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Theoretical and Computational Chemistry

Working Paper

On the existence of collective interactions

Jordi Poater, Pascal Vermeeren, Trevor A. Hamlin, F. Matthias Bickelhaupt, Miquel Solà

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-8fx09

Catalysis

Working Paper

Transition-State Analysis Reveals Unexpected Coordination-Specific Reactivity that Drives Alkene Dimerization by Sulfated Metal–Organic Frameworks

Bo Yang, Jose Mendez-Arroyo, Camille May, Jianhua Yao, Daniel Ess

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-pv5zx

Biological and Medicinal Chemistry

Working Paper

1,3-diketone analogs as selective lysyl hydroxylase 2 (LH2) antagonists

Juhoon Lee, Hou-fu Guo, Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Zhifeng Jing, Shike Wang, Rachel M. Sammons, Eun Jeong Cho, Pengyu Ren, G. Andrés Cisneros, Jonathan M. Kurie, Kevin N. Dalby

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-t2c5c

Organic Chemistry

Working Paper

Azatriseptanes - strained framework analogs of [7,7,7]circulenes

Kai Zhang, Philip A. Hope, Mélissa El Bitar Nehme, Anthony Linden, Bernhard Spingler, Michel Rickhaus

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-1g23h

Organic Chemistry

Working Paper

Modular chemical construction of IgG-like mono- and bispecific synthetic antibodies (SynAbs)

Fabien Thoreau, Peter A. Szijj, Michelle K. Greene, Léa N. C. Rochet, Ioanna A. Thanasi, Jaine K. Blayney, Antoine Maruani, James R. Baker, Christopher J. Scott, Vijay Chudasama

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-clnbj

Theoretical and Computational Chemistry

Working Paper

MORTAR – A Rich Client Application for in silico Molecule Fragmentation

Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr, Julian Zander, Christoph Steinbeck, Achim Zielesny

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-zgg8s-v2

Inorganic Chemistry

Working Paper

A Free Phosphaborene Stable at Room Temperature

Jiancheng Li, Zhihao Lu, Liu Leo Liu

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-84vj0-v2

Catalysis

Working Paper

Visible Light Photoredox-Catalyzed Decarboxylative Alkylation of 3-Aryl-Oxetanes and Azetidines via Benzylic Tertiary Radicals and Implications of Benzylic Radical Stability

Maryne A. J. Dubois, Juan J. Rojas, Alistair J. Sterling, Hannah C. Broderick, Milo A. Smith, Andrew J. P. White, Philip W. Miller, Chulho Choi, James J. Mousseau, Fernanda Duarte, James A. Bull

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-n9d4z-v2

Theoretical and Computational Chemistry

Working Paper

Charge Transport: Paths and Energy Profiles

Ibrahim Maqboul

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-71mr6

Energy

Working Paper

Towards Pareto optimal high entropy hydrides via data-driven materials discovery

Matthew Witman, Sanliang Ling, Matthew Wadge, Anis Bouzidi, Nayely Pineda-Romero, Rebecca Clulow, Gustav Ek, Jeffery Chames, Emily Allendorf, Sapan Agarwal, Mark Allendorf, Gavin Walker, David Grant, Martin Sahlberg, Claudia Zlotea, Vitalie Stavila

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-wktf4

Catalysis

Working Paper

Distinguishing the Mechanism of Electrochemical Carboxylation in CO2 eXpanded Electrolytes

Matthew Stalcup, Christian Nilles, Bala Subramaniam, James Blakemore, Kevin Leonard

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-hhpf0

Theoretical and Computational Chemistry

Working Paper

Revisit on the assignment of electronic spectra of C11H9 +isomers

Junfeng Li, Ningning Li

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-6z0xv

Theoretical and Computational Chemistry

Working Paper

Origins of Offset-Stacking in Porous Frameworks

Montgomery Gray, John Herbert

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-3d8l4

Physical Chemistry

Working Paper

Why the Reaction Order of a Bimolecular Reaction Should be 2.33 Instead of 2?

Jixin Chen

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-fdt7c-v5

Materials Chemistry

Working Paper

Post-Hydration Crosslinking of Ion Exchange Membranes to Control Water Content

Adam Barnett, John Karnes, Auston Clemens, James Oakdale, Valeria Molinero

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-vk3zn

Chemical Engineering and Industrial Chemistry

Review

High Pressure Homogenization – An Update on its Usage and Understanding

Pavan Inguva, Silvia Grasselli, Paul W.S. Heng

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-x2cml

Theoretical and Computational Chemistry

Working Paper

Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

Miquel Huix-Rotllant, Karno Schwinn, Vladimir Pomogaev, Maryam Farmani, Nicolas Ferre, Seunghoon Lee, Cheol Ho Choi

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-g2jf3

Theoretical and Computational Chemistry

Working Paper

Study on the dissolution mechanism of cellulose in ionic liquids with coarse-grained force field

Junfeng Li, Ningning Li

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-3qwlb

Catalysis

Working Paper

Nitrate electrochemical reduction to ammonia on Cu2O catalysts

Dimitra Anastasiadou, Yvette van Beek, Wei Chen, Tim Wissink, Alexander Parastaev, Emiel Hensen, Marta Costa Figueiredo

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-w6vr8

Organometallic Chemistry

Working Paper

Fluorescent Organometallic Dyads and Triads: Establishing spatial Relationships

Herbert Plenio, Yoshinao Shinozaki, Stepan Popov

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-9vlxl-v2

Theoretical and Computational Chemistry

Working Paper

Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps

Maria H. Rasmussen, Diana S. Christensen, Jan H. Jensen

Posted

Dec 01, 2022

10.26434/chemrxiv-2022-gnq3w-v2

Organic Chemistry

Working Paper

Rapid Planning and Analysis of High-Throughput Experiment Arrays for Reaction Discovery

Babak Mahjour, Rui Zhang, Yuning Shen, Andrew McGrath, Ruheng Zhao, Osama G. Mohamed, Yingfu Lin, Zirong Zhang, James L. Douthwaite, Ashootosh Tripathi, Tim Cernak

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-hcnng

Catalysis

Working Paper

FeNC Oxygen Reduction Electrocatalyst with High Utilisation Penta-coordinated sites

Jesus Barrio, Angus Pedersen, Saurav Ch. Sarma, Alexander Bagger, Mengjun Gong, Silvia Favero, Chang-Xin Zhao, Ricardo Garcia-Serres, Alain You Li, Qiang Zhang, Frédéric Jaouen, Frédéric Maillard, Anthony Kucernak, Ifan E. L. Stephens, Magda Titirici

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-8bt8r

Polymer Science

Working Paper

Effect of Polymer Composition and Morphology on Mechanochemical Activation in Nanostructured Triblock Copolymers

Zijian Huo, Swati Arora, Victoria Kong, Brandon Myrga, Antonia Statt, Jennifer Laaser

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-65z24

Catalysis

Working Paper

Breaking bonds and breaking rules: [(iPr3P)Ni]5H4 as the key intermediate in cooperative C-H activation and carbon atom abstraction from alkenes and catalytic stereospecific dimerization of norbornene

Junyang Liu, Manar Shoshani, Kethya Sum, Samuel Johnson

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-2r6d5

Analytical Chemistry

Working Paper

Wood from Angiosperms and Gymnosperms Shows Distinctive Lignin Peaks in Direct Analysis in Real Time (DART) Mass Spectra

Robert Cody, Edgard Espinoza, Erin Price, Pamela McClure

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-q73fp-v2

Theoretical and Computational Chemistry

Working Paper

Convergence in Determining Enzyme Functional Descriptors across Kemp Eliminase Variants

Yaoyukun Jiang, Sebastian L. Stull, Qianzhen Shao, Zhongyue Yang

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-8ts07-v2

Theoretical and Computational Chemistry

Working Paper

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

Anupam Ojha, Saumya Thakur, Surl-Hee Ahn, Rommie Amaro

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-k6dr2-v3

Organic Chemistry

Working Paper

Nitrogen atom insertion into indenes to access isoquinolines

Patrick Finkelstein, Julia Reisenbauer, Ori Green, Bence Botlik, Andri Florin, Bill Morandi

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-cgcdk

Materials Chemistry

Working Paper

CO and CO2 Adsorption Mechanism in Fe(pz)[Pt(CN)4] Probed by Neutron Scattering and Density-Functional Theory Calculations

Ángel Fernández-Blanco, Lucía Piñeiro-López, Mónica Jiménez-Ruiz, José Antonio Real, José Sanchez Costa, Roberta Poloni, Alberto Rodriguez Velamazan

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-bpfzl

Theoretical and Computational Chemistry

Working Paper

Accelerated Entropic Path Sampling Elucidates Entropic Effects in Mediating the Ambimodal Selectivity of NgnD-Catalyzed Diels–Alder Reaction

Wook Shin, Xinchun Ran, Xin Wang, Zhongyue Yang

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-lcfbq

Biological and Medicinal Chemistry

Working Paper

To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough

Mary Pitman, David Hahn, Gary Tresadern, David Mobley

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-fldz0

Analytical Chemistry

Review

Basic principle of soft ionization mass spectrometry and development of ion source

jiehong luo

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-7sx1d-v3

Organic Chemistry

Working Paper

Fast, Low cost, and facile phenothiazine radical based photoinduced sensors for rapid detection of chloroform and chlorinated solvents in liquid and gas phases†

MOHAMED MAGDY HASSAN DESOKY

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-htgms

Polymer Science

Working Paper

Electrochemically Triggered Hole-catalytic Reaction at a Polymer Chain

Rumi Izumiya, Mahito Atobe, Naoki Shida

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-324ps

Biological and Medicinal Chemistry

Working Paper

Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir (Xocova) Compared with Its Initial Screening Hit

Chiduru Watanabe, Shigenori Tanaka, Yoshio Okiyama, Hitomi Yuki, Tatsuya Ohyama, Kikuko Kamisaka, Daisuke Takaya, Kaori Fukuzawa, Teruki Honma

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-drwc0

Organic Chemistry

Working Paper

Copper-Catalyzed C(3+1) Copolymerization of Propargyl Carbonates and Aryldiazomethanes

Hao-Ze Su, Bin Wu, Jianbo Wang, Rong Zhu

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-x0c5g

Materials Chemistry

Working Paper

Quest for a Rational Molecular Design of Alkyl–Distyrylbenzene Liquid by Substitution Pattern Modulation

Xiao Zheng, Kazuhiko Nagura, Tomohisa Takaya, Kenjiro Hashi, Takashi Nakanishi

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-2nc4q

Materials Chemistry

Working Paper

Fast Dynamic Synthesis of MIL-68(In) Thin Films in High Optical Quality for Optical Cavity Sensing

Bahram Hosseini Monjezi, Salih Okur, René Limbach, Abhinav Chandresh, Kaushik Sen, Tawheed Hashem, Matthias Schwotzer, Lothar Wondraczek, Christof Wöll, Alexander Knebel

Posted

Dec 02, 2022

10.26434/chemrxiv-2022-7kxlh

Biological and Medicinal Chemistry

Working Paper

Light-controlled cell-free protein synthesis using phosphorothioate-caged antisense oligonucleotides

Denis Hartmann, Michael Booth

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-1lqc8

Theoretical and Computational Chemistry

Working Paper

Direct Force Constants for Spectroscopic Analysis from Quantum Mechanical Information: SmartField Force Field

emanuele falbo

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-dwk5l

Chemical Engineering and Industrial Chemistry

Working Paper

Non aqueous Li-mediated nitrogen reduction: Taking control of potentials

Romain Tort, Olivia Westhead, Matthew Spry, Bethan J. V. Davies, Mary P. Ryan, Maria-Magdalena Titirici, Ifan E. L. Stephens

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-v2k12

Physical Chemistry

Working Paper

Electric Field Induced Release of Guest Molecules from Clathrate Hydrates and Its Consequences for Electrochemical CO2 Conversion

Mengjie Lyu, Ziyue Li, Maxime Bossche, Hannes Jónsson, Christoph Rose-petruck

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-8zlg4-v3

Inorganic Chemistry

Working Paper

Identifying the Marcus dimension of electron transfer from ab initio calculations

Adam Šrut, Benjamin J. Lear, Vera Krewald

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-253hc-v2

Organic Chemistry

Working Paper

Definition and exploration of realistic chemical spaces using the connectivity and cyclic features of ChEMBL and ZINC.

