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Version undefined posted 02 January 2022

Posted

Jan 02, 2022

10.33774/coe-2022-5xcrl

Gal Bouskila, Arie Landau, Idan Haritan, Nimrod Moiseyev, Debarati Bhattacharya

Complex Energies and Transition-Dipoles for the Uracil anion Shape-type Resonances from stabilization curves via Padé

10.26434/chemrxiv-2021-nccgc-v3

Posted

Jan 03, 2022

Shubin Liu, Shujing Zhong, Xin He, Siyuan Liu, Bin Wang, Tian Lu, Chunying Rong

Towards a Density-Based Description of Chemical Bonds and Noncovalent Interactions with Pauli Energy

10.26434/chemrxiv-2022-vn66h

Posted

Jan 03, 2022

Shubin Liu, Xinjie Wan, Xin He, Meng Li, Bin Wang, Chunying Rong

The Synergetic and Multifaceted Nature of Carbon-Carbon Rotation Reveals the Origin of Stability for Bulky Alkane Dimers

10.26434/chemrxiv-2022-5hb5r

Posted

Jan 03, 2022

Joyce Borba, Vinicius Alves, Rodolpho Braga, Daniel Korn, Nicole Kleinstreuer, Kevin Causey, Alexander Tropsha, Diego Rua, Eugene Muratov

PreSS/MD: Predictor of Skin Sensitization Caused by Chemicals Leaching from Medical Devices

10.26434/chemrxiv-2022-z53kg

Posted

Jan 03, 2022

Steph-Yves Louis, Edirisuriya Siriwardane, Rajendra Joshi, Sadman Omee, Neeraj Kumar, Jianjun Hu

Accurate Prediction of Voltage of Battery Electrode Materials Using Attention Based Graph Neural Networks

10.26434/chemrxiv-2021-6n061-v2

Posted

Jan 03, 2022

Mehmet Cagri Kaymak, Ali Rahnamoun, Kurt A. O'Hearn, Adri C. T. van Duin, Kenneth M. Merz Jr., Hasan Metin Aktulga

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

10.26434/chemrxiv-2021-b342n-v2

Posted

Jan 03, 2022

Jette Mathiesen, Susan Cooper, Andy Anker, Tiffany Kinnibrugh, Kirsten Jensen, Jonathan Quinson

A simple setup miniaturization with multiple benefits for Green Chemistry in nanoparticle synthesis

10.26434/chemrxiv-2021-csr9s-v3

Posted

Jan 03, 2022

Reman Kumar Singh, Rakesh Pant, G Naresh Patwari

Ultrafast Proton Transfer Reaction in Phenol–(Ammonia)n Clusters: An Ab-Initio Molecular Dynamics Investigation.

10.26434/chemrxiv-2021-pm752-v2

Posted

Jan 03, 2022

Yong Wang, Yixin Zhao, Feng Gao, Haoran Chen, Yingping fan, Yuetian Chen, yanfeng miao, Zhixiao qin, Xingtao Wang, Xiaomin Liu, Kaicheng Zhu

Sequential Cesium Incorporation for Highly Efficient Formamidinium-Cesium Perovskite Solar Cells

10.26434/chemrxiv-2022-ql6pg

Posted

Jan 03, 2022

Zhaoxi Sun, Mao Wang, Qiaole He, Zhirong Liu

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

10.26434/chemrxiv-2022-3gjqx

Posted

Jan 03, 2022

David Friday, Nicholas Jackson

Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes

10.26434/chemrxiv-2022-6xx65

Posted

Jan 03, 2022

Justus Wöhl, Wassja Kopp, Iryna Yevlakhovych, Leo Bahr, Hans-Jürgen Koß, Kai Leonhard

Completely computational model setup for spectroscopic techniques: the ab initio molecular dynamics indirect hard modeling (AIMD-IHM) approach

10.26434/chemrxiv-2022-l5p4s

Posted

Jan 03, 2022

Manjusha Boda, G Naresh Patwari

Vibrational Stark Fields in Carboxylic Acid Dimers

10.26434/chemrxiv-2022-56cd8

Posted

Jan 03, 2022

Edirisuriya Siriwardane, Yong Zhao, Indika Perera, Jianjun Hu

Generative Design of Stable Semiconductor Materials Using Deep Learning And DFT

10.26434/chemrxiv-2022-0gz3p

Posted

Jan 03, 2022

Corinna Schindler, Alistair Richardson, Trenton Vogel, Emily Traficante, Kason Glover

Total Synthesis of Cochlearol B via a Catellani- and Visible Light-Enabled [2+2]-Cycloaddition Approach

10.26434/chemrxiv-2022-22351

Posted

Jan 03, 2022

Tugce Kutlusoy, Spyridon Divanis, Riccardo Marina, Rebecca Pittkowski, Petr Krtil, Jan Rossmeisl

Synergistic effect of p-type and n-type dopants in semiconductors for efficient electrocatalytic water splitting

10.26434/chemrxiv-2022-ldhtd

Posted

Jan 03, 2022

Kamil M. Wojdyla, Benjamin Y. Killam, Carrie L. Grady, Faheem Jesani, Anne M. Johnson, Vickie Kalamaras, Jesse J. Kong, Kiersten L. Thompson, Charles A. Rallo, Anna L. Lampignano, Meenakshi Malhotra, Sarah Mikach, Gregory B Kharas

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

10.26434/chemrxiv-2022-drdn0

Posted

Jan 04, 2022

Gabriele Hierlmeier, Robert Wolf

Bulking up CpBIG: A Penta-Terphenyl Cyclopentadienyl Ligand

10.26434/chemrxiv-2022-bqncj

Posted

Jan 04, 2022

Yunsie Chung, Florence H. Vermeire, Haoyang Wu, Pierre J. Walker, Michael H. Abraham, William H. Green

Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy

10.26434/chemrxiv-2021-djd3d-v2

Posted

Jan 04, 2022

Beatrise Berzina, Sungu Kim, Umesha Peramune, Kumar Saurabh, Baskar Ganapathysubramanian, Robbyn Anand

Out-of-plane faradaic ion concentration polarization: stable focusing of charged analytes at a three-dimensional porous electrode

10.26434/chemrxiv-2021-zdr7p-v2

Posted

Jan 04, 2022

Chenghan Li, Gregory A. Voth

Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

10.26434/chemrxiv-2021-cqh6c-v2

Posted

Jan 04, 2022

Alon Chapovetsky, Ryan J. Witzke, Robert Kennedy, Evan Wegener, Fulya Dogan, Prajay Patel, Magali Ferrandon, Jens Niklas, Oleg Poluektov, Ning Rui, Sanjaya D. Senanayake, José A. Rodriguez, Nestor Zaluzec, Lei Yu, Jianguo Wen, Christopher Johnson, Cynthia Jenks, A. Jeremy Kropf, Cong Liu, Massimiliano Delferro, David Kaphan

Lithium Ion Battery Materials as Tunable, Redox Non-Innocent Catalyst Supports

10.26434/chemrxiv-2022-9tf1f-v2

Posted

Jan 04, 2022

Siddharth Ghule, Soumya Dash, Sayan Bagchi, Kavita Joshi, Kumar Vanka

Predicting the Redox Potentials of Phenazine Derivatives using DFT Assisted Machine Learning

10.26434/chemrxiv-2022-6r8ml-v3

Posted

Jan 04, 2022

Wei-Chien Weng, Hun-En Liao, Shih-Pei Huang, Shang-Ting Tsai, Hsu-Chen Hsu, Chia-Yen Liew, Veeranjaneyulu Gannedi, Shang-Cheng Hung, Chi-Kung Ni

Unusual milk oligosaccharides and the biosynthetic pathways

10.26434/chemrxiv-2022-1b6sv

Posted

Jan 04, 2022

Amaraja Taur, Saurabh Kumar Singh, Pranav Ravindra Shirhatti

Identifying signatures of thermal and non-thermal reaction pathways in plasmon induced H2 + D2 exchange reaction

10.26434/chemrxiv-2021-87t1c-v2

Posted

Jan 04, 2022

Computer Science

The Existence of One-Way Functions

Frank Vega

Posted

Jan 04, 2022

10.33774/coe-2022-zkn6x

Samir F. Matar, Vladimir L. Solozhenko

Novel ultra-hard hexacarbon allotropes from first principles

10.26434/chemrxiv-2022-x4p38

Posted

Jan 05, 2022

Ran An, Adrienne Minerick

Reaction-free concentration gradient generation in spatially non-uniform AC electric fields

10.26434/chemrxiv-2022-k77ld-v2

Posted

Jan 05, 2022

Michael Sabatini Mattei, Boyuan Liu, Gerardo A. Mazzei Capote, Zijie Liu, Brandon G. Hacha, Tim A. Osswald, Zongfu Yu, Randall H. Goldsmith

