, hai-jun zhang, yu kawamata, phil baran
Version undefined posted 30 December 2021
Posted
Dec 30, 2021
10.26434/chemrxiv-2021-kjghp
 
Category: Polymer Science
,
Working Paper
, Title:

Molecular Structuring of Novel Chiral Polymers via Cyclophane-based Monomer Design Strategies

, Authors: Henrik Tappert, Zengwen Li, Jasmin Seibert, Christoph Zippel, Zahid Hassan, Stefan Bräse
Version undefined posted 30 December 2021
Posted
Dec 30, 2021
10.26434/chemrxiv-2021-n028p
 
Category: Energy
,
Working Paper
, Title:

Production of an energy-storage electrode paper using a pilot-scale paper machine

, Authors: Patrik Isacsson, Karishma Jain, Andreas Fall, Valerie Chauve, Alireza Hajian, Hjalmar Granberg, Lucie Boiron, Magnus Berggren, Karl Håkansson, Jesper Edberg, Isak Engquist, Lars Wågberg
Version undefined posted 31 December 2021
Posted
Dec 31, 2021
10.26434/chemrxiv-2021-9bhp5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Shelf-stable electrophilic reagents for the direct incorporation of SCF2CF2H and SCF2CF3 motifs

, Authors: Jordi Mestre, Miguel Bernús, Sergio Castillón, Omar Boutureira
Version undefined posted 31 December 2021
Posted
Dec 31, 2021
10.26434/chemrxiv-2021-w1p7q
 
Category: Materials Chemistry
,
Working Paper
, Title:

Alloying and Phase Transformation of Fe/FeNi Core/Alloy Nanoparticles at High Temperatures

, Authors: Tennyson L. Doane, Laxmikant Pathade, R. Davon Slaton, Michael E. Klaczko, Mathew M. Maye
Version undefined posted 31 December 2021
Posted
Dec 31, 2021
10.26434/chemrxiv-2021-zsnbm
 
Category: Physical Chemistry
,
Working Paper
, Title:

Origin of the Bright Photoluminescence of Thiolate-protected Gold Nanoclusters: Confined Structural Water Molecules as Real Emitters

, Authors: Bo Peng, kun zhang
Version undefined posted 31 December 2021
Posted
Dec 31, 2021
10.26434/chemrxiv-2021-zp9z3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of a Möbius carbon nanobelt

, Authors: Kenichiro Itami, Yasutomo Segawa, Tsugunori Watanabe, Kotono Yamanoue, Motonobu Kuwayama, Kosuke Watanabe, Jenny Pirillo, Yuh Hijikata
Version undefined posted 31 December 2021
Posted
Dec 31, 2021
10.26434/chemrxiv-2021-w09lc
 
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