Thomas Cauchy, Jules Leguy, Benoit Da Mota

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-2b41l

Catalysis

Working Paper

Native amides as Enabling Vehicles for Forging sp3–sp3 Architectures via Interrupted Deaminative Ni-catalyzed Chain-Walking

Jesus Rodrigalvarez, Hao Wang, Ruben Martin

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-dc220

Analytical Chemistry

Working Paper

Unravelling Information-Rich Chemical Synthesis Experiments with Computational Metabolomics: Identification of Reactivity Patterns for Baldwin and Whitehead “Manzamine Alkaloids” Biosynthesis Scenario

Axel Leblond, Alexandre Nguyen, Charlotte Alcover, Jean-François Gallard, Delphine Joseph, Erwan Poupon, Mehdi Beniddir

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-nk2cs

Inorganic Chemistry

Working Paper

Mechanistic Comparisons of bpy and phen Ligand Backbones in Cr-Mediated Co-Electrocatalytic CO2 Reduction

Amelia Reid, Megan Moberg, Connor Koellner, Juan Moreno, Shelby Hooe, Kira Baugh, Diane Dickie, Charles Machan

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-jc6lz

Catalysis

Working Paper

Acyl Azolium-Photoredox Enabled Synthesis of -Keto Sulfides

Karl Scheidt, Michael Rourke, Charles Wang, Cullen Schull

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-94ct5

Materials Chemistry

Working Paper

Data-driven discovery of organic electronic materials enabled by hybrid top-down/bottom-up design

J. Terence Blaskovits, Ruben Laplaza, Sergi Vela, Clémence Corminboeuf

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-88t32

Theoretical and Computational Chemistry

Working Paper

libkrylov, a Modular Open-Source Software Library for Extremely Large On-the-Fly Matrix Computations

Dmitrij Rappoport, Samuel Bekoe, Luke Nambi Mohanam, Scott Le, Naje' George, Filipp Furche

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-hprn7-v2

Catalysis

Working Paper

Catalytic disproportionation via carbonate redox tags – a unified strategy for mild hydrogenolysis and oxidations of C–O bonds

Georgios Toupalas, Loélie Ribadeau-Dumas, Bill Morandi

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-52z0l

Nanoscience

Working Paper

Electronic structure of colloidal 2H-MoS2 mono- and bilayers determined by spectroelectrochemistry

Kai Wurst, Onno Strolka, Jannika Lauth, Marcus Scheele

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-1hc2j

Theoretical and Computational Chemistry

Working Paper

Mechanochemical interconversion reactions of halogen-bonded cocrystals inspired by theoretical calculations

Lavanya Kumar, Katarina Leko, Vinko Nemec, Damian Trzybiński, Nikola Bregović, Dominik Cinčić, Mihails Arhangelskis

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-c8dbz

Organic Chemistry

Working Paper

Ring strain release and pseudo anti-aromaticities control photochemical reactivities in photoclick reactions of solvated cyclopropenones

Daniel Adrion, Waruni Karunaratne, Steven Lopez

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-14tkm

Materials Chemistry

Working Paper

Self-Adapting Graphitic C6N6-Based Copper Single-Atom Catalyst for Smart Biosensors

Qing Hong, Hong Yang, Yanfeng Fang, Wang Li, Caixia Zhu, Zhuang Wang, Sicheng Liang, Xuwen Cao, Zhixin Zhou, Yanfei Shen, Songqin Liu, Yuanjian Zhang

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-vbqkb-v2

Organic Chemistry

Working Paper

Strained Porphyrin Tape-Cycloparaphenylene Hybrid Nanorings

Wojciech Stawski, Jeff Van Raden, Patrick Connor, Peter Horton, Simon Coles, Harry Anderson

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-c4dht

Theoretical and Computational Chemistry

Working Paper

pH-Dependent Conformational Switch Impacts Stability of the PsbS Dimer

Maria Gabriella Chiariello, Fabian Grünewald, Rubi Zarmiento-Garcia, Siewert-Jan Marrink

Posted

Dec 05, 2022

10.26434/chemrxiv-2022-7zgw4

Physical Chemistry

Working Paper

Global potential energy surface and dynamics for the OH + CH3OH reaction

Joaquin Espinosa-Garcia, Cipriano Rangel

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-zj8hx

Polymer Science

Working Paper

Carboxymethyl Cellulose-Zinc Alginate Hydrogels as Antibacterial Wound Dressings

Zahed Kochai, Burcu Orhan, Cansu Vatansever, Hakan Kaygusuz

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-458tf

Inorganic Chemistry

Working Paper

Evidence for Ligand- and Metal-Centered Reduction in Polypyridyl Dicarboxylate Complexes of Ru(II) and U(VI)

Emily Mikeska, Gabriel Benitez, Kaihua Zhang, Allen Oliver, Marco Caricato, Chelsea Comadoll, James Blakemore

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-jbc9n

Physical Chemistry

Working Paper

Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer

Tetsuo Katayama, Tae-Kyu Choi, Dmitry Khakhulin, Asmus Dohn, Christopher Milne, György Vankó, Zoltán Németh, Frederico Lima, Jakub Szlachetko, Tokushi Sato, Shunsuke Nozawa, Shin-ichi Adachi, Makina Yabashi, Thomas Penfold, Wojciech Gawelda, Gianluca Levi

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-pc01c

Physical Chemistry

Working Paper

Effect of water deuteration on protein electron transfer

Setare Sarhangi, Dmitry Matyushov

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-j9m5v

Theoretical and Computational Chemistry

Working Paper

Algorithm for Analytic Nuclear Energy Gradients of State Averaged DMRG-CASSCF Theory with Newly Derived Coupled-Perturbed Equations

Tsubasa Iino, Toru Shiozaki, Takeshi Yanai

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-zm9hv-v2

Theoretical and Computational Chemistry

Working Paper

Automated handling of complex chemical structures in Z-matrix coordinates - the chemcoord library

Oskar Weser, Björn Hein-Janke, Ricardo Mata

Posted

Dec 06, 2022

10.26434/chemrxiv-2021-39n35-v3

Biological and Medicinal Chemistry

Working Paper

Revealing the evolution towards complex N-glycan specificities of human H1 influenza A viruses.

Angeles Canales, Javier Sastre, Jose M Orduña, Javier Pérez-Castells, Gema Domínguez, Roosmarijn van der Woude, Francisco Javier Cañada, Corwin M Nycholat, James C Paulson, Geert-Jan Boons, Jesús Jiménez-Barbero, Robert Paul de Vries

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-0lbq4

Inorganic Chemistry

Working Paper

Trithiolato-Bridged Dinuclear Ruthenium(II)-Arene Conjugates Tethered with Lipophilic Units: Synthesis and Antiparasitic Activity

Oksana Desiatkina, Nicoleta Anghel, Ghalia Boubaker, Yosra Amdouni, Andrew Hemphill, julien Furrer, Emilia Paunescu

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-6ksq3

Materials Chemistry

Working Paper

Adsorption of Carbamazepine in All-Silica Zeolites Studied with Density Functional Theory Calculations

Michael Fischer

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-63ms2-v3

Theoretical and Computational Chemistry

Working Paper

Visualizing the residue interaction landscape of proteins by temporal network embedding

Leon Franke, Christine Peter

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-31q81

Theoretical and Computational Chemistry

Working Paper

Glolloc: Mixture of Global and Local Experts for Molecular Activity Prediction

Héléna Alexandra Gaspar, Matthew Seddon

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-5ck0s

Analytical Chemistry

Working Paper

Cortical Bone under an Ultrahigh Magnetic Field: Relaxation, Spectroscopy and Micron-resolution Imaging

Tian He, Zhenfeng Pang, Yu Yin, Huadong Xue, Yichuan Pang, Haixin Song, Jianhua Li, Ruiliang Bai, An Qin, Xueqian Kong

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-vfp1l

Biological and Medicinal Chemistry

Working Paper

Shaping Membrane Interfaces in Lipid Vesicles Mimicking the Cytoplasmic Leaflet of Myelin through Variation of Cholesterol and Myelin Basic Protein Contents

Dariush Hinderberger, Jennica Träger, Annette Meister, Gerd Hause, George Harauz

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-xw9f3

Materials Chemistry

Working Paper

Giant Redox Entropy in the Intercalation Chemistry of MOF Nanocrystals with Confined Pores

Jiawei Huang, Checkers Marshall, Kasinath Ojha, Meikun Shen, Stephen Golledge, Kentaro Kadota, Jacob McKenzie, Kevin Fabrizio, James Mitchell, Faiqa Khaliq, Carl Brozek

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-0rvh2

Theoretical and Computational Chemistry

Working Paper

Origin Invariant Molecular Orbital Decomposition of Optical Rotation

Ty Balduf, Marco Caricato

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-dkzh5-v2

Catalysis

Working Paper

Detailed Insights into Lignin Stabilization and Carbohydrate Nature in H-transfer RCF: On the Role of Solvent Fractionation of Lignin Oil in Structural Profiling

Raul Rinken, Dean Posthuma, Roberto Rinaldi

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-1zl87-v3

Nanoscience

Working Paper

Facet-Enhanced Dielectric Sensitivity in Plasmonic Metal Oxide Nanocubes

Benjamin Roman, Sofia Shubert-Zuleta, Grant Shim, Victoria Kyveryga, Mohamed Faris, Delia Milliron

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-6pw5g

Organic Chemistry

Working Paper

The Topology of Molecules with Twelve Fused Phenyl Rings ([12]Circulenes): Rings, Infinitenes, and Möbius Infinitenes

Steven Bachrach

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-nd0bs

Physical Chemistry

Working Paper

On the limitations of thermal atomic layer deposition of InN using ammonia

Karl Rönnby, Henrik Pedersen, Lars Ojamäe

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-s9dvr

Physical Chemistry

Working Paper

One- and two- electron reductions in miniSOG and their implication in catalysis

Oksana Azpitarte, Ane Zudaire, Xabier Lopez, Luca Salassa, Elena Formoso, Elixabete Rezabal

Posted

Dec 06, 2022

10.26434/chemrxiv-2022-tbq57

Materials Chemistry

Working Paper

Molecular geometry and TADF photophysics: the strange case of DMAC-py-TRZ

Ettore Crovini, Rama Dhali, Dianming Sun, Tomas Matulaitis, Thomas Comerford, Alexandra Slawin, Cristina Sissa, Francesco Azzolin, Francesco Di Maiolo, Anna Painelli, Eli Zysman-Colman

Posted

Dec 07, 2022

10.26434/chemrxiv-2022-z8sll

Materials Chemistry

Working Paper

Topologically Engineering of π-Conjugated Macrocycles: Tunable Emissions and Photochemical Reactions

Yi Liu, Yang Feng, Peng Lei, Xindong Liu, Xiaoqing Liu, Siqi Zhang, Bin Tu, Chen Chen, Qing-Dao Zeng, Lei Wang

Posted

Dec 07, 2022

10.26434/chemrxiv-2022-qn64t

Materials Science

Working Paper

Efficient radioactive gas detection by porous metal-organic framework scintillating nanocrystals.