3D Printed Polymer Photonic Topological Insulators and their Robustness to Fabrication Disorder

10.26434/chemrxiv-2021-7d3xh-v2

Posted

Jan 05, 2022

Saikat Mukherjee, Mario Barbatti

A Hessian free method to prevent zero-point energy leakage in classical trajectory simulation

10.26434/chemrxiv-2022-53g43

Posted

Jan 05, 2022

Benjamin Y. Killam, Rebecca J. Amend, Margaret A. Budz, Ashley B. Collins, Shannon M. Hinz, Amanda C. Johnson, Lesli N. Kibler, Sirena Z. Salem, British A. Scott, Irene Skukan, Erin K. Staunton, Katherine J. Sweeney, Andrew Strang, Rhiannon E. Tennant, Daniel Weber, Ayesha Z. Worsham, Gregory B Kharas

Novel copolymers of vinyl acetate. 4. Halogen ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates

10.26434/chemrxiv-2022-99kr5

Posted

Jan 05, 2022

Sebastian Gergel, Jordi Soler, Alina Klein, Kai Schülke, Bernhard Hauer, Marc Garcia-Borràs, Stephan Hammer

Directed Evolution of a Ketone Synthase for Efficient and Highly Selective Functionalization of Internal Alkenes by Accessing Reactive Carbocation Intermediates

10.26434/chemrxiv-2022-dp94p

Posted

Jan 05, 2022

Must be the wave function single-valued? Ring vs. periodic boundary conditions, spinors and double rotations

Josep Planelles

10.26434/chemrxiv-2022-x5x7d

Posted

Jan 05, 2022

Yuri Mikhlin, Roman Borisov, Sergey Vorobyev, Yevgeny Tomashevich, Alexander Romanchenko, Maxim Likhatski, Anton Karacharov, Oleg Bayukov, Yurii Knyazev, Dmitriy Velikanov, Sergey Zharkov, Alexander Krylov, Svetlana Krylova, Ivan Nemtsev

Synthesis and characterization of nanoscale composite particles formed by 2D layers of Cu-Fe sulfide and Mg-based hydroxide

10.26434/chemrxiv-2021-9h902-v2

Posted

Jan 05, 2022

Jacky Deng, Malek Rahmani, Alison Flynn

The role of language in students’ justifications of scientific phenomena

10.26434/chemrxiv-2021-14mng-v2

Posted

Jan 05, 2022

Niklas von Wolff, Damien Tocqueville, Esther Nubret, Marc Robert, David Milstein

Electrification of a Milstein-type Catalyst for Alcohol Reformation

10.26434/chemrxiv-2022-z24vr

Posted

Jan 05, 2022

Morgane Callon, Alexander A Malär, Lauriane Lecoq, Marie Dujardin, Marie-Laure Fogeron, Shishan Wang, Maarten Schledorn, Thomas Bauer, Michael Nassal, Anja Böckmann, Beat H Meier

Making the invisible visible: fast magic-angle-spinning NMR reveals the evasive hepatitis B virus capsid functional C-terminal domain

10.26434/chemrxiv-2022-lr0q1

Posted

Jan 05, 2022

Cynthia Melendrez, Jorge Lopez-Rosas, Camron Stokes, Tsz Cheung, Sang-Jun Lee, Charles Titus, Jocelyn Valenzuela, Grace Jeanpierre, Halim Muhammad, Polo Tran, Perla Sandoval, Tyanna Supreme, Virginia Altoe, Jan Vavra, Helena Raabova, Vaclav Vanek, Sami Sainio, William Doriese, Galen O'Neil, Daniel Swetz, Joel Ullom, Kent Irwin, Dennis Nordlund, Petr Cigler, Abraham Wolcott

A metastable brominated nanodiamond surface enables room temperature and catalysis-free amine chemistry

10.26434/chemrxiv-2022-xzxmr

Posted

Jan 05, 2022

Bertan Ozdogru, Shubhankar Padwal, Batuhan Bal, Sandip Harimkar, Behrad Koohbor, Ömer Özgür Çapraz

The Coupling between Voltage Profiles and Mechanical Deformations in LAGP Solid Electrolyte During Li Plating and Stripping

10.26434/chemrxiv-2022-zj5xh

Posted

Jan 05, 2022

Jonathan Kephart, Benjamin Mitchell, Werner Kaminsky, Alexandra Velian

Multi-active Site Dynamics on a Molecular Cr/Co/Se Cluster Catalyst

10.26434/chemrxiv-2022-zkfsp

Posted

Jan 05, 2022

Chengqiang Ding, Zhengbiao Zhang, zhao wang

Piezoelectrically Mediated Reversible Addition-Fragmentation Chain Transfer Polymerization

10.26434/chemrxiv-2022-l3vdb

Posted

Jan 05, 2022

R. Daniel Kelemen, Tommaso Pavone

Where Have the Guardians Gone? Law Enforcement and the Politics of Supranational Forbearance in the European Union

Posted

Jan 05, 2022

10.33774/apsa-2022-c0qjl

Timothy Wilson, Mark Eberhart

A Bond Bundle Case Study of Diels-Alder Catalysis Using Oriented Electric Fields

10.26434/chemrxiv-2021-17wpx-v2

Posted

Jan 06, 2022

Christoph van Wüllen, Eva M. V. Kessler

Is [ReCl4(CN)2]2− a good Building Block for Single Molecule Magnets? A Theoretical Investigation.

10.26434/chemrxiv-2022-jwc57

Posted

Jan 06, 2022

Maxime Ducamp, François-Xavier Coudert

Prediction of Thermal Properties of Zeolites through Machine Learning

10.26434/chemrxiv-2021-m67lk-v3

Posted

Jan 06, 2022

Valiallah Hosseininasab, Ida M. DiMucci, Pokhraj Ghosh, Jeffery A. Bertke, Siddarth Chandrasekharan, Charles J. Titus, Dennis Nordlund, Jack H. Freed, Kyle M. Lancaster, Timothy H. Warren

Lewis Acid-Assisted Reduction of Nitrite to Nitric and Nitrous Oxide via the Elusive Nitrite Radical Dianion

10.26434/chemrxiv-2022-3hvdf

Posted

Jan 06, 2022

Kinetic Monte Carlo Modeling of Graphene Sheet Growth During CVD

Hironori Kondo

10.26434/chemrxiv-2022-s5j9h

Posted

Jan 06, 2022

Weina Liu, Md Noor A Alam, Yan Liu, Viatcheslav N. Agafonov, Haoyuan Qi, Kaloian Koynov, Valery A. Davydov, Rustem Uzbekov, Ute Kaiser, Theo Lasser, Fedor Jelezko, Tanja Weil, Anna Ermakova

Silicon-Vacancy Nanodiamonds as High Performance Near-Infrared Emitters for Live-Cell Dual-Color Imaging and Thermometry

10.26434/chemrxiv-2022-2ssz2-v3

Posted

Jan 06, 2022

Jonathan Keim, Andrew Cummins, Scott Snyder

Highly Effective Conditions for Nickel-Mediated Heck Cyclization Cascades Starting from Aryl and Vinyl Triflates

10.26434/chemrxiv-2022-b17td

Posted

Jan 06, 2022

Zaoming Wang, Takuma Aoyama, Eli Sanchez-Gonzales, Tomoko Inose, Kenji Urayama, Shuhei Furukawa

Control of extrinsic porosities in linked metal-organic polyhedra gels by imparting coordination-driven self-assembly with electrostatic repulsion

10.26434/chemrxiv-2022-8gbb1

Posted

Jan 06, 2022

Shusheng Chen, Ting Han, Junkai Liu, Xinting Liang, Jinglei Yang, Ben Zhong Tang

Visualization and monitoring of damaging-healing processes of polymers by AIEgen-loaded multifunctional microcapsules

10.26434/chemrxiv-2022-f4p0c

Posted

Jan 06, 2022

Jianyu Zhang, Parvej Alam, Siwei Zhang, Hanchen Shen, Lianrui Hu, Herman Sung, Ian Williams, Jianwei Sun, Jacky Lam, Haoke Zhang, Ben Zhong Tang

Secondary Through-Space Interactions: Achieving Single-Molecule White-Light Emission from Clusteroluminogens with Isolated Phenyl Rings

10.26434/chemrxiv-2022-6mctw

Posted

Jan 06, 2022

Christof Matt, Andreas Orthaber, Jan Streuff

Catalytic Asymmetric β-Oxygen Elimination

10.26434/chemrxiv-2022-drsxv

Posted

Jan 06, 2022

Camryn Carter, Justin Airas, Carol A. Parish

Wild Type and Omicron SARS-CoV-2 Spike Receptor Binding Domains Bind Similarly to the Human ACE2 Receptor: An MM-GBSA Study

10.26434/chemrxiv-2022-30zcn

Posted

Jan 07, 2022

tao zeng, B. Andes Hess, fan zhang, ruibo wu

Bio-inspired Chemical Space Exploration of Terpenoids

10.26434/chemrxiv-2022-0l482

Posted

Jan 07, 2022

Nicolaj Kofod, Patrick Nawrocki, Thomas Just Sørensen

Arel – Investigating [Eu(H2O)9]3+ photophysics and creating a method to by-pass luminescence quantum yield determinations

10.26434/chemrxiv-2022-0ddv4

Posted

Jan 07, 2022

Nicolaj Kofod, Maria Storm Thomsen, Patrick Nawrocki, Thomas Just Sørensen

Revisiting the Assignment of Innocent and Non-Innocent Counter ions in Lanthanide(III) Solution Chemistry

10.26434/chemrxiv-2022-cj4cz

Posted

Jan 07, 2022

Sergei Gavryushov, Nikolay Kuzmich, Konstantin Polyakov

Quantum Mechanical Study of Protonation of Oxygen Ligands in the Laccase Active Site Based on X-Ray Structures of Subatomic Resolution

10.26434/chemrxiv-2022-xncgb

Posted

Jan 07, 2022

Feng Shao, Liqing Zheng, Jinggang Lan, Renato Zenobi

Nanoscale Chemical Imaging of Coadsorbed Thiolate Self-assembled Monolayers on Au(111) by Tip-Enhanced Raman Spectroscopy

10.26434/chemrxiv-2022-n3f56

Posted

Jan 07, 2022

Michał Magott, Maria Brzozowska, Stanisław Baran, Veacheslav Vieru, Dawid Pinkowicz

An 'Intermetallic' Molecular Nanomagnet with the Lanthanide Coordinated Only by Transition Metals

10.26434/chemrxiv-2022-8fs45

Posted

Jan 07, 2022

Roberto Fernandez-Maestre, Mahmoud Tabrizchi, Dairo Meza-Morelos

Ion-shift reagent binding energy and the shift-mass correlation in ion mobility spectrometry

10.26434/chemrxiv-2022-4cn0f

Posted

Jan 07, 2022

Chenghan Li, Francesco Paesani, Gregory A. Voth

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

10.26434/chemrxiv-2021-c603x-v2

Posted

Jan 07, 2022

Fui Fui Lem, Dexter Jiunn Herng Lee, Fong Tyng Chee, Su Na Chin, Kai Min Lin, Chee Wei Yew

Network pharmacology approach to reveals therapeutic mech-anism of traditional plants formulation used by Malaysia in-digenous ethnics in coronaviruses infection

10.26434/chemrxiv-2022-rpm1s

Posted

Jan 07, 2022

Malwina Niedzwiedz, Gokhan Demirci, Nina Kantor-Malujdy, Peter Sobolewski, Miroslawa El Fray

Fatty-acid-derived ester-urethane macromonomers synthesized using bismuth and zinc catalysts

10.26434/chemrxiv-2021-cr10g-v2

Posted

Jan 10, 2022

Biprajit Sarkar, Shubhadeep Chandra, Arijit Singha Hazari, Qian Song, David Hunger, Nicolas I. Neuman, Joris van Slageren, Elias Klemm

Remarkable Enhancement of Catalytic Activity of Cu-Complexes in the Electrochemical Hydrogen Evolution Reaction (HER) by Using Triply-Fused Porphyrin

10.26434/chemrxiv-2021-f6l32-v2

Posted

Jan 10, 2022

Felix Brandt, Christoph Jacob

Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

10.26434/chemrxiv-2021-tn7cq-v2

Posted

Jan 10, 2022

Hatice Gokcan, Olexandr Isayev

Prediction of Protein pKa with Representation Learning

10.26434/chemrxiv-2021-tcn0f-v2

Posted

Jan 10, 2022

Divyansh Prakash, Suchitra Mitra, Morgan Murphy, Saumen Chakraborty

Abiotic Reactivity of De Novo Designed Artificial Copper Peptides (ArCuPs): The Case of C-H Activation

10.26434/chemrxiv-2022-12b8g-v3

Posted

Jan 10, 2022

Brian DiMento, Cristina Tusei, Christoph Aeppli

Photochemical Degradation of Short-Chain Chlorinated Paraffins in Aqueous Solution by Hydrated Electrons and Hydroxyl Radicals

10.26434/chemrxiv-2022-xdrpf-v2

Posted

Jan 10, 2022

Language and Linguistics

Forensic Linguistics function in Evidentiary and Investigative Contexts

Raed Toghuj

Posted

Jan 10, 2022

10.33774/coe-2022-7nnxw

Katarzyna Gas, Maciej Sawicki

In Situ Compensation Method for Precise Integral SQUID Magnetometry of Miniscule Biological, Chemical, and Pow-der Specimens Requiring the Use of Capsules

10.26434/chemrxiv-2021-s390r-v2

Posted

Jan 10, 2022

Govind Sidhardh, Adithi Ajith, Ebin Sebastian, Mahesh Hariharan, Anil Shaji

Local Phonon Environment as a Design Element for Long-lived Excitonic Coherence: Dithia-anthracenophane Revisited

10.26434/chemrxiv-2022-vlg1v

Posted

Jan 10, 2022

Ying Kong, Huifang Hu, Menglong Liu, Yuhui Hou, Viliam Kolivoska, Soma Vesztergom, Peter Broekmann

Visualisation and quantification of flooding phenomena in gas diffusion electrodes (GDEs) used for electrochemical CO2 reduction: A combined EDX/ICP–MS approach

10.26434/chemrxiv-2022-1v00j

Posted

Jan 10, 2022

Matthew Rix, Samuel Higgs, Eleanor Dodd, Simon Coles, Nathaniel Bingham, Peter Roth

Insertion of Degradable Thioester Linkages into Styrene and Methacrylate Polymers

10.26434/chemrxiv-2022-cdt52

Posted

Jan 10, 2022

Souvik Manna, Diptendu Roy, Sandeep Das, Biswarup Pathak

Machine Learning as a Tool for Specific Capacity Prediction of Prospective Potassium Battery Electrodes

10.26434/chemrxiv-2022-d1pzz

Posted

Jan 10, 2022

Subhadip De, Breanna Tomiczek, Yinuo Yang, Kenneth Ko, Ion Ghivirga, Adrian Roitberg, Alexander Grenning

Diastereoselective Indole-Dearomative Cope Rearrangements by Compounding Minor Driving Forces.

10.26434/chemrxiv-2022-c7z49

Posted

Jan 10, 2022

Mark Walsh, James Barclay, Callum Begg, Jinyi Xuan, Matthew Kitching

A Potentially Limitless Chiral Pool via Conglomerate Crystallisation: Unidentified Spontaneous Resolution in the CSD.

10.26434/chemrxiv-2022-3g59b

Posted

Jan 10, 2022

Nathaniel Bingham, Qamar Nisa, Priyanka Gupta, Neil Young, Eirini Velliou, Peter Roth

Biocompatibility and Physiological Thiolytic Degradability of Radically-made Thioester-functional Copolymers

10.26434/chemrxiv-2022-249z5

Posted

Jan 10, 2022

Rafael Gomes, Juliana Pereira, João Ravasco, João Vale, Fausto Queda

Direct Diels-Alder reaction of chitin derived 3-acetamido-5-acetylfuran

10.26434/chemrxiv-2022-rf825

Posted

Jan 10, 2022

Jesse Wilson, Aivett Bilbao, Juan Wang, Yen-Chen Liao, Dusan Velickovic, Roza Wojcik, Marta Passamonti, Rui Zhao, Andrea Gargano, Vincent Gerbasi, Ljiljana Pasa-Tolic, Scott Baker, Mowei Zhou

Online Hydrophilic Interaction Chromatography (HILIC) Enhanced Top-Down Mass Spectrometry Characterization of SARS-Cov-2 Spike Receptor Binding Domain

10.26434/chemrxiv-2022-v09m6

Posted

Jan 10, 2022

Ruiqi Liang, Yazhen Xue, Xiaowei Fu, An Le, Qingliang Song, Yicheng Qiang, Qiong Xie, Ruiqi Dong, Zehao Sun, Chinedum Osuji, Jeremiah Johnson, Weihua Li, Mingjiang Zhong

Hierarchically Engineered Nanostructures from Compositionally Anisotropic Molecular Building Blocks

10.26434/chemrxiv-2022-tn528

Posted

Jan 10, 2022

Jaru Taechalertpaisarn, Satoshi Ono, Okimasa Okada, Timothy C. Johnstone, R. Scott Lokey

A new amino acid for improving permeability and solubility in macrocyclic peptides through side chain-to-backbone hydrogen bonding.