Matteo Orfano, Jacopo Perego, Francesca Cova, Charl Bezuidenhout, Sergio Piva, Christophe Dujardin, Benoit Sabot, Sylvier Pierre, Pavlo Mai, Christophe Daniel, Silvia Bracco, Anna Vedda, Angiolina Comotti, Angelo Monguzzi

Posted

Dec 07, 2022

10.26434/chemrxiv-2022-9vglj

Analytical Chemistry

Working Paper

Pharmaceuticals account for a significant proportion of the extractable organic fluorine in municipal wastewater treatment plant sludge

Kyra Spaan, Fredric Seilitz, Merle Plassmann, Cynthia de Wit, Jonathan Benskin

Posted

Dec 07, 2022

10.26434/chemrxiv-2022-mjf7s

Analytical Chemistry

Working Paper

Metabolomics Spatial Survey of Modern Stromatolites from South Africa and Characterization of Ibhayipeptolides

George Neuhaus, Allegra Aron, Eric Isemonger, Daniel Petras, Samantha Waterworth, Emily Gentry, Xavier Siwe Noundou, Jarmo-Charles Kalinski, Alexandros Polyzois, Julius Habiyaremye, Jason Kwan, Rosemary Dorrington, Pieter Dorrestein, Kerry McPhail

Posted

Dec 07, 2022

10.26434/chemrxiv-2022-1vr86

Theoretical and Computational Chemistry

Working Paper

Implementation of Real-Time TDDFT for Periodic Systems in the Open-Source PySCF Software Package

Kota Hanasaki, Zulfikhar Ali, Min Choi, Mauro Del Ben, Bryan Wong

Posted

Dec 07, 2022

10.26434/chemrxiv-2022-575bs

Theoretical and Computational Chemistry

Working Paper

A Quantum-Mechanical Approach to Predicting Carcinogenic Potency of N-nitrosamine Impurities in Pharmaceuticals

Jakub Kostal, Adelina Voutchkova-Kostal

Posted

Dec 07, 2022

10.26434/chemrxiv-2022-hnzwn

Catalysis

Working Paper

High entropy alloy nanoparticle formation at low temperatures

Rebecca Pittkowski, Christian M. Clausen, Qinyi Chen, Dragos Stoian, Wouter van Beek, Jan Bucher, Rahel L. Welten, Nicolas Schlegel, Jette K. Mathiesen, Tobias M. Nielsen, Asger W. Rosenkranz, Espen D. Bøjesen, Jan Rossmeisl, Kirsten M. Ø. Jensen, Matthias Arenz

Posted

Dec 07, 2022

10.26434/chemrxiv-2022-khw4t

Nanoscience

Working Paper

Theoretical Studies of Silver Clusters

Jennifer Yukna, Lichang Wang

Posted

Dec 07, 2022

10.26434/chemrxiv-2022-qxd4p

Physical Chemistry

Working Paper

Neural Network Based ∆-Machine learning approach efficiently brings the DFT potential energy surface to the CCSD(T) quality: a case for the OH + CH3OH reaction

Kaisheng Song, Jun Li

Posted

Dec 07, 2022

10.26434/chemrxiv-2022-0lnsj-v2

Theoretical and Computational Chemistry

Review

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

Arkajit Mandal, Michael Taylor, Braden Weight, Eric Koessler, Xinyang Li, Pengfei Huo

Posted

Dec 07, 2022

10.26434/chemrxiv-2022-g9lr7

Catalysis

Working Paper

Benchtop 19F nuclear magnetic resonance (NMR) spectroscopy provides mechanistic insight into the Biginelli condensation towards the chemical synthesis of novel trifluorinated dihydro- and tetrahydropyrimidinones as antiproliferative agents

Rosie Chen, Pratyush Singh, Sarah Su, Selin Kocalar, Xina Wang, Neha Mandava, Srishti Venkatesan, Adrienne Ferguson, Aishi Rao, Emma Le, Casey Rojas, Edward Njoo

Posted

Dec 07, 2022

10.26434/chemrxiv-2022-1371g-v2

Materials Chemistry

Working Paper

Aromaticity-driven singlet-triplet inversions

J. Terence Blaskovits, Marc H. Garner, Clemence Corminboeuf

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-ghmvg

Materials Chemistry

Working Paper

Boron-Based Chromophores As Effective Moieties In Optoelectronic Devices

Pelin Ulukan, Antonio Monari, Saron Catak

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-ljwdt

Inorganic Chemistry

Working Paper

Organotitanium Complexes Supported by a Dianionic Pentadentate Ligand

Warren Piers, Daniel Beh, Alejandro Cuellar De Lucio, Iker del Rosal, Laurent Maron, Denis Spasyuk, Benjamin Gelfand, Jian-Bin Li

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-c6s6g

Inorganic Chemistry

Working Paper

Copper reductase activity and free radical chemistry by cataract-associated human lens γ-crystallins

Giovanni Palomino-Vizcaino, Jose A. Domínguez-Calva, Nils Schuth, Eduardo Martínez-Jurado, Oscar Rodríguez-Meza, Eugene Serebryany, Jonathan A. King, Thomas Kroll, Miguel Costas, Liliana Quintanar

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-3k5d5

Theoretical and Computational Chemistry

Working Paper

Central role of entropy in thermodynamics

Mohsen Farshad

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-p3w88

Theoretical and Computational Chemistry

Working Paper

Degrees of freedom and emergent of force

Mohsen Farshad

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-zzd8t

Materials Science

Working Paper

Understanding How Metal-Ligand Coordination Enables Solvent Free Ionic Conductivity in PDMS

Xinyue Zhang, Jinyue Dai, Max Tepermeister, Jingjie Yeo, Meredith Silberstein

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-zm0kr

Theoretical and Computational Chemistry

Working Paper

Why does that molecule smell?

Aditi Seshadri, Heta A. Gandhi, Geemi P. Wellawatte, Andrew D. White

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-vs838

Analytical Chemistry

Working Paper

Interpretable machine learning on metabolomics data reveals biomarkers for Parkinson’s disease

J. Diana Zhang, Chonghua Xue, Vijaya B. Kolachalama, William A. Donald

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-r7gjb

Materials Science

Working Paper

Paper Powered Pharmaceutical Manufacturing

Josselyn Mata Calidonio, Jose Gomez-Marquez, Kimberly Hamad-Schifferli

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-81lj6

Catalysis

Working Paper

CO2 methanation with high-loading mesoporous Ni/SiO2 catalysts: toward high specific activity and new mechanistic insights

Yingrui Zhao, Valentina Girelli, Ovidiu Ersen, Damien Debecker

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-mlnc8

Chemical Engineering and Industrial Chemistry

Working Paper

A Detailed Chemical Kinetic Model for the Destruction of Per- and Polyfluoroalkyl Substances (PFAS): Pyrolysis and Incineration of Short-Chain Perfluorinated Carboxylic and Sulfonic Acids

Milad Narimani, Yasir Khan, Gabriel da Silva

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-z9vq6

Theoretical and Computational Chemistry

Working Paper

Reducing Exact Two-Component Theory for NMR Couplings to a One-Component Approach: Efficiency and Accuracy

Yannick J. Franzke

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-n0mjp

Theoretical and Computational Chemistry

Working Paper

Hydrophobic nanoconfinement enhances CO2 conversion to H2CO3

Nabankur Dasgupta, Tuan Ho, Susan Rempe, Yifeng Wang

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-hbxg5

Energy

Working Paper

A 5V-class Cobalt-free Battery Cathode with High Loading Enabled by Dry Coating

Weiliang Yao, Mehdi Chouchane, Weikang Li, Shuang Bai, Zhao Liu, Letian Li, Alexander X. Chen, Baharak Sayahpour, Ryosuke Shimizu, Ganesh Raghavendran, Yu-Ting Chen, Darren H.S. Tan, Bhagath Sreenarayanan, Crystal K. Waters, Allison Sichler, Benjamin Gould, Dennis J. Kountz, Darren J. Lipomi, Minghao Zhang, Ying Shirley Meng

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-nssm2

Chemical Engineering and Industrial Chemistry

Working Paper

Uncertainty-calibrated deep learning for rapid identification of reaction mechanisms

Yan Liu, Yiming Mo, Youwei Cheng

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-gg647

Materials Science

Working Paper

Selective isolation of mono to quad layered 2D materials via sonication-based solution engineering

Tatsuya Nakamoto, Keigo Matsuyama, Takeshi Yoshimura, Norifumi Fujimura, Daisuke Kiriya

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-lgp8l

Catalysis

Working Paper

1,3-Difunctionalization of Vinyl Diazo Esters Enabled by a Cobalt Catalyzed C-H Activation/Carbene Migratory Insertion: A One Pot Domino Approach in a Three Component Coupling

Nandkishor Prakash Khot, Nitish Kumar Deo, Manmohan Kapur

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-1n6r9

Physical Chemistry

Working Paper

Experimental and computational investigation of benperidol and droperidol solid solutions in different crystal structures

Kristaps Saršūns, Agris Bērziņš

Posted

Dec 08, 2022

10.26434/chemrxiv-2022-hj8k0-v2

Earth, Space, and Environmental Chemistry

Working Paper

Soot and charcoal as reservoirs of extracellular DNA

Stanislav Jelavic, Lisbeth Garbrecht Thygesen, Valerie Magnin, Nathaniel Findling, Sascha Müller, Viktoriia Meklesh, Karina Krarup Sand

Posted

Dec 08, 2022

10.26434/chemrxiv-2021-9pz8c-v5

Biological and Medicinal Chemistry

Working Paper

Differential contributions of distinct free radical peroxidation mechanisms to the induction of ferroptosis

Quynh Do, Rutan Zhang, Gavin Hooper, Libin Xu

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-2s60l

Biological and Medicinal Chemistry

Working Paper

Lipid linked nucleoside triphosphates for enzymatic synthesis of hydrophobic oligonucleotides with enhanced membrane anchoring efficiency

David Kodr, Erika Kuzmova, Radek Pohl, Tomas Kraus, Michal Hocek

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-nqqdn

Theoretical and Computational Chemistry

Working Paper

Assigning 1H Chemical Shifts in Paramagnetic Mono and Bimetallic Surface Sites using DFT: a Case Study on the Union Carbide Polymerization Catalyst

Anna Giorgia Nobile, David Trummer, Zachariah J. Berkson, Michael Wörle, Christophe Copéret, Pierre-Adrien Payard

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-k5zdt

Materials Science

Working Paper

Unexpected quasi-axial conformer in thermally activated delayed fluorescence DMAC-TRZ. Demonstrating how to turn green OLEDs into blue.