10.26434/chemrxiv-2022-twtjl

Posted

Jan 10, 2022

Charles Creissen, José Guillermo Rivera de la Cruz, Dilan Karapinar, Dario Taverna, Moritz Schreiber, Marc Fontecave

Molecular Inhibition for Selective CO2 Conversion

10.26434/chemrxiv-2022-63b91

Posted

Jan 10, 2022

Tim Gould, Zahed Hashimi, Leeor Kronik, Stephen Dale

Single excitation energies obtained from the ensemble HOMO-LUMO gap: exact results and approximations

10.26434/chemrxiv-2022-786fk

Posted

Jan 10, 2022

A method for determining stoichiometric coefficients using minors of a matrix

Rainier Lombaard

10.26434/chemrxiv-2021-875wn-v4

Posted

Jan 10, 2022

Karol Al-Ayed, Ross D. Ballantine, Michael Hoekstra, Samantha Bann, Charlotte Wesseling, Alexander Bakker, Zheng Zhong, Yongxin Li, Mario van der Stelt, Stephen Cochrane, Nathaniel Martin

Synthetic Studies with the Brevicidine and Laterocidine Lipopeptide Antibiotics Including Analogues with Enhanced Properties and in vivo Efficacy

10.26434/chemrxiv-2022-15r0h-v2

Posted

Jan 10, 2022

Mathematics

Jose Augusto Fiorucci, Marinho Gomes Andrade, Diego Nascimento, Letícia Ferreira, Alessandro Leite, Léo Cavalcante, Diego Frota, Osafu Egbon, Michael Bressiani, Francisco Louzada

Structural time series: computational efficiency in estimating economic parameters in industry

Posted

Jan 10, 2022

10.33774/miir-2022-jxt50

Mathematics

Leonardo Delarmelina Secchin, Guilherme Matiussi Ramalho, Claudia Sagastizábal, Paulo Silva, Kenny Vinente

Analysis of infeasible unit-commitment solutions arising in energy optimization

Posted

Jan 10, 2022

10.33774/miir-2022-ztpbq

Mathematics

Yang Zhou, Nicolas Boullé, David Barton, Eduard Campillo-Funollet, Cameron Hall

Compressing Aerodynamic Hazard Data

Posted

Jan 10, 2022

10.33774/miir-2022-xhrt5

Matthew Bailey, Mark Wilson

Persistence Diagrams to Visualise Damage to Biological Networks

10.26434/chemrxiv-2022-k4thc

Posted

Jan 11, 2022

Christopher R. Savittieri, Shechinah M. Tinsley, Andrew J. Diehn, Fatema Hai, Kara E. Humanski, Eric J. Kempke, Benjamin Y. Killam, Jimmy Kozeny, Evana W. Makhoul, Molly C. Obert, Anthony C. Parisi, Victoria C. Parrilli, Gregory Kharas

Novel copolymers of styrene. 15. Halogen ring-disubstituted propyl 2-cyano-3-phenyl-2-propenoates

10.26434/chemrxiv-2022-3slv9

Posted

Jan 11, 2022

Wataru Matsuoka, Yu Harabuchi, Satoshi Maeda

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

10.26434/chemrxiv-2022-xv0qx

Posted

Jan 11, 2022

Challenger Mishra, Niklas von Wolff, Abhinav Tripathi, Eric Brémond, Annika Preiss, Amit Kumar

Predicting Ruthenium Catalysed Hydrogenation of Esters using Machine Learning

10.26434/chemrxiv-2022-t1zsn

Posted

Jan 11, 2022

Dominik Meyer, Jannik Schumacher, Jens Friedland, Robert Güttel

Frequency Response Analysis of the Unsteady-State CO/CO2 Methanation Reaction: An Experimental Study

10.26434/chemrxiv-2022-zrnbx

Posted

Jan 11, 2022

Zhanhong Xiang, Karnsiree Chen, Charles McEnally, Lisa Pfefferle

Sooting tendencies of diesel fuel component mixtures follow a linear mixing rule

10.26434/chemrxiv-2022-xrgnf

Posted

Jan 11, 2022

Stefano Pantaleone, Marta Corno, Albert Rimola, Nadia Balucani, Piero Ugliengo

Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

10.26434/chemrxiv-2022-cdm5z

Posted

Jan 11, 2022

Suma S. Thomas, Helia Hosseini-Nejad, Cornelia Bohne

Dynamics of small molecules within the F127 PEO-PPO-PEO triblock copolymer gel and sol phases studied at the molecular scale

10.26434/chemrxiv-2022-s0p9c

Posted

Jan 11, 2022

Nicholas Wilkins, James Sawada, Arvind Rajendran

A quantitive microscale dynamic column breakthrough apparatus for measurement of unary and binary adsorption equilibrium on milligram quantities of adsorbent

10.26434/chemrxiv-2022-9hbr7

Posted

Jan 11, 2022

Tanmayee Nanda, Shyam Kumar Banjare, Supreeth Prasad, Pragati Biswal, Lokesh Gupta, Bedadyuti Vedvyas Pati, Smruti Ranjan Mohanty, Dean J Tantillo, Ponneri C. Ravikumar

Breaking The Monotony: Cobalt and Maleimide as a New Entrant to the Catellani Reaction

10.26434/chemrxiv-2022-l355m

Posted

Jan 11, 2022

Rachael Coleman, Melissa Bollmeyer, Sean Majer, Silas Ferrao, Kyle Lancaster

Cytochrome P460 Cofactor Maturation Involves a Peroxide- Dependent Post-Translational Modification

10.26434/chemrxiv-2022-p2hnp

Posted

Jan 11, 2022

Jiachen Li, Jinyu Guo, Hongjie Dai

Probing dissolved CO2(aq) in aqueous solutions for CO2 electro-reduction and storage

10.26434/chemrxiv-2022-jh9d6

Posted

Jan 11, 2022

Eugen Hruska, Ariel Gale, Xiao Huang, Fang Liu

AutoSolvate: A Toolkit for Automating Quantum Chemistry Design and Discovery of Solvated Molecules

10.26434/chemrxiv-2022-px3r8

Posted

Jan 11, 2022

Guogang Liu, Marvin Nyenhuis, Dong Meng, Nikos L. Doltsinis, Yan Li, Zhaohui Wang, He Tian

Stereoselective Nanocarbon Imides Featuring 12-fold [5]helicenes

10.26434/chemrxiv-2022-71rkz

Posted

Jan 11, 2022

Julian Klein, Laura Kampermann, Jannik Korte, Maik Dreyer, Eko Budiyanto, Harun Tüysüz, Klaus Friedel Ortega, Malte Behrens, Gerd Bacher

Monitoring Catalytic 2-Propanol Oxidation over Co3O4 Nanowires via In Situ Photoluminescence Spectroscopy

10.26434/chemrxiv-2022-tcw7k

Posted

Jan 11, 2022

Samuel Katz, Haining Chen, David Fields, Erin Beirne, Phoebe Keyes, Greg Drozd, Christoph Aeppli

Changes in chemical composition and copepod toxicity during petroleum photooxidation

10.26434/chemrxiv-2022-8fhnh

Posted

Jan 11, 2022

Blake Wilson, Steven Nielsen, Jaona Randrianalisoa, Zhenpeng Qin

Temperature and curvature-dependent thermal interface conductance between nanoscale-gold and water from molecular simulation

10.26434/chemrxiv-2022-30jv2

Posted

Jan 11, 2022

Management

BUSINESS NETWORKING, MARKETING AND INDUSTRY ANALYSIS: A Proposed Framework for SMEs in Mauritius

Guru Dev Teeluckdharry

Posted

Jan 11, 2022

10.33774/coe-2022-wzzl0

Heigo Ers, Liis Siinor, Carolin Siimenson, Enn Lust, Piret Pikma

Order beyond a monolayer: the story of two 4,4’-bipyridine layers on the Sb(111) | ionic liquid interface

10.26434/chemrxiv-2022-5lcrq

Posted

Jan 11, 2022

Hao Lyu, Oscar Iu-Fan Chen, Nikita Hanikel, Mohammad I. Hossain, Robinson W. Flaig, Xiaokun Pei, Ameer Amin, Mark D. Doherty, Rebekah K. Impastato, T. Grant Glover, David R. Moore, Omar M. Yaghi

Carbon Dioxide Capture Chemistry of Amino Acid Functionalized Metal-Organic Frameworks in Humid Flue Gas

10.26434/chemrxiv-2021-51rbb-v3

Posted

Jan 11, 2022

Xin Wu, Patrick Wang, William Lewis, Yun-Bao Jiang, Philip Alan Gale

Measuring anion binding at biomembrane interfaces

10.26434/chemrxiv-2021-6w803-v3

Posted

Jan 11, 2022

Jian-Fei Bai, Jianbo Tang, Xiaolong Gao, Zhi-Jiang Jiang, Jia Chen, Zhanghua Gao

Transition Metal Catalyst Free Cross-Coupling Reaction of Tertiary Propargylic Alcohols with Hetero-Areneboronic Acids

10.26434/chemrxiv-2021-rbm7n-v3

Posted

Jan 11, 2022

Mingjian Wen, Samuel M. Blau, Xiaowei Xie, Shyam Dwaraknath, Kristin A. Persson

Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining

10.26434/chemrxiv-2021-xr8tf-v2

Posted

Jan 11, 2022

Fabian Bauch, Chuanding Dong, Stefan Schumacher

Protonation-Induced Charge Transfer and Polaron Formation in Organic Semiconductors Doped by Lewis Acids

10.26434/chemrxiv-2022-b1qp5

Posted

Jan 11, 2022

Thomas Jamnik, Mira Flasch, Dominik Braun, Yasmin Fareed, Daniel Wasinger, David Seki, David Berry, Angelika Berger, Lukas Wisgrill, Benedikt Warth

Next-generation biomonitoring of the early-life chemical exposome in neonatal and infant development

10.26434/chemrxiv-2022-kwv4b

Posted

Jan 11, 2022

Clemens Matt, Rukiya Matsidik, Deborah L. Meyer, Mirjam Schröder, Michael Sommer, Till Biskup

Identifying the "true" repeat unit of a copolymer using time-resolved electron paramagnetic resonance spectroscopy: a case study involving PNDIT2, NDI-T2 and T-NDI-T

10.26434/chemrxiv-2022-jwv10

Posted

Jan 11, 2022

Law

Saying NO To Biometrics

Guru Dev Teeluckdharry

10.33774/coe-2022-wtwvz-v2

Posted

Jan 11, 2022

Leonardo Evaristo de Sousa, Piotr de Silva

Revisiting the Role of Charge Transfer and Local Excitations in Thermally Activated Delayed Fluorescence

10.26434/chemrxiv-2022-pq978

Posted

Jan 12, 2022

Kan Hu, Aoyuan Cheng, Dingcheng Zhou, Yi Luo, Guoqing Zhang

Lipid-Head-Polymer-Tail Chimeric Nanovesicles

10.26434/chemrxiv-2022-lcmdp

Posted

Jan 12, 2022

Elena Alvarez, Maria Romero-Fernandez, Diego Iglesias, Raul Martinez-Cuenca, Obinna Okafor, Astrid Delorme, Pedro Lozano, Ruth Goodridge, Francesca Paradisi, Darren A. Walsh, Víctor Sans

Electrochemical oscillatory baffled reactors fabricated with additive manufacturing for efficient continuous-flow oxidations

10.26434/chemrxiv-2021-nlltl-v2

Posted

Jan 12, 2022

Asfandyar Sikandar, Maria Lopatniuk, Andriy Luzhetskyy, Rolf Müller, Jesko Koehnke

Total In Vitro Biosynthesis of the Thioamitide Thioholgamide and Investigation of the Pathway

10.26434/chemrxiv-2022-4tzsr

Posted

Jan 12, 2022

Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

Jan Řezáč

10.26434/chemrxiv-2022-pl3r8

Posted

Jan 12, 2022

Ashim Nandi, Gershom (Jan M.L.) Martin

Heavy-Atom Tunneling in the Covalent/Dative Bond Complexation of Cyclo[18]carbon–piperidine

10.26434/chemrxiv-2022-dh6bh

Posted

Jan 12, 2022

Márton Nagyházi, Balázs Almási, Ádám Lukács, Attila Bényei, Tibor Nagy, Sándor Kéki, Róbert Tuba

Synthesis and Characterization of Novel PEPPSI type Pd–BICAAC Complexes

10.26434/chemrxiv-2022-0m443

Posted

Jan 12, 2022

Swen Zerebecki, Kai Schott, Soma Salamon, Joachim Landers, Eko Budiyanto, Heiko Wende, Harun Tüysüz, Stephan Barcikowski, Sven Reichenberger

Gradually Fe-doped Co3O4 nanoparticles in 2-propanol and water oxidation catalysis with single laser pulse resolution.

10.26434/chemrxiv-2022-xmh55

Posted

Jan 12, 2022

Farsheed Shahbazi-Raz, Neda Mashhadi, Bukola R. Aremu, Paul Tucci, Justin Binder, John F. Trant

How Impurities Responsible for Recalls Emerge in Hand Sanitizers

10.26434/chemrxiv-2022-3cz25

Posted

Jan 12, 2022

Jesús Lucia-Tamudo, Gustavo Cárdenas, Nuria Anguita-Ortiz, Sergio Díaz-Tendero, Juan J. Nogueira

Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches

10.26434/chemrxiv-2022-629k2

Posted

Jan 12, 2022

Rachel Kapelner, Allie Obermeyer

Protein charge parameters that influence stability and cellular internalization of polyelectrolyte complex micelles

10.26434/chemrxiv-2022-xmnrb

Posted

Jan 12, 2022

Yang Bai, Chao Li, Lunjie Liu, Yuichi Yamaguchi, Bahri Mounib, Haofan Yang, Adrian Gardner, Martijn Zwijnenburg, Nigel Browning, Alexander Cowan, Akihiko Kudo, Andrew Cooper, Reiner Sebastian Sprick

Photocatalytic overall water splitting under visible light enabled by a particulate conjugated polymer loaded with iridium

10.26434/chemrxiv-2022-8vr18

Posted

Jan 12, 2022

Mateusz Dyguda, Anna Skrzyńska, Lesław Sieroń, Łukasz Albrecht

Dearomative Michael addition involving enals and 2-nitrobenzofurans realized under NHC-catalysis

10.26434/chemrxiv-2022-jktz4

Posted

Jan 12, 2022

Michel Wehrhold, Tilmann J Neubert, Tobias Grosser, Kannan Balasubramanian

Highly Durable Graphene Monolayer Electrode on Insulating Substrate under Long-term Hydrogen Evolution Cycling

10.26434/chemrxiv-2022-qbxjs

Posted

Jan 12, 2022

Asymmetric Defluoroallylation of 4-Trifluoromethylpyridines Enabled by Umpolung C-F Bond Activation

Fei-Yu Zhou, Lei Jiao

10.26434/chemrxiv-2022-kk0ww

Posted

Jan 12, 2022

Pingwu Du, Xinyu Zhang, Huiqing Liu, Guilin Zhuang, Shangfeng Yang

An Unexpected Dual-Emissive Luminogen: Tunable Aggregation-Induced Emission with Cyan-White-Red Colors, Stable Inherent Chirality, and Enhanced Chiroptical Property

10.26434/chemrxiv-2022-w343k

Posted

Jan 12, 2022

Ramasamy Shanmugam, B viswanathan

Titanium dioxide is Preferred for Photo-catalytic and PEC Applications: Why?

10.26434/chemrxiv-2022-w6z5d

Posted

Jan 12, 2022

Sumitra Karki, Lucas J. Karas, Xiqu Wang, Judy I. Wu, Ognjen Š. Miljanić

Synthesis and Columnar Organization of Partially Fluorinated Dehydrobenz[18]annulenes

10.26434/chemrxiv-2022-lj6br

Posted

Jan 12, 2022

Melanie Sayuri Dominguez, Seo-young Silvia Kim

Thriving in Graduate School as an International Student: How to Combat the Hidden Costs and Barriers

Posted

Jan 12, 2022

10.33774/apsa-2022-0wqgv

Munusamy Krishnamurthy, Philip Hope, P Ramar, A. A. Boopathi, Srinivasan Sampath, Marc K. Etherington, Alyssa-Jennifer Avestro, debasis samanta

Fullerene-Tetrabenzofluorene (C60-TBF) in Multivalent Photosensitisation for Enhanced ZnO-based Photo-catalysts: Mono vs. Hexakis Adduct

10.26434/chemrxiv-2022-w0hg4

Posted

Jan 13, 2022

Management

Krishna Chandra Jha, Nimananda Rijal

Study on Employment Creation by Hotel Industries: A Case of Five Star Hotels of Kathmandu.