Kleitos Stavrou, Larissa Gomes Franca, Tobias Böhmer, Luka Duben, Christel Marian, Andrew Monkman

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-nmg78

Organic Chemistry

Working Paper

Dimerization/elimination of β-styrylmalonates under action of TiCl4

Denis Borisov, Grigory Chermashentsev, Konstantin Potapov, Roman Novikov, Yury Tomilov

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-j6lxx

Catalysis

Working Paper

Enantioselective diversification of alkene radical anions

Bin Zhang, Min Jiang, Zhi-Han Zhang, Ke Zhao, Wen-Yuan Qu, Wen-Jing Xiao, Jia-Rong Chen

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-qkd7j

Organometallic Chemistry

Working Paper

Antitumor Activity and Reductive Stress by Platinum(II) N-Heterocyclic Carbenes based on Guanosine

Maria Inês P.S. Leitão, Maria Turos-Cabal, Ana Maria Sanchez-Sanchez, Clara Gomes, vanesa martin fernandez, Federico Herrera, Ana Petronilho

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-k8c22

Nanoscience

Working Paper

Deep Reactive Ion Etching of Cylindrical Nanopores in Silicon for Photonic Crystals

Melissa J Goodwin, Cornelis A M Harteveld, Meint J de Boer, Willem L Vos

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-n3kvl

Theoretical and Computational Chemistry

Review

A Perspective on Explanations of Molecular Prediction Models

Geemi P. Wellawatte, Heta A. Gandhi, Aditi Seshadri, Andrew D. White

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-qfv02

Materials Chemistry

Working Paper

A Comparison of Key Features in Melting Point Prediction Models for Quinones and Hydroquinones

Devi Ganapathi, Wunmi Akinlemibola, Antonio Baclig, Emily Penn, William Chueh

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-kq456

Organic Chemistry

Working Paper

A machine learning approach to model interaction effects: development and application to alcohol deoxyfluorination

Andrzej Zuranski, Shivaani Gandhi, Abigail Doyle

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-k6wft

Materials Science

Working Paper

Inkjet Printing of All Aqueous Inks to Flexible Microcapacitors for High-Energy Storage

Junjin Che, Cécile Zakri, Maxime Bronchy, Isabelle Ly, Wilfrid Neri, Philippe Poulin, Jinkai Yuan

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-3nvmg

Materials Chemistry

Working Paper

Computational Material Database of Free-Standing 2D Perovskites

Jack Yang, Sean Li

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-7wqj3

Theoretical and Computational Chemistry

Working Paper

Using physical property surrogate models to perform multi-fidelity global optimization of force field parameters

Owen Madin, Michael Shirts

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-7bmzv-v2

Organic Chemistry

Working Paper

Photocatalytic Cross-Pinacol Coupling

Shintaro Okumura, Teruki Takahashi, Kaoru Torii, Yasuhiro Uozumi

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-jpx09

Biological and Medicinal Chemistry

Working Paper

Scaffold Remodelling of Diazaspirotricycles Enables Synthesis of Diverse sp3-Rich Compounds With Distinct Phenotypic Effects

Ephraim Okolo, Axel Pahl, Sonja Sievers, Christopher Pask, Adam Nelson, Stephen Marsden

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-d7kn9

Physical Chemistry

Working Paper

Optical tactile sensor using scattering inside sol–gel-derived flexible macroporous monoliths

Gen Hayase

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-r5kct-v4

Organic Chemistry

Working Paper

Enantioselective molecular recognition in a flexible self-folding cavitand

Rubén Álvarez-Yebra, Ricard López-Coll, Pere Galán-Masferrer, Agustí Lledó

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-tpf8w-v2

Analytical Chemistry

Working Paper

Marine biogenic emissions of benzene and toluene and their contribution to secondary organic aerosols over the polar oceans

Charel Wohl, Qinyi Li, Carlos A. Cuevas, Rafael P. Fernandez, Mingxi Yang, Alfonso Saiz-Lopez, Rafel Simó

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-27rp2

Inorganic Chemistry

Working Paper

Structurally Simple Osmium(II) Polypyridyl Complexes as Photosensitizers for Photodynamic Therapy in the Near Infrared

Asma Mani, Tao Feng, Albert Gandioso, Robin Vinck, Anna Notaro, Pierre Burckel, Bruno Saubaméa, Olivier Blacque, Kevin Cariou, Jamel-Eddine Belgaied, Hui Chao, Gilles Gasser

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-8gxvj

Materials Chemistry

Working Paper

Efficient circularly polarized electroluminescence from achiral luminescent materials

Letian Xu, Hao Liu, Xiaoluo Peng, Pingchuan Shen, Ben Zhong Tang, Zujin Zhao

Posted

Dec 09, 2022

10.26434/chemrxiv-2022-s8nnj

Physical Chemistry

Working Paper

New ionic liquids constructed on complexation of Aluminum chloride anhydrous and Chloroacetamide

Bassam Hasan, Taghried Salman

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-nhnk6

Energy

Working Paper

Automated electrolyte formulation and coin cell assembly for high-throughput lithium-ion battery research

Jackie T. Yik, Leiting Zhang, Jens Sjölund, Xu Hou, Per H. Svensson, Kristina Edström, Erik J. Berg

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-bstn2

Polymer Science

Working Paper

Tightly-Twisted One-Handed Helical Tubular Ladder Polymers with π-Electron-Rich Cylindrical Helical Cavities for Chromatographic Enantioseparation

Wei Zheng, Kosuke Oki, Ranajit Saha, Yuh Hijikata, Eiji Yashima, Tomoyuki Ikai

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-2qnp0

Catalysis

Working Paper

Structure, mutagenesis and QM:MM modelling of 3-ketosteroid Δ1-dehydrogenase from Sterolibacterium denitrificans – the role of new putative membrane-associated domain and proton-relay system in catalysis

Patrycja Wójcik, Michał Glanowski, Beata Mrugała, Magdalena Procner, Olga Zastawny, Monika Flejszar, Katarzyna Kurpiewska, Ewa Niedziałkowska, Wladek Minor, Maria Oszajca, Andrzej Bojarski, Agnieszka M. Wojtkiewicz, Maciej Szaleniec

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-b4tsf-v2

Biological and Medicinal Chemistry

Working Paper

The μ opioid receptor crystal structure with BU72 is a covalent adduct

Thomas A. Munro

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-gbrqh-v4

Theoretical and Computational Chemistry

Working Paper

Assessment of chemistry knowledge in large language models that generate code

Andrew D. White, Glen M. Hocky, Heta A. Gandhi, Mehrad Ansari, Sam Cox, Geemi P. Wellawatte, Subarna Sasmal, Ziyue Yang, Kangxin Liu, Yuvraj Singh, Willmor J. Peña Ccoa

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-3md3n-v2

Organic Chemistry

Working Paper

N-Metallocenyl Ynamides: Preparation, Reactivity and Synthesis of ansa[3]-Ferrocenylamides

Capucine Mahe, Olivier Blacque, Gilles Gasser, Vincent Gandon, Kevin Cariou

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-3fh1t-v3

Analytical Chemistry

Working Paper

AI-assisted reaction impurity prediction and inverse structure elucidation

Somesh Mohapatra, Daniel Griffin

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-20kq3

Physical Chemistry

Working Paper

Dynamic disorder, Strain and Sublimation of Crystalline Caged Hydrocarbons from First Principles

Petr Tous, Ctirad Cervinka

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-dcgh5

Catalysis

Working Paper

Constructing four-membered heterocycles by cycloisomerization

Ayami Osato, Takashi Fujihara, Hiroki Shigehisa

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-3pcgp

Catalysis

Working Paper

Water increases Faradaic selectivity of Li-mediated nitrogen reduction.

Matthew Spry, Olivia Westhead, Romain Tort, Benjamin Moss, Yu Katayama, Magda Titirici, Ifan Stephens, Alexander Bagger

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-rr818

Analytical Chemistry

Working Paper

The electrochemical response of electrode-attached redox oligo-nucleotides is governed by low activation energy electron transfer kinetics

Christophe Demaille, Nicolas Clément, Arnaud Chovin, Soo Hyeon Kim, Zhiyong Zheng

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-212hs

Earth, Space, and Environmental Chemistry

Working Paper

Intercomparison of six national empirical models for PM2.5 air pollution in the contiguous US

Matthew J. Bechle, Michelle L. Bell, Daniel L. Goldberg, Steve Hankey, Tianjun Lu, Albert A. Presto, Allen L. Robinson, Joel Schwartz, Liuhua Shi, Yang Zhang, Julian D. Marshall

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-57s56

Energy

Working Paper

A single-crystal copper (111) current collector for anode-free lithium batteries

Min-Ho Kim, Dong Yeon Kim, Yunqing Li, Jeongwoo Seo, Juyoung Kim, Myeong Seon Kim, Minhyeok Kim, Taewon Kim, Ukhyun Jung, Sang-Wook Park, Rodney Ruoff, Dong-Hwa Seo, Sunghwan Jin, Hyun-Wook Lee

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-18jdz

Materials Science

Working Paper

Direct CO2 Activation and Conversion to Ethanol via Reactive Oxygen Species

Alina Meindl, Mathias Senge

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-pq21j

Organic Chemistry

Working Paper

Facile Synthesis and Chiral Resolution of Expanded Helicenes with up to 35 cata-Fused Benzene Rings

Gui-Fei Huo, Toshiya M. Fukunaga, Xudong Hou, Yi Han, Wei Fan, Shaofei Wu, Hiroyuki Isobe, Jishan Wu

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-vzpv2

Energy

Working Paper

Near-infrared photon upconversion and solar synthesis using lead-free nanocrystals

Wenfei Liang, Chengming Nie, Jun Du, Yaoyao Han, Guohui Zhao, Fan Yang, Guijie Liang, Kaifeng Wu

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-1hnt6-v2

Nanoscience

Working Paper

Self-regulatory Enzyme-actuated Macroscale Patterning of ATP-loaded Nanoparticle

Ekta Shandilya, Subhabrata Maiti

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-z0fr7

Analytical Chemistry

Working Paper

Simultaneous Tracing of Protein Vicinal Dithiols in Live Cells Using an “Off-on” Fluorescent Probe

Tongxia Jin, Luling Wu, Ti Jia, Rongrong Zhao, Chusen Huang, Mengfang Tang, Weiping Zhu, Yufang Xu, Tony James, Xuhong Qian

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-24hdp

Polymer Science

Review

Editing of Polymer Backbones

Aleksandr Zhukhovitskiy, Rachael Ditzler, Andrew King, Sydney Towell, Maxim Ratushnyy

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-k7ftg

Materials Chemistry

Working Paper

A multiresponsive functional AIEgen for spatiotemporal pattern control and all-round information encryption

Xinyuan He, Jianyu Zhang, Xinyue Liu, Zhuwei Jin, Jacky W. Y. Lam, Ben Zhong Tang