Posted

Jan 13, 2022

10.33774/coe-2022-xnmmz

Raed Toghuj, Bashar AbuAlghanam

The Game of Fluctuating Interests: USA and the Security Architecture in the South China Sea

Posted

Jan 13, 2022

10.33774/coe-2022-3qnkc

Matthias Kuhl, Alex Henning, Lukas Haller, Laura Wagner, Chang-Ming Jiang, Verena Streibel, Ian Sharp, Johanna Eichhorn

Designing multifunctional CoOx layers for efficient and stable electrochemical energy conversion

10.26434/chemrxiv-2022-23ck4

Posted

Jan 13, 2022

Jared Bryce Weaver, Jacek Kozuch, Jacob M. Kirsh, Steven G. Boxer

Nitrile IR intensities characterize electric fields and hydrogen bonding in protic, aprotic, and protein environments

10.26434/chemrxiv-2022-6hqd3

Posted

Jan 17, 2022

Paul Anton Albrecht, Susanne Margot Rupf, Malte Sellin, Johanna Schlögl, Sebastian Riedel, Moritz Malischewski

Increasing the oxidation power of TCNQ by coordination of the fluorinated Lewis acid B(C6F5)3

10.26434/chemrxiv-2022-pjm8s

Posted

Jan 17, 2022

Sergey A. Shteingolts, Adam I. Stash, Vladimir G. Tsirelson, Robert R. Fayzullin

Real-Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields

10.26434/chemrxiv-2022-zdr2h

Posted

Jan 17, 2022

Shitong Wang, Heng Jiang, Yanhao Dong, David Clarkson, He Zhu, Charles Settens, Yang Ren, Thanh Nguyen, Fei Han, Weiwei Fan, So Yeon Kim, Jianan Zhang, Weijiang Xue, Sean Sandstrom, Guiyin Xu, Emre Tekoglu, Mingda Li, Sili Deng, Qi Liu, Steven Greenbaum, Xiulei Ji, Tao Gao, Ju Li

Acid-in-clay electrolyte for wide-temperature-range and long-cycle proton batteries

10.26434/chemrxiv-2022-jlqbb

Posted

Jan 17, 2022

Liang Cheng, Xin Sun, Li Liu

A photo-responsive modulation of trans-zeatin

10.26434/chemrxiv-2022-d5x5j-v2

Posted

Jan 17, 2022

Lauren N. McHugh, Michael F. Thorne, Ashleigh M. Chester, Martin Etter, Krunoslav Užarević, Thomas D. Bennett

Mechanochemically Synthesised Dicyanamide Hybrid Organic-Inorganic Perovskites and their Melt-Quenched Glasses

10.26434/chemrxiv-2022-983h7

Posted

Jan 17, 2022

Martyna Cybularczyk-Cecotka, Jędrzej Predygier, Stefano Crespi, Joanna Szczepanik, Maciej Giedyk

Micellar photocatalysis enables divergent C-H arylation and N dealkylation of benzamides via N-acyliminium cations

10.26434/chemrxiv-2021-fm09s-v2

Posted

Jan 17, 2022

Stephen Ting, Wendy Williams, Abigail Doyle

Oxidative Addition of Aryl Halides to a Ni(I)-Bipyridine Complex

10.26434/chemrxiv-2022-m8xj2

Posted

Jan 17, 2022

Manifestation of Energy and Entropy of Particles in a Box

Mohsen Farshad

10.26434/chemrxiv-2022-r5kr5

Posted

Jan 17, 2022

Economics

Government Intervention in the Education Sector and the Consequences of the Privatisation of Education

Ameya Sathya Kakade

Posted

Jan 17, 2022

10.33774/coe-2022-8495c

David Miller, Ravi Lal, Luca Marchetti, Frances Arnold

Biocatalytic One-Carbon Ring Expansion of Aziridines to Azetidines via a Highly Enantioselective [1,2]-Stevens Rearrangement

10.26434/chemrxiv-2021-8fq9b-v3

Posted

Jan 17, 2022

Maria Storm Thomsen, Andy Sode Anker, Laura Kacenauskaite, Thomas Just Sørensen

We Are Never Ever Getting (back to) Ideal Symmetry: Structure and Luminescence in a Ten-Coordinated Europium(III) Sulfate Crystal

10.26434/chemrxiv-2022-0cbms-v2

Posted

Jan 17, 2022

Taku Shoji, Akari Yamazaki, Ryuzi Katoh, Konomi Shimamura, Rina Sakai, Masafumi Yasunami, Tetsuo Okujima, Shunji Ito

Synthesis, Reactivity, and Properties of Benz[a]azulenes via [8 + 2] Cycloaddition of 2H-cyclohepta[b]furan-2-ones with an Enamine

10.26434/chemrxiv-2022-p2kt2

Posted

Jan 17, 2022

Giovanni Li Manni, Oskar Weser, Niklas Liebermann, Daniel Kats, Ali Alavi

Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach

10.26434/chemrxiv-2022-tjd6j

Posted

Jan 17, 2022

Simone Pezzotti, Federico Sebastiani, Eliane P. van Dam, Sashary Ramos, Valeria Conti Nibali, Gerhard Schwaab, Martina Havenith

Local thermodynamics of alcohols from THz-calorimetry: Spectroscopic fingerprints of entropic loss and enthalpic gain

10.26434/chemrxiv-2022-7wkv6

Posted

Jan 17, 2022

Yingke Wu, Priyadharshini Balasubramanian, Zhenyu Wang, Jaime A. S. Coelho, Mateja Prslja, Martin B. Plenio, Fedor Jelezko, Tanja Weil

Detection of Few Hydrogen Peroxide Molecules using Self-Reporting Fluorescent Nanodiamond Quantum Sensors

10.26434/chemrxiv-2022-3p3sd

Posted

Jan 17, 2022

Yeseul Park, Zohar Eyal, Péter Pekker, Daniel M. Chevrier, Christopher T. Lefèvre, Pascal Arnoux, Jean Armengaud, Caroline L. Monteil, Assaf Gal, Mihály Pósfai, Damien Faivre

Periplasmic bacterial biomineralization of copper sulfide nanoparticles

10.26434/chemrxiv-2022-9q05h-v2

Posted

Jan 17, 2022

Anakuthil Anoop, Venkataraman Ganesh

The Role of Homoaromaticity in the Tropylium-Catalyzed Carboxylic Acid O-H Insertion with Diazoesters

10.26434/chemrxiv-2022-lmskx-v2

Posted

Jan 17, 2022

Sogol Lotfi, Roy Arrieta, Gordon Peterson, Pablo Delgado, Jakoah Brgoch

From simple to complex crystal chemistry in the RE−Au−Tt systems (RE = La, Ce, Pr, Nd, Ho; Tt = Ge, Sn, Pb)

10.26434/chemrxiv-2022-nkj0n

Posted

Jan 17, 2022

Prajakatta Mulay, Cindy Chen, Vijay Krishna

Enzyme-Independent Interaction of Pyridoxal-5’-Phosphate with Cysteine

10.26434/chemrxiv-2022-2mhdr

Posted

Jan 17, 2022

Kerry Wrighton-Araneda, Diego Cortés-Arriagada, Paulina Dreyse, Simon Pascal, Gabriel Canard, Luis Sanhueza

Augmented Magnetic Response and Spin-Transfer in Copper Corrole/Graphene Hybrids - A DFT Study

10.26434/chemrxiv-2022-vxh1x

Posted

Jan 17, 2022

Srijit Mukherjee, Connor Thomas, Ryan Wilson, Emma Simmerman, ShengTing Hung, Ralph Jimenez

Characterizing Dark State Kinetics and Single Molecule Fluorescence of FusionRed and FusionRed-MQ at Low Irradiances

10.26434/chemrxiv-2022-2dr03

Posted

Jan 17, 2022

Wenyao Zhu, Frank Benkwitz, Paul Kilmartin

Alternative Perspective on Rapid Wine Oxidation through Changes in Gas-Phase Volatile Concentrations, Highlighted by Matrix Component Effects

10.26434/chemrxiv-2022-q6pfj

Posted

Jan 17, 2022

Sonja Srdanovic, Zsofia Hegedus, Stuart Warriner, Wilson Andrew

Towards Identification of Protein-Protein Interaction Stabilizers via Inhibitory Peptide-Fragment Hybrids Using Templated Fragment Ligation

10.26434/chemrxiv-2022-wr02f

Posted

Jan 17, 2022

Kieran O'Regan, Ferran Brosa Planella, W. Dhammika Widanage, Emma Kendrick

Thermal-electrochemical parameters of a high energy lithium-ion cylindrical battery

10.26434/chemrxiv-2022-d2q4n

Posted

Jan 17, 2022

Jakub Wagner, Paola Zimmermann Crocomo, Michał Kochman, Adam Kubas, Przemysław Data, Marcin Lindner

TADF/RTP OLED organic emitters based on concaved N-PAHs with tunable intrinsic D-A electronic structure

10.26434/chemrxiv-2021-dt3j3-v2

Posted

Jan 17, 2022

Edward Badding, Suppachai Srisantitham, Dmitriy Lukoyanov, Brian Hoffman, Daniel Suess

Connecting the Geometric and Electronic Structures of the Nitrogenase Iron–Molybdenum Cofactor through Site-selective Labeling

10.26434/chemrxiv-2022-m57j9

Posted

Jan 17, 2022

Kejian Qu, Hrishikesh Bale, Zachary Riedel, Junehu Park, Leilei Yin, Andre Schleife, Daniel Shoemaker

Morphology and growth habit of a new flux-grown layered semiconductor KBiS2 revealed by diffraction-contrast tomography

10.26434/chemrxiv-2022-qjs5v

Posted

Jan 17, 2022

Anton Guryev, Florian Schuster, Svetlana Tsogoeva

Light-driven catalyst-free access to phthalazines: Merging two metal-free domino reactions in one-pot

10.26434/chemrxiv-2022-j4xvz

Posted

Jan 17, 2022

Etienne Palos, Eleftherios Lambros, Steven Swee, Jie Hu, Saswata Dasgupta, Francesco Paesani

Assessing the Interplay Between Functional-Driven and Density-Driven Errors in DFT Models of Water

10.26434/chemrxiv-2022-rt0m8

Posted

Jan 17, 2022

Nan Jia, Arthur Daignault Bouchard, Tianyang Deng, Leon Torres de Oliveira, André Bégin-Drolet, Jesse Greener

Disposable spectrofluidic devices for attenuated total reflection infrared spectroscopy: characterization sensitivity, spatial resolution and generally applicable to multiple device types

10.26434/chemrxiv-2022-cmpvm

Posted

Jan 17, 2022

Lingling Gong, Mehran Abbaszadeh Amirdehi, Jayesh Sonawane, Nan Jia, Leon Torres de Oliveira, Jesse Greener

A biomembrane grown in situ for improved microfluidic microbial fuel cell performance using a pure culture Geobacter sulfurreducens electroactive biofilm

10.26434/chemrxiv-2022-kx69l

Posted

Jan 17, 2022

Elizabeth Holton, Natalie Sims, Kishore Jagadeesan, Richard Standerwick, Barbara Kasprzyk-Hordern

Quantifying community-wide antimicrobials usage via wastewater-based epidemiology

10.26434/chemrxiv-2022-pdsf4

Posted

Jan 17, 2022

Milan Finn Wesseler, Mathias Nørbæk Johansen, Aysel Kiziltay, Kim Mortensen, Niels Bent Larsen

Optical 4D oxygen mapping of microperfused tissue models with tunable in vivo-like 3D oxygen microenvironments

10.26434/chemrxiv-2022-fdsdx

Posted

Jan 17, 2022

Vyshnavi Vennelakanti, Rimsha Mehmood, Heather Kulik

Are Vanadium Intermediates Suitable Mimics in Non-Heme Iron Enzymes? An Electronic Structure Analysis

10.26434/chemrxiv-2022-sgxr4

Posted

Jan 17, 2022

Elena Fernandez, Oriol Salvado, Sara Gonzalez

Transition metal and radical free 1,2-dicarbofunctionalisation of 1,1-arylboryl alkenes through dual C(sp3)-C(sp3) bond formation

10.26434/chemrxiv-2022-vrsfr

Posted

Jan 17, 2022

Jan Felber, Lena Poczka, Karoline Scholzen, Lukas Zeisel, Martin S. Maier, Sander Busker, Ulrike Theisen, Christina Brandstädter, Katja Becker, Elias Arnér, Julia Ahlfeld, Oliver Thorn-Seshold

Cyclic 5-Membered Disulfides Are Not Selective Substrates of Thioredoxin Reductase, but Are Opened Nonspecifically

10.26434/chemrxiv-2022-12k2f-v2

Posted

Jan 17, 2022

Alexander Pomberger, Antonio Pedrina McCarthy, Ahmad Khan, Simon Sung, Connor Taylor, Matthew Gaunt, Lucy Colwell, David Walz, Alexei Lapkin

The Effect of Chemical Representation on Active Machine Learning Towards Closed-Loop Optimization

10.26434/chemrxiv-2022-htmn0-v2

Posted

Jan 17, 2022

Ewa Golas, Leslie Glasser, Harold A. Scheraga

Steered Molecular Dynamics Study of the Age-related Stiffening of the Crystalline Lens

10.26434/chemrxiv-2022-jz11p

Posted

Jan 17, 2022

Yang Yang, Yunyun Xu, Yuhe Yang, Qian Shi, Andrew Ward, Wei Wang

An infectious virus-like particle built on a programmable icosahedral DNA framework

10.26434/chemrxiv-2022-20s93

Posted

Jan 17, 2022

John V. Kane, Ian G. Anson

Shot To Win: Electoral Prospects and Republicans' Openness to the COVID-19 Vaccine

Posted

Jan 18, 2022

10.33774/apsa-2022-dh0hj

Chonghuan Zhang, Alexei Lapkin

Hybridizing organic chemistry and synthetic biology reaction networks for optimizing synthesis routes

10.26434/chemrxiv-2022-hh2nr

Posted

Jan 18, 2022

Kang Wang, Saisai Yan, Ting Han, Qian Wu, Neng Yan, Miaomiao Kang, Jinyin Ge, Dong Wang, Ben Zhong Tang

Cascade C‒H-Activated Polyannulations toward Ring-Fused Heteroaromatic Polymers for Intracellular pH Mapping and Cancer Cell Killing

10.26434/chemrxiv-2022-tt8fm

Posted

Jan 18, 2022

Kevin N. Baumann, Tim Schröder, Prashanth S. Ciryam, Diana Morzy, Philip Tinnefeld, Tuomas P. J. Knowles, Silvia Hernández-Ainsa

DNA-Liposome Hybrid Carriers for Triggered Cargo Release

10.26434/chemrxiv-2022-x731g-v2

Posted

Jan 18, 2022

Weiguang Zhou, Yanping Zhang, Mathieu Salanne

Effects of fluoride salt addition to the physico-chemical properties of the MgCl2-NaCl-KCl heat transfer fluid : a molecular dynamics study

10.26434/chemrxiv-2021-kjqcx-v2

Posted

Jan 18, 2022

Phong Quach, Jesse Hsu, Ivan Keresztes, Brett Fors, Tristan Lambert

Metal–Free Ring–Opening Metathesis Polymerization with Hydrazonium Initiators

10.26434/chemrxiv-2022-q8n0b

Posted

Jan 18, 2022

Virag Sagi-Kiss, Yufeng Li, Matthew Carey, Sarah Grover, Karsten Siems, Francesca Cirulli, Alessandra Berry, Chiara Musillo, Ian Wilson, Elizabeth Want, Jacob Bundy

Ion-pairing chromatography and amine derivatization provide complementary approaches for the targeted UPLC-MS analysis of the polar metabolome

10.26434/chemrxiv-2021-j9w16-v2

Posted

Jan 18, 2022

Paul Riehl, Jesmine Lim, James Finnigan, Simon Charnock, Todd Hyster

An Efficient Synthesis of the Bicyclic Darunavir Side Chain Using Chemoenzymatic Catalysis

10.26434/chemrxiv-2022-rv8qh-v2

Posted

Jan 18, 2022

Liang-Qiu Lu, Wen-Jing Xiao, Xuan Jiang, Wei Xiong, Shuang Deng, Fu-Dong Lu, Yue Jia, Qian Yang, Li-Yuan Xue, Xiaotian Qi, Jon A. Tunge

Construction of axial chirality via asymmetric radical trapping by cobalt under visible light

10.26434/chemrxiv-2022-v708l

Posted

Jan 18, 2022

Juan-Pablo Correa-Baena, Jacob Vagott, Kathryn Bairley, Carlo Andrea Riccardo Perini, Andres Felipe Castro Mendez, Juanita Hidalgo, Sarah Lombardo, Josh Kacher, Barry Lai

PbI2 nanocrystal growth by atomic layer deposition of Pb(tmhd)2 and HI

10.26434/chemrxiv-2022-0nq0v

Posted

Jan 18, 2022

Divergent Synthesis of Indolenine and Indoline Ring Systems by Palladium-Catalyzed Asymmetric Dearomatization of Indoles