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-j5skl

Organic Chemistry

Working Paper

Computational Study of the Effect of π-Congestion on the Singlet Biradical Character and Stacked Antiaromaticity in Acene Dimers

Yuta Makihara, Tomohiko Nishiuchi, Ryohei Kishi, Takashi Kubo

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-hzdjq

Inorganic Chemistry

Working Paper

Supramolecular chemistry of two new bis(1,2,3-triazolyl)pyridine macrocycles: metal complexation, self–assembly and anion binding

Arthur David, Rosemary Goodwin, Nicholas White

Posted

Dec 12, 2022

10.26434/chemrxiv-2022-r1txp

Materials Science

Review

Biochar for Shape Stabilized Phase-Change Materials

Amelia Carolina Sparavigna

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-4nthj

Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Zhaoxi Sun, Lei Zheng, Zuo-yuan Zhang, Yalong Cong, Jingjing Yang, Xiaohui Wang

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-qkwz5

Nanoscience

Working Paper

Modulating the lifetime of DNA motifs using visible light and small molecules

Laura Wimberger, Felix Rizzuto, Jonathon Beves

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-q2413-v2

Chemical Education

Working Paper

Click to learn, learn to click: Undergraduate Synthetic Organic Chemistry experiments

Alejandro Lopez-Ruiz, Mariano Ortega-Muñoz, Francisco Santoyo-Gonzalez, Alicia Megia-Fernandez

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-6x97c

Theoretical and Computational Chemistry

Working Paper

Exciton states of azobenzene aggregates: A first-principles study

Evgenii Titov, Alkit Beqiraj

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-lh6s3

Organic Chemistry

Working Paper

Benzothienoiodolium Cations Doubly Bonded to Anions via Halogen-Chalcogen and Halogen-Hydrogen Supramolecular Synthons

Irina Fedorova, Natalia Soldatova, Daniil Ivanov, Ksenia Nikiforova, Irina Aliyarova, Mekhman Yusubov, Peter Tolstoy, Rosa Gomila, Antonio Frontera, Vadim Kukushkin, Pavel Postnikov, Giuseppe Resnati

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-1fb3b

Inorganic Chemistry

Working Paper

Valence delocalization in ketenylidene bridged mixed-valence iron complexes

Majed Fataftah, Brandon Mercado, Patrick Holland

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-xhdf1

Theoretical and Computational Chemistry

Working Paper

Rapid Adsorption Enthalpy Surface Sampling (RAESS) to Characterize Nanoporous Materials

Emmanuel Ren, François-Xavier Coudert

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-mczh4-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Development of Adagrasib’s Commercial Manufacturing Route

David Snead, Yonghong Gan, Thomas Scattolin, Dinesh Paymode, Michal Achmatowicz, Duane Rudisill, Ephraim Vidal, Tawfik Gharbaoui, Phil Roberts, Jianbo Yang, Zhangbing Shi, Wei Liu, Joshua Bolger, Zhen Qiao, Cheng-yi Chen

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-9b3s1

Biological and Medicinal Chemistry

Working Paper

tinyIFD: A High-throughput Binding Pose Refinement Workflow Through Induced-fit Ligand Docking

Darren J. Hsu, Russell B. Davidson, Jens Glaser

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-7xq34

Catalysis

Working Paper

C—H Activation of Unbiased C(sp3)—H Bonds

Rubén Miguélez, Nina Semleit, Carlos Rodríguez-Arias, Pavel Mykhailiuk, José M. González, Gebhard Haberhauer, Pablo Barrio

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-9twlq-v4

Inorganic Chemistry

Working Paper

An aluminium imide as a transfer agent for the [NR]2- function via metathesis chemistry

Andreas Heilmann, Petra Vasko, Jamie Hicks, Jose Goicoechea, Simon Aldridge

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-q2zxh

Nanoscience

Working Paper

How to Quantify Electrons in Plasmonic Colloidal Metal Oxide Nanocrystals

Sofia Shubert-Zuleta, Bharat Tandon, Benjamin Roman, Xing Yee Gan, Delia Milliron

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-h010f

Theoretical and Computational Chemistry

Working Paper

Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities

Emilia P. Barros, Benjamin Ries, Candide Champion, Salomé R. Rieder, Sereina Riniker

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-sx77x

Theoretical and Computational Chemistry

Working Paper

Theoretical studies of the interaction between silver and lipids present in HepG2 cells

Pamela Ubaldo, Lichang Wang

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-d1qzf

Materials Science

Working Paper

Fully Wood-Based Transparent Plates with High Strength, Flame Self-Extinction, and Anisotropic Thermal Conduction

Shun Ishioka, Noriyuki Isobe, Takayuki Hirano, Nobuhiro Matoba, Shuji Fujisawa, Tsuguyuki Saito

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-41zwx

Inorganic Chemistry

Working Paper

Molecular engineering to tune functionality: the case of Cl substituted [Fe(terpy)2]2+

Mariann Papp, Tamás Keszthelyi, Andor Vancza, Éva G. Bajnóczi, Éva Kováts, Zoltán Németh, Csilla Bogdán, Gábor Bazsó, Tamás Rozgonyi, György Vankó

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-4645x

Catalysis

Working Paper

Oxy-reductive C-N bond formation via pulsed electrolysis

Yuxuan Zhang, Hasan Al-Mahayni, Pedro Aguiar, Daniel Chartrand, Morgan McKee, Ali Seifitokaldani, Nikolay Kornienko

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-07rlk

Organic Chemistry

Working Paper

Selective removal of sulfate from water by precipitation with a rigid bis-amidinium compound

Nikki Tzioumis, Duncan Cullen, Katrina Jolliffe, Nicholas White

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-9rppd

Catalysis

Working Paper

Enhancing Ru-Catalyzed Guerbet Reactivity for Biofuel Production from Ethanol

Alex M. Davies, Benjamin M. Farris, Corey R. J. Stephenson, Nathaniel K. Szymczak

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-9tjx4

Theoretical and Computational Chemistry

Working Paper

Relativistic coupled-cluster study of SrF for low-energy precision tests of fundamental physics

Kaushik Talukdar, Haimyapriya Buragohain, Malaya K. Nayak, Nayana Vaval, Sourav Pal

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-2hnf2

Analytical Chemistry

Review

CRISPR-based nucleic acid diagnostics for pathogens

Hao Yang, Yong Zhang, Xucong Teng, Hongwei Hou, Ruijie Deng, Jinghong Li

Posted

Dec 13, 2022

10.26434/chemrxiv-2022-sfrb3

Agriculture and Food Chemistry

Review

Sydnone imines as a new class of promising plant growth modulators and potential drought-protective phytoeffectors – a first experimental structure-activity-analysis overview

Maria Cherevatskaya, Ilia Cherepanov, Natalia Kalganova, Andrej Frolov, Tatiana Bilova, Ludger A. Wessjohann, Sergey Moiseev

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-fwvhj

Theoretical and Computational Chemistry

Working Paper

Hydrogen Evolution on FTO-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

Zisheng Zhang, Tsugunosuke Masubuchi, Philippe Sautet, Scott L. Anderson, Anastassia N. Alexandrova

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-ssh9n

Analytical Chemistry

Working Paper

Multimodal spectroscopy with chemometrics: Application to simulated forensic soil casework

Talia Newland, Kari Pitts, Simon Lewis

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-00bqj

Biological and Medicinal Chemistry

Working Paper

Synthesis, characterization, and in vivo evaluation of the anticancer activity of a series of 5- and 6-(halomethyl)-2,2'-bipyridine rhenium tricarbonyl complexes.

Sara Nasiri Sovari, Isabelle Kolly, Kevin Schindler, Ana Djuric, Tatjana Srdic-Rajic, Aurelien Crochet, Aleksandar Pavic, Fabio Zobi

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-xvsvg

Nanoscience

Working Paper

Regulation of the Liquid–liquid Phase-Separated Droplets of Biomacromolecules by Butterfly-Shaped Gold Nanomaterials

Tomohiro Nobeyama, Koji Takata, Megumi Mori, Tatsuya Murakami, Kentaro Shiraki

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-mr4tk

Polymer Science

Working Paper

Carbodiimide Ring-opening Metathesis Polymerization

J. Drake Johnson, Samuel Kaplan, Jozsef Toth, Zian Wang, Mitchell Maw, Sergei Sheiko, Aleksandr Zhukhovitskiy

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-md67l

Physical Chemistry

Working Paper

Cooperativity between sodium ions and water molecules facilitates lipid mobility in model cell membranes

Madhurima Chattopadhyay, Emilia Krok, Hanna Orlikowska-Rzeznik, Lukasz Piatkowski

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-1sq2c

Inorganic Chemistry

Working Paper

Dinitrogen Binding and Functionalization in Low-Coordinate Alkynyliron Complexes

Samuel Bhutto, Brandon Mercado, Patrick Holland

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-4k6tg

Polymer Science

Working Paper

Li+ Conduction in Glass-forming Single-ion Conducting Polymers with and without Ion Clusters Studied in the Impedance Frequency Regime

Jiacheng Liu, Jennifer Schaefer

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-mhlff

Materials Chemistry

Working Paper

Strategy facilitating the transfer of zirconium-oxide nanotubes onto zirconia-based ceramic implants

Swathi Naidu Vakamulla Raghu, Patrick Hartwich, Christian Pritzel, Manuela S Killian

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-npxws-v2

Organic Chemistry

Working Paper

Quick Assembly of 1-Alkylidenyl-tetrahydroisoquinolines via a Catellani Reaction/NBS-Mediated Cyclization Sequence and Synthetic Applications

Shihu Jia, Miao Bai, Siwei Zhou, Ruiqing Sheng, Hong-Gang Cheng, Qianghui Zhou

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-16j9z-v2

Materials Chemistry

Working Paper

Facile synthesis and selected characteristics of two-dimensional material composed of iron sulfide and magnesium-based hydroxide layers (tochilinite)

Yuri Mikhlin, Roman Borisov, Oleg Bayukov, Yuriy Knyazev, Sergey Zharkov, Sergey Vorobyev, Yevgeny Tomashevich, Maxim Likhatski, Anastasiya Ivaneeva, Anton Karacharov, Denis Karpov, Dmitriy Velikanov, Mikhail Rautskii, Dmitry Smolyakov, Anton Tarasov

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-f38js-v2

Analytical Chemistry

Working Paper

Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization

Jim Boelrijk, Bernd Ensing, Patrick Forré, Bob Pirok

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-rbq49-v2

Theoretical and Computational Chemistry

Working Paper

Ground truth explanation dataset for chemical property prediction on molecular graphs

Eugen Hruska, Liang Zhao, Fang Liu

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-96slq-v2

Biological and Medicinal Chemistry

Working Paper

Development of an improved reporter system for assessing the activity of programmable RNA regulators

Riley Sinnott, Yang Cao, Bryan Dickinson

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-6qv3b

Catalysis

Working Paper

Trapping hydrogen: Confined catalysis for improved hydrogen borrowing selectivity

Julio Terra, Jackson DeWolfe, Jesus Angel Valdez, Audrey Moores

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-24j10

Theoretical and Computational Chemistry

Working Paper

Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

Julia Brüggemann, Mario Wolter, Christoph Jacob

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-w4g7b-v2

Catalysis

Working Paper

Synthetic access to a framework-stabilized and fully sulfided analogue of an Anderson polyoxometalate that is catalytically competent for reduction reactions

Jiaxin Duan, Hafeera Shabbir, Zhihengyu Chen, Wentuan Bi, Qin Liu, Jingyi Sui, Luka Dordević, Samuel I. Stupp, Karena Chapman, Alex B. F. Martinson, Alice Li, Subhadip Goswami, Richard D. Schaller, Rachel Getman, Joseph T. Hupp

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-4rxz5-v2

Organic Chemistry

Working Paper

Experimental and Theoretical Elucidation of SPAAC Kinetics for Strained Alkyne-Containing Cycloparaphenylenes

Julia Fehr, Nathalie Myrthil, Anna Garrison, Tavis Price, Steven Lopez, Ramesh Jasti

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-j7hnd

Catalysis

Working Paper

The iron-catalysed Suzuki coupling of aryl chlorides

Benjamin Rowsell, Harry O'Brien, Johannes Krieger, Robin Bedford

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-15lfr

Physical Chemistry

Working Paper

Crystallographic Study of Solvates and Solvate Hydrates of an Antibacterial Furazidin

Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Agris Bērziņš

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-rb0xk-v2

Physical Chemistry

Working Paper

Satellite-transition double cross-polarization HETCOR under fast MAS

Ivan Hung, Zhehong Gan

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-0pxb5

Physical Chemistry

Working Paper

Proton-Coupled Triplet-Triplet Energy Transfer: Carbon Monoxide Photorelease from Porphyrin-Flavonol Hybrids

Andrea Ramundo, Jiri Janos, Lucie Muchova, Maria Srankova, Libor Vitek, Petr Slavicek, Petr Klán

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-b56l1

Inorganic Chemistry

Working Paper

Iron(IV) Alkyl Hydrazido Complexes: Electronic Structure, Fe–C Bond Homolysis, and N–C Bond Forming Migration Reactions

Samuel Bhutto, Sean McWilliams, Reagan Hooper, Brandon Mercado, Patrick Holland

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-55shl

Inorganic Chemistry

Working Paper

Post-Synthetic Cyano-Ferrate(II) Functionalization of the Metal–Organic Framework, NU-1000

Chung-Wei Kung, Ken-ichi Otake, Riki J. Drout, Subhadip Goswami, Omar K. Farha, Joseph T. Hupp

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-v2zhp

Catalysis

Working Paper

A Long Journey to the Unknown Chemical Space: Synthesis of Ferrocene 1,3-Derivatives by Distal C-H Activation by a Template Approach

Princi Gupta, Suchithra Madhavan, Manmohan Kapur

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-kl3v5

Physical Chemistry

Working Paper

Colorimetric transition pathway mapping in polydiacetylene by hyperspectral microscopy

Jiali Chen, Jianlu Zheng, Yuge Hou, Kaori Sugihara

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-qzdbd

Polymer Science

Working Paper

Calculation of number-average functionality and gel-point for stepwise polymerization

Hui Deng, Yan Han

Posted

Dec 14, 2022

10.26434/chemrxiv-2022-23311

Materials Chemistry

Working Paper

Chemical insights on the formation of colloidal iridium nanoparticles from in situ X-ray total scattering: Influence of precursors and cations on the reaction pathway

Jette K. Mathiesen, Jonathan Quinson, Sonja Blaseio, Emil T. S. Kjær, Alexandra Dworzak, Susan Cooper, Jack K. Pedersen, Baiyu Wang, Francesco Bizzotto, Johanna Schröder, Tiffany L. Kinnibrugh, Søren B. Simonsen, Luise Theil Kuhn, Jacob J. K. Kirkensgaard, Jan Rossmeisl, Mehtap Oezalsan, Matthias Arenz, Kirsten Marie Ørnsbjerg Jensen

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-m0f3f-v2

Biological and Medicinal Chemistry

Working Paper

Efficient Ligand Discovery Using Sulfur(VI) Fluoride Reactive Fragments

Arron Aatkar, Aini Vuorinen, Oliver Longfield, Katharine Gilbert, Rachel Peltier-Heap, Craig Wagner, Francesca Zappacosta, Katrin Rittinger, Chun-wa Chung, David House, Nicholas Tomkinson, Jacob Bush

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-6mt7k-v2

Biological and Medicinal Chemistry

Working Paper

Neuroprotective and antibacterial effects of phlorotannins isolated from the cell walls of brown algae Fucus vesiculosus and Pelvetia canaliculata

Darya Meshalkina, Elena Tsvetkova, Anastasia Orlova, Renata Islamova, Elana Kysil, Maria Grashina, Daria Gorbach, Vladimir Babakov, Antonio Francioso, Luciana Mosca, Elena Tarakhovskaya, Andrej Frolov

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-24xg3

Materials Chemistry

Working Paper

Fluorescence Lifetime Control of NV Centers in Nanodiamonds for Long-Term Information Storage

Christian Laube, Robert Temme, Andrea Prager, Jan Griebel, Wolfgang Knolle, Bernd Abel

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-kjq9z

Chemical Education

Working Paper

A Simple Method for Teaching Bragg’s Law in an Undergraduate Teaching Laboratory with the use of Metal–Organic Frameworks

Zvart Ajoyan, Christopher Copeman, Hudson A. Bicalho, Jean-Louis Do, Tiffany Te, Jennifer Romero, Ashlee J. Howarth

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-j2hqw

Biological and Medicinal Chemistry

Working Paper

Atherosclerotic-derived endothelial cell response conducted by titanium oxide nanotubes

Ernesto Beltran-Partida, Benjamin Valdez-Salas, Martha García-López Portillo, Claudia Gutierrez-Perez, Sandra Castillo-Uribe, Jorge Salvador-Carlos, José Alcocer-Cañez, Nelson Cheng

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-1v6rk

Analytical Chemistry

Working Paper

Deciphering the antioxidative role of p53 against H2O2-induced DNA damage using ion mobility mass spectrometry

Manuel David Peris-Díaz, Artur Krężel, Perdita Barran

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-f6mjt

Theoretical and Computational Chemistry

Working Paper

Rationalizing aggregate structures with orbital contributions to the exchange-repulsion energy

Johannes Henrichsmeyer, Michael Thelen, Marc Bröckel, Mariam Fadel, Stefan Behnle, Majda Sekkal Rahal, Reinhold Fink

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-l60b2

Chemical Education

Working Paper

Large interactive touchscreens as an opportunity for synchronous hybrid teaching during COVID-19 pandemic and beyond

Pierre-Edouard Danjou, Saâd Bouhsina, Sylvain Billet, Francine Cazier-Dennin

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-k7n1b-v2

Analytical Chemistry

Working Paper

Streamlined Data Processing for Determination of Kd with "Accurate Constant via Transient Incomplete Separation" (ACTIS)

Jean-Luc Rukundo, Jessica Latimer, Shiv Jain, Sven Kochmann, Sergey N. Krylov

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-ct450

Materials Chemistry

Working Paper

Direct C-H arylation of dithiophene-tetrathiafulvalene: tuneable electronic structure and 2D self-assembled molecular networks at the solid/liquid interface

Catarina Ribeiro, Gonçalo Valente, Miguel Espinosa, Rafaela A. L. Silva, Dulce Belo, Sara Gil-Guerrero, Nicolás Arisnabarreta, Kunal Mali, Steven De Feyter, Manuel Melle-Franco, Manuel Souto

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-t8r01

Organic Chemistry

Working Paper

Visible Light-Induced Coupling of Carboxylic Acids with Alcohols and Amines

Karl Scheidt, Qiupeng Peng, Osvaldo Gutierrez, Achyut Gogoi, Angel Rentería-Gómez

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-j7hg1

Biological and Medicinal Chemistry

Working Paper

Release systems based on self-assembling RADA16-I hydrogels with a signal sequence which improves wound healing processes

Sylwia Rodziewicz-Motowidło, Maria Dzierżyńska, Justyna Sawicka, Milena Deptuła, Paweł Sosnowski, Piotr Sass, Barbara Peplińska, Zuzanna Pietralik-Molińska, Martyna Fularczyk, Franciszek Kasprzykowski, Jacek Zieliński, Stefan Jurga, Maciej Kozak, Paweł Sachadyn, Michał Pikuła

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-6r17v

Organometallic Chemistry

Working Paper

A “non-magnetic” triplet bismuthinidene enabled by relativity

Yue Pang, Nils Nöthling, Markus Leutzsch, Liqun Kang, Eckhard Bill, Maurice van Gastel, Edward Reijerse, Richard Goddard, Lucas Wagner, Daniel SantaLucia, Serena DeBeer, Frank Neese, Josep Cornella

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-d3jl7

Physical Chemistry

Working Paper

Interface Dielectric Constant of Water at the Surface of a Spherical Solute

Mohammadhasan Dinpajooh, Dmitry Matyushov

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-2mdnv

Polymer Science

Working Paper

Biorenewable Circularity in Polydiketoenamine Plastics

Jeremy Demarteau, Benjamin Cousineau, Zilong Wang, Baishakhi Bose, Seokjung Cheong, Guangxu Lan, Nawa Baral, Simon Teat, Corinne Scown, Jay Keasling, Brett Helms

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-3j68j

Theoretical and Computational Chemistry

Working Paper

Automated Parameterization of Coarse-Grained Polyethylenimine Under Martini Framework

Subhamoy Mahajan, Tian Tang

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-1fp1v

Materials Chemistry

Working Paper

Computational study of H2O adsorption and hydrolysis on (ZnO)3 nanoclusters deposited on graphene and graphene oxides

Duwage Perera, Jayendran Rasaiah

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-jjgl5

Materials Science

Working Paper

Selective laser spectroscopy of the bixbyite-type yttrium scandate doped by rare-earth ions

Elena Dobretsova, Olimkhon Alimov, Sergey Rusanov, Vladimir Tsvetkov

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-vd4ks

Theoretical and Computational Chemistry

Working Paper

Gaussian Process Regression (GPR) Method for the Prediction of Rate Coefficients of Gas-phase Reactions in Chemical Ionization Mass Spectrometry

MANJEET BHATIA

Posted

Dec 15, 2022

10.26434/chemrxiv-2022-xb3h9

Catalysis

Working Paper

The winning team reached the terra incognita: Enantioselective synthesis of ferrocene 1,3-derivatives via distal C-H activation by Pd(II)/norbornene cooperative catalysis

Princi Gupta, Prakash Chandra Tiwari, Suchithra Madhavan, Manmohan Kapur

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-zc2vv

Biological and Medicinal Chemistry

Review

Chemical RNA Crosslinking: Mechanisms, Computational Analysis and Biological Applications

Willem Velema, Zhipeng Lu

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-mm62h

Materials Science

Working Paper

Understanding the emergence of the boson peak in molecular glasses

Mario González-Jiménez, Trent Barnard, Ben Russell, Nikita Tukachev, Uroš Javornik, Laure-Anne Hayes, Andrew Farrell, Sarah Guinane, Hans Senn, Andrew Smith, Martin Wilding, Gregor Mali, Motohiro Nakano, Yuji Miyazaki, Paul McMillan, Gabriele Sosso, Klaas Wynne

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-25q9h-v4

Theoretical and Computational Chemistry

Working Paper

Graph neural networks for prediction of protein isoelectric points

Tom Brenner

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-3vq76-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Process-informed adsorbent design guidelines for direct air capture

John Young, Fergus Mcilwaine, Berend Smit, Susana Garcia, Mijndert van der Spek

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-gn7r2-v2

Catalysis

Working Paper

Sustainable ammonia synthesis from nitrogen wet with sea water vapor by single-step plasma catalysis

Hoang M. Nguyen, FNU Gorky, Shelby R. Guthrie, Maria L. Carreon

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-lrsx1-v2

Analytical Chemistry

Working Paper

An Analytical Platform for Near Real-Time Drug Landscape Monitoring using Paraphernalia Residues

Meghan G Appley, Elizabeth L Robinson, Allison Thomson, Erin Russell, Edward Sisco

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-bd64n

Earth, Space, and Environmental Chemistry

Working Paper

Low bandgap high entropy alloy for visible light-assisted photocatalytic degradation of pharmaceutically active compounds

Chandra Sekhar Tiwary, Shubhasikha Das, M Sanajy, Abhay Raj Singh Gautam, Rakesh Behera, Shamik Chowdhury

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-x3zhz

Theoretical and Computational Chemistry

Working Paper

Computational evolution of new catalysts for the Morita–Baylis–Hillman reaction

Julius Seumer, Jonathan Kirschner Solberg Hansen, Mogens Brøndsted Nielsen, Jan H. Jensen

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-ngwvt-v3

Organic Chemistry

Working Paper

Intramolecular Buchwald-Hartwig N-Arylation of Bicyclic Hydrazines: Practical Access to Spiro[indoline-2,3'-piperidines]

Claire Fleurisson, Nessrine Graidia, Yann Foricher, Erica Benedetti, Laurent Micouin

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-rqsqc

Physical Chemistry

Working Paper

Bulk-like Vibrational Coupling of Surface Water Revealed by Sum-Frequency Generation Spectroscopy

Kuo-Yang Chiang, Xiaoqing Yu, Chun-Chieh Yu, Takakazu Seki, Shumei Sun, Mischa Bonn, Yuki Nagata

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-xnwbq

Organic Chemistry

Working Paper

Mechanochemical Desymmetrization of Unbiased Bis- and Tris-alkynes to Access 3,5-Isoxazoles-Alkyne Adducts and Unsymmetrical Bis-3,5-isoxazoles

Rafael A. Hernandez R., Irini Trakakis, Jean-Louis Do, Louis A. Cuccia, Tomislav Friščić, Pat Forgione

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-dpsx9

Analytical Chemistry

Working Paper

Methods for Non-Destructive, High Precision Mass/Charge Determination for Single, Trapped, GigaDalton Nanoparticles

David M. Bell, Collin R. Howder, Bryan A. Long, Scott Anderson

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-1n56p

Organic Chemistry

Working Paper

SNAr Regioselectivity Predictions: Machine Learning Trigger-ing DFT Reaction Modeling through Statistical Threshold

Yanfei Guan, Taegyo Lee, Ke Wang, Shu Yu, J.Christopher McWilliams

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-504v2

Organometallic Chemistry

Working Paper

Monoanionic Quasi-Imido Ligands Based on 1-Methyl-4-Iminopyridine and Complexes with the Main Group Elements Mg, Al and Zn.

Volodymyr Semeniuchenko, Samuel Johnson

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-2h6v6

Biological and Medicinal Chemistry

Working Paper

A Comprehensive Empirical–Computational Study of Diverse Het-eroarene Stacking under Physiological Conditions

Stacie Canan, Takaya Togo, Linh Tram, Laura Denton, Xochina ElHilali-Pollard, Jun Gu, Jinglei Jiang, Chenglei Liu, Yan Zhao, Yanlong Zhao, Yingzhe Zheng, Yunping Zheng, Jingjing Yang, Michelle Arkin, Panpan Fan, Deqian Sun, Steven Wheeler, Adam Renslo

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-359ch

Organic Chemistry

Working Paper

Challenges in the direct detection of chirality-induced spin selectivity: investigation of foldamer-based donor/acceptor dyads

Alberto Privitera, Davide Faccio, Demetra Giuri, Damiano Genovese, Francesco Tassinari, Liviana Mummolo, Mario Chiesa, Claudio Fontanesi, Enrico Salvadori, Andrea Cornia, Claudia Tomasini, Roberta Sessoli

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-dx58w

Theoretical and Computational Chemistry

Working Paper

A simplified Bixon-Jortner-Plotnikov method for fast calculation of radiationless transfer rates in symmetric molecules

Arthur I. Martynov, Aleksandr S. Belov, Vladimir K. Nevolin

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-hwzmg

Catalysis

Working Paper

Harnessing Supported Gold Nanoparticle as a Single-Electron Transfer Catalyst for Decarboxylative Cross-Coupling

Hiroki Miura, Kaede Ameyama, Tetsuya Shishido

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-rwwb5

Biological and Medicinal Chemistry

Working Paper

A biomimetic approach to promote cellular uptake and enhance photoacoustic properties of tumor-seeking dyes

Amanda East, Michael Lee, Chang Jiang, Qasim Sikander, Jefferson Chan

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-n21z9

Biological and Medicinal Chemistry

Working Paper

Genome Mining for Unknown-Unknown Natural Products

Danielle Yee, Kanji Niwa, Bruno Perlatti, Mengbin Chen, Yuqing Li, Yi Tang

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-7wq6p

Theoretical and Computational Chemistry

Working Paper

Simulation of two-dimensional infrared Raman spectroscopy with application to proteins

Carleen D. N. van Hengel, Kim E. van Adrichem, Thomas L. C. Jansen

Posted

Dec 16, 2022

10.26434/chemrxiv-2022-8n0f0

Agriculture and Food Chemistry

Review

Sustainable Fertilizers: Current Publication Landscape and Challenges

Lisa Babcock-Jackson, Tatyana Konovalova, Jeremy Krogman, Robert Bird, Leilani Lotti Diaz

Posted

Dec 19, 2022

10.26434/chemrxiv-2022-fxnlc

Inorganic Chemistry

Working Paper

Quantitative, room‐temperature, solvent-free mechanochemical oxidation of elemental gold into organosoluble gold salts

Jean-Louis Do, Thomas Auvray, Cameron Lennox, Hatem Titi, Louis Cuccia, Tomislav Friscic

Posted

Dec 19, 2022

10.26434/chemrxiv-2022-800px

Physical Chemistry

Working Paper

On the role charge ordering in the dynamics of cluster formation in associated liquids

Bernarda Lovrincevic, Martina Pozar, Ivo Jukic, Aurélien PERERA

Posted

Dec 19, 2022

10.26434/chemrxiv-2022-hz6cb

Materials Chemistry

Working Paper

Green and Potent: A Waste-Free and Skin-Compatible CuI Coating on Flexible Substrates with Rapid Antiviral and Antimicrobial Kinetics

Adrielle Xianwen Chen, Huan Yi Lau, Jye Yng Teo, Yanming Wang, Darryl Zhi Yong Choong, He-Kuan Luo, Yi Yan Yang, Ning Li

Posted

Dec 19, 2022

10.26434/chemrxiv-2022-l6d45-v2

Organic Chemistry

Working Paper

A convergent fragment coupling strategy to access quaternary stereogenic centers

Jeff Kerkovius, Alice Wong, Victor Mak, Sarah Reisman

Posted

Dec 19, 2022

10.26434/chemrxiv-2022-8pn7l

Energy

Review

Tuning Material Properties of Alkaline Anion Exchange Membranes Through Crosslinking: A Review of Synthetic Strategies and Property Relationships

Auston L. Clemens, Buddhinie S. Jayathilake, John J. Karnes, Johanna J. Schwartz, Sarah E. Baker, Eric B. Duoss, James S. Oakdale

Posted

Dec 19, 2022

10.26434/chemrxiv-2022-r66h5

Theoretical and Computational Chemistry

Working Paper

Alchemical osmostat for MC simulation: Sampling aqueous electrolyte solution in open systems

Ambroise De Izarra, François-Xavier Coudert, Alain Fuchs, Anne Boutin

Posted

Dec 19, 2022

10.26434/chemrxiv-2022-mxd0c-v2

Nanoscience

Working Paper

Scalable High Tensile Modulus Composite Laminates Using Carbon Nanotube Yarns

Cecil Evers, Britannia Vondrasek, Claire Jolowsky, Jin Gyu Park, Michael Czabaj, Bailee Ku, Kaylee Thagard, Gregory Odegard, Zhiyong Liang

Posted

Dec 19, 2022

10.26434/chemrxiv-2022-6fcwk

Nanoscience

Working Paper

Sedimentation of colloidal nanoparticles in fluids: efficient and robust numerical evaluation of analytic solutions of the Mason-Weaver equation

Lancelot Barthe, Martinus H. V. Werts

Posted

Dec 19, 2022

10.26434/chemrxiv-2022-91vrq

Theoretical and Computational Chemistry

Working Paper

Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models?

Emma Tysinger, Brajesh Rai, Anton Sinitskiy

Posted

Dec 19, 2022

10.26434/chemrxiv-2022-gln27

Analytical Chemistry

Working Paper

Ligation-Dependent Cas14a1-Activated Biosensor for One-pot Pathogenic Diagnostic

Xiao Tan, Xiufen Yang, Yuefeng Qiao, Yangdao Wei, Wenkai Shang, Huiying Cai, Xidan Luo, Hongwei Hou, Fengge Song, Yi Wan, Jinghong Li

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-hjxh0

Nanoscience

Working Paper

An outer membrane-inspired polymer coating protects and endows E. coli with novel functionalities

Andrea Belluati, Iain Harley, Ingo Lieberwirth, Nico Bruns

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-njntj

Theoretical and Computational Chemistry

Working Paper

Phase Behaviour of Alkyl Ethoxylate Surfactants in a Dissipative Particle Dynamics Model

Richard Anderson, David Gunn, Tseden Taddese, Ennio Lavagnini, Patrick Warren, David Bray

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-g304d

Energy

Working Paper

Laplace inverted pulsed EPR relaxation to study contact between active material and carbon black in Li-organic battery cathodes

Davis Thomas Daniel, Conrad Szczuka, Peter Jakes, Rüdiger-A. Eichel, Josef Granwehr

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-b59w1

Catalysis

Working Paper

Poly(Heptazine Imide) Ligand Exchange Enables Remarkable Low Catalyst Loadings in Heterogeneous Metallaphotocatalysis

Liuzhuang Xing, Qian Yang, Chen Zhu, Yilian Bai, Yurong Tang, Magnus Rueping, Yunfei Cai

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-j051p

Inorganic Chemistry

Working Paper

Systematic construction of progressively larger capsules from a 5-fold linking subcomponent

Kai Wu, Tanya K. Ronson, Pingru Su, Zhi Chen, Leonard Goh, Andrew W. Heard, Xiaopeng Li, Fabian Klautzsch, Christoph A. Schalley, Mladen Vinković, Jonathan R. Nitschke

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-p836x

Organic Chemistry

Working Paper

Benzylic C-H Arylation with Dicyanoarenes via Convergent Paired-Electrolysis

Shanyu Tang, Guillaume Vincent

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-vgr23

Organic Chemistry

Working Paper

A Diazaborine-Based Fluorescent Probe Tracks Endogenously Produced Peroxynitrite in Live Cells

Jack Haggett, Dylan Domaille

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-3c4ht

Inorganic Chemistry

Working Paper

Recycling of All-Solid-State Li-ion Batteries: A Case Study of the Separation of Individual Components Within a System Composed of LTO, LLZTO, and NMC

Aamir Iqbal Waidha, Amila Salihovic, Martine Jacob, Vanita Vanita, Burak Aktekin, Kristina Brix, Kerstin Wissel, Ralf Kautenburger, Juergen Janek, Wolfgang Ensinger, Oliver Clemens

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-5x1fv

Materials Chemistry

Working Paper

Reconsidering Anode Materials for Fluoride-Ion Batteries – The Unexpected Roles of Carbide Formation

Oliver Clemens, Don McTaggart, Scott C. Warren

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-fww5l

Energy

Working Paper

On the key role of electrolyte-electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

Camille Bacon, Alessandra Serva, Celine Merlet, Patrice Simon, Mathieu Salanne

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-v2sm6

Materials Chemistry

Working Paper

Solvent-free synthesis of zeolites: new insights into the mechanism and non-mechanochemical route

Shadi Al-Nahari, Danielle Laurencin, Bruno Alonso

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-k9fs9

Biological and Medicinal Chemistry

Working Paper

Biodegradable Polyphosphoester Micelles Act as Both Background-free 31P Magnetic Resonance Imaging Agents and Drug Nanocarriers

Olga Koshkina, Timo Rheinberger, Vera Flocke, Anton Windfelder, Pascal Bouvain, Naomi M. Hamelmann, Jos M.J. Paulusse, Hubert Hubert Gojzewski, Ulrich Flögel, Frederik Wurm

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-nxhd6

Organic Chemistry

Working Paper

Substituent and Solvent Effect Studies of N-Alkenylnitrone 4π-Electrocyclizations

Laura Alonso, Michael Shevlin, Abdullah Alshreimi, Tyler Reidl, Donald Wink, Laura Anderson

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-bq3vw

Materials Chemistry

Working Paper

3D Quantification of Elemental Gradients within Heterostructured Particles of Battery Cathodes

Eva Allen, Youngho Shin, William Judge, Mark Wolfman, Vincent De Andrade, Stephanie Cologna, Jordi Cabana

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-k31gr

Physical Chemistry

Working Paper

Complexes of HNgY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation-Theory Study and Anharmonic Vibrational Analysis

Bartosz Dzięcioł, Irina Osadchuk, Janusz Cukras, Jan Lundell

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-tgq8m

Materials Chemistry

Working Paper

High-entropy oxides in the mullite-type structure

Andrea Kirsch, Espen D. Bøjesen, Niels Lefeld, Rasmus Larsen, Jette K. Mathiesen, Susanne L. Skjærvø, Rebecca K. Pittkowski, Denis Sheptyakov, Kirsten M. Ø. Jensen

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-txfgj

Physical Chemistry

Working Paper

Nanosecond Metal-to-Ligand Charge Transfer State in an Fe(II) Chromophore: Lifetime Enhancement via Nested Potentials

Justin Malme, Reese Clendening, Ryan Ash, Tong Ren, Josh Vura-Weis

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-0sxq0

Nanoscience

Working Paper

Optimizing Langmuir-Blodgett Transfer of Nanocrystal Monolayers: Layer Compaction, Layer Compression, and Lattice Stretching of the Transferred Layer

Reken N. Patel, Brian Goodfellow, Andrew T. Heitsch, Detlef-M. Smilgies, Brian A. Korgel

Posted

Dec 20, 2022

10.26434/chemrxiv-2022-tkbv3-v2

Archive December 2022

On the existence of collective interactions

Transition-State Analysis Reveals Unexpected Coordination-Specific Reactivity that Drives Alkene Dimerization by Sulfated Metal–Organic Frameworks

1,3-diketone analogs as selective lysyl hydroxylase 2 (LH2) antagonists

Azatriseptanes - strained framework analogs of [7,7,7]circulenes

Modular chemical construction of IgG-like mono- and bispecific synthetic antibodies (SynAbs)

MORTAR – A Rich Client Application for in silico Molecule Fragmentation

A Free Phosphaborene Stable at Room Temperature

Visible Light Photoredox-Catalyzed Decarboxylative Alkylation of 3-Aryl-Oxetanes and Azetidines via Benzylic Tertiary Radicals and Implications of Benzylic Radical Stability

Charge Transport: Paths and Energy Profiles

Towards Pareto optimal high entropy hydrides via data-driven materials discovery

Distinguishing the Mechanism of Electrochemical Carboxylation in CO2 eXpanded Electrolytes

Revisit on the assignment of electronic spectra of C11H9 +isomers

Origins of Offset-Stacking in Porous Frameworks

Why the Reaction Order of a Bimolecular Reaction Should be 2.33 Instead of 2?

Post-Hydration Crosslinking of Ion Exchange Membranes to Control Water Content

High Pressure Homogenization – An Update on its Usage and Understanding

Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

Study on the dissolution mechanism of cellulose in ionic liquids with coarse-grained force field

Nitrate electrochemical reduction to ammonia on Cu2O catalysts

Fluorescent Organometallic Dyads and Triads: Establishing spatial Relationships

Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps

Rapid Planning and Analysis of High-Throughput Experiment Arrays for Reaction Discovery

FeNC Oxygen Reduction Electrocatalyst with High Utilisation Penta-coordinated sites

Effect of Polymer Composition and Morphology on Mechanochemical Activation in Nanostructured Triblock Copolymers

Breaking bonds and breaking rules: [(iPr3P)Ni]5H4 as the key intermediate in cooperative C-H activation and carbon atom abstraction from alkenes and catalytic stereospecific dimerization of norbornene

Wood from Angiosperms and Gymnosperms Shows Distinctive Lignin Peaks in Direct Analysis in Real Time (DART) Mass Spectra

Convergence in Determining Enzyme Functional Descriptors across Kemp Eliminase Variants

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

Nitrogen atom insertion into indenes to access isoquinolines

CO and CO2 Adsorption Mechanism in Fe(pz)[Pt(CN)4] Probed by Neutron Scattering and Density-Functional Theory Calculations

Accelerated Entropic Path Sampling Elucidates Entropic Effects in Mediating the Ambimodal Selectivity of NgnD-Catalyzed Diels–Alder Reaction

To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough

Basic principle of soft ionization mass spectrometry and development of ion source

Fast, Low cost, and facile phenothiazine radical based photoinduced sensors for rapid detection of chloroform and chlorinated solvents in liquid and gas phases†

Electrochemically Triggered Hole-catalytic Reaction at a Polymer Chain

Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir (Xocova) Compared with Its Initial Screening Hit

Copper-Catalyzed C(3+1) Copolymerization of Propargyl Carbonates and Aryldiazomethanes

Quest for a Rational Molecular Design of Alkyl–Distyrylbenzene Liquid by Substitution Pattern Modulation

Fast Dynamic Synthesis of MIL-68(In) Thin Films in High Optical Quality for Optical Cavity Sensing

Light-controlled cell-free protein synthesis using phosphorothioate-caged antisense oligonucleotides

Direct Force Constants for Spectroscopic Analysis from Quantum Mechanical Information: SmartField Force Field

Non aqueous Li-mediated nitrogen reduction: Taking control of potentials

Electric Field Induced Release of Guest Molecules from Clathrate Hydrates and Its Consequences for Electrochemical CO2 Conversion

Identifying the Marcus dimension of electron transfer from ab initio calculations

Definition and exploration of realistic chemical spaces using the connectivity and cyclic features of ChEMBL and ZINC.

Native amides as Enabling Vehicles for Forging sp3–sp3 Architectures via Interrupted Deaminative Ni-catalyzed Chain-Walking

Unravelling Information-Rich Chemical Synthesis Experiments with Computational Metabolomics: Identification of Reactivity Patterns for Baldwin and Whitehead “Manzamine Alkaloids” Biosynthesis Scenario

Mechanistic Comparisons of bpy and phen Ligand Backbones in Cr-Mediated Co-Electrocatalytic CO2 Reduction

Acyl Azolium-Photoredox Enabled Synthesis of -Keto Sulfides

Data-driven discovery of organic electronic materials enabled by hybrid top-down/bottom-up design

libkrylov, a Modular Open-Source Software Library for Extremely Large On-the-Fly Matrix Computations

Catalytic disproportionation via carbonate redox tags – a unified strategy for mild hydrogenolysis and oxidations of C–O bonds

Electronic structure of colloidal 2H-MoS2 mono- and bilayers determined by spectroelectrochemistry

Mechanochemical interconversion reactions of halogen-bonded cocrystals inspired by theoretical calculations

Ring strain release and pseudo anti-aromaticities control photochemical reactivities in photoclick reactions of solvated cyclopropenones

Self-Adapting Graphitic C6N6-Based Copper Single-Atom Catalyst for Smart Biosensors

Strained Porphyrin Tape-Cycloparaphenylene Hybrid Nanorings

pH-Dependent Conformational Switch Impacts Stability of the PsbS Dimer

Global potential energy surface and dynamics for the OH + CH3OH reaction

Carboxymethyl Cellulose-Zinc Alginate Hydrogels as Antibacterial Wound Dressings

Evidence for Ligand- and Metal-Centered Reduction in Polypyridyl Dicarboxylate Complexes of Ru(II) and U(VI)

Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer

Effect of water deuteration on protein electron transfer

Algorithm for Analytic Nuclear Energy Gradients of State Averaged DMRG-CASSCF Theory with Newly Derived Coupled-Perturbed Equations

Automated handling of complex chemical structures in Z-matrix coordinates - the chemcoord library

Revealing the evolution towards complex N-glycan specificities of human H1 influenza A viruses.

Trithiolato-Bridged Dinuclear Ruthenium(II)-Arene Conjugates Tethered with Lipophilic Units: Synthesis and Antiparasitic Activity

Adsorption of Carbamazepine in All-Silica Zeolites Studied with Density Functional Theory Calculations

Visualizing the residue interaction landscape of proteins by temporal network embedding

Glolloc: Mixture of Global and Local Experts for Molecular Activity Prediction

Cortical Bone under an Ultrahigh Magnetic Field: Relaxation, Spectroscopy and Micron-resolution Imaging

Shaping Membrane Interfaces in Lipid Vesicles Mimicking the Cytoplasmic Leaflet of Myelin through Variation of Cholesterol and Myelin Basic Protein Contents

Giant Redox Entropy in the Intercalation Chemistry of MOF Nanocrystals with Confined Pores

Origin Invariant Molecular Orbital Decomposition of Optical Rotation

Detailed Insights into Lignin Stabilization and Carbohydrate Nature in H-transfer RCF: On the Role of Solvent Fractionation of Lignin Oil in Structural Profiling

Facet-Enhanced Dielectric Sensitivity in Plasmonic Metal Oxide Nanocubes

The Topology of Molecules with Twelve Fused Phenyl Rings ([12]Circulenes): Rings, Infinitenes, and Möbius Infinitenes

On the limitations of thermal atomic layer deposition of InN using ammonia

One- and two- electron reductions in miniSOG and their implication in catalysis