Dong Gao, Lei Jiao

10.26434/chemrxiv-2021-t61fx-v2

Posted

Jan 18, 2022

Joseph Dale, Samuel Petcher, Tom Hasell

Dark Sulfur: Quantifying unpolymerized sulfur in inverse vulcanized polymers

10.26434/chemrxiv-2022-j2k5q

Posted

Jan 18, 2022

Tobias Binninger, Marie-Liesse Doublet

The Ir–OOOO–Ir Transition State and the Mechanism of the Oxygen Evolution Reaction on IrO2(110)

10.26434/chemrxiv-2022-038b3

Posted

Jan 18, 2022

Joseph F. Woods, Lucía Gallego, Pauline Pfister, Mounir Maaloum, Andreas Vargas Jentzsch, Michel Rickhaus

Shape-Assisted Self-Assembly

10.26434/chemrxiv-2022-7f103

Posted

Jan 18, 2022

Paige Moncure, Zoe Simon, Jill Millstone, Jennifer Laaser

The relationship between gel mesh and particle size in determining nanoparticle diffusion in hydrogel nanocomposites

10.26434/chemrxiv-2022-vq7tt

Posted

Jan 18, 2022

Magdalena Heiland, Ratnadip De, Sven Rau, Benjamin Dietzek-Ivanšić, Carsten Streb

Not that innocent – ammonium ions boost homogeneous light-driven hydrogen evolution

10.26434/chemrxiv-2022-l31zf

Posted

Jan 18, 2022

Michael Fischer, Carlos Bornes, Luís Mafra, João Rocha

Elucidating the germanium distribution in ITQ-13 zeolites by density functional theory

10.26434/chemrxiv-2021-3n170-v2

Posted

Jan 18, 2022

Tomohiko Nishiuchi, Seito Aibara, Takuya Yamakado, Ryo Kimura, Shohei Saito, Hiroyasu Sato, Takashi Kubo

Sterically Frustrated Aromatic Enes with Various Colors Originating from Multiple Folded and Twisted Conformations in Crystal Polymorphs

10.26434/chemrxiv-2022-c69w8

Posted

Jan 18, 2022

Poisoning density functional theory with benchmark sets of difficult systems

Tim Gould, Stephen Dale

10.26434/chemrxiv-2022-mwjvk

Posted

Jan 18, 2022

V. Faye McNeill, Richard Corsi, J. Alex Huffman, Do Young Maeng, Cathleen King, Robert Klein, Michael Lamore, Shelly Miller, Nga Lee Ng, Paula Olsiewski, Krystal Pollitt, Rachel Segalman, Alex Sessions, Todd Squires, Sabrina Westgate

Room-Level Ventilation in Schools and Universities

10.26434/chemrxiv-2021-srffp-v3

Posted

Jan 18, 2022

Kin Israel Notarte, Mark Tristan Quimque, Imee Macaranas, Abbas Khan, Adriel Pastrana, Oliver Villaflores, Hans Christian Arturo, Delfin Yñigo Pilapil, Sophia Morgan Tan, Dong-Qing Wei, Arlette Wenzel-Storjohann, Deniz Tasdemir, Yung Hyun Choi, Allan Patrick Macabeo

Flavonoids from Uvaria alba attenuate LPS-induced inflammatory responses by suppressing NF-κB activation in RAW 264.7 macrophages: In silico and in vitro perspectives

10.26434/chemrxiv-2022-276cm

Posted

Jan 19, 2022

Alexander Humeniuk, William Glover

Efficient CPU and GPU implementations of multicenter integrals over long-range operators using Cartesian Gaussian functions

10.26434/chemrxiv-2022-7fv49

Posted

Jan 19, 2022

Zhenguang Zhao, Reem Mousa, Norman Metanis

One-Pot Chemical Protein Synthesis Utilizing Fmoc-Masked Selenazolidine to Address the Redox Functionality of Human Selenoprotein F

10.26434/chemrxiv-2022-fsbk4

Posted

Jan 19, 2022

SHYAM SATHYAMOORTHI, Harshit Joshi

Hydroxyselenylation and Tethered Silanoxyselenylation of Allylic Silanols

10.26434/chemrxiv-2022-xx1zg

Posted

Jan 19, 2022

Ragni Ofstad, Ulrike Böcker, Vibeke Høst, Katinka R. Dankel, Karen Wahlstrøm Sanden, Mona E. Pedersen, Rune Rødbotten

The effect of adding eggshell membrane to emulsified meat models with reduced salt in terms of structure, water-holding, and texture

10.26434/chemrxiv-2022-3fqfh

Posted

Jan 19, 2022

Matija Gatalo, Alejandro Martinez Bonastre, Leonard-Jean Moriau, Harriet Burdett, Francisco Ruiz-Zepeda, Edwin Hughes, Adam Hodgkinson, Martin Šala, Luka Pavko, Marjan Bele, Nejc Hodnik, Jonathan Sharman, Miran Gaberšček

The Importance of Chemical Activation and the Effect of Low Operation Voltage on the Performance of Pt-alloy Fuel Cell Electrocatalysts

10.26434/chemrxiv-2022-ls3vz

Posted

Jan 19, 2022

Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal

O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems

10.26434/chemrxiv-2021-ldqw5-v3

Posted

Jan 19, 2022

Peng Peng, Lin Yang, Akanksha Menon, Nathaniel Weger, Ravi Prasher, Hanna Breunig, Sean Lubner

Techno-economic Analysis of High-Temperature Thermal Energy Storage for On-Demand Heat and Power

10.26434/chemrxiv-2022-3l03r-v2

Posted

Jan 19, 2022

Donatien de Rochambeau, Serhii Hirka, Daniel Saliba, Shaun Anderson, Violeta Toader, Michael Dore, Felix Rizzuto, Maureen McKeague, Hanadi Sleiman

Orthogonal DNA barcodes enable the high-throughput screening of sequence-defined polymers

10.26434/chemrxiv-2022-zms0g

Posted

Jan 19, 2022

Tom D'Arcy, Benjamin Buckley

Organocatalytic Enantioselective Synthesis of Bicy-clo[2.2.2]octenones via Oxaziridinium Catalysed ortho-Hydroxylative Phenol Dearomatization

10.26434/chemrxiv-2022-lv85f

Posted

Jan 19, 2022

Kimberley Chung, Yasaman Mahdavi-Amiri, Christopher Korfmann, Ryan Hili

PhOxi-Seq: Single-nucleotide resolution sequencing of N2-methylation at guanosine in RNA by photoredox catalysis

10.26434/chemrxiv-2022-nx2gg

Posted

Jan 19, 2022

Bryon Drown, Kevin Jooß, Rafael Melani, Cameron Lloyd-Jones, Jeannie Camarillo, Neil Kelleher

Mapping the Proteoform Landscape of Five Human Tissues

10.26434/chemrxiv-2022-svlqz

Posted

Jan 19, 2022

Alen T Mathew, Anurag TK Baidya, Bhanuranjan Das, Rajnish Kumar

N-glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study

10.26434/chemrxiv-2022-5bs5r

Posted

Jan 19, 2022

Maryam Nurhuda, Carole Perry, Matthew Addicoat

Performance of GFN1-xTB for periodic optimization of Metal Organic Frameworks

10.26434/chemrxiv-2022-k5m14

Posted

Jan 19, 2022

Alexander Schäfer, Violeta Vetsova, Erik Schneider, Manfred Kappes, Michael Seitz, Lena Daumann, Patrick Weis

Ion mobility studies of Pyrroloquinoline Quinone Aza-Crown Ether-Lanthanide Complexes

10.26434/chemrxiv-2022-n8lbf

Posted

Jan 20, 2022

Antony Nearchou, Catherine Dejoie, Paul Raithby, Asel Sartbaeva

The structure and location of 18-crown-6 ether in zeolites RHO and ZK-5

10.26434/chemrxiv-2022-c7ldk

Posted

Jan 20, 2022

zayed alassad, Anas Abo Raed, Meital Shema Mizrachi, Mónica Pérez Temprano, Anat Milo

A Metal-free Multicomponent Strategy for Amidine Synthesis

10.26434/chemrxiv-2022-x515d

Posted

Jan 20, 2022

Aluminum Electrodeposition from Chloride-Rich and Chloride-Free Organic Electrolytes

Zaher Slim, Erik Menke

10.26434/chemrxiv-2021-7mfxf-v3

Posted

Jan 20, 2022

Measuring Attitude Towards Chemistry, Biology, and Math at a Hispanic-Serving Institution

Jordan Chang, Erik Menke

10.26434/chemrxiv-2021-fpqst-v3

Posted

Jan 20, 2022

A Theoretical Study of Tridentenes

OHMAE TAKAYUKI OHMAE

10.26434/chemrxiv-2022-1fvp4

Posted

Jan 20, 2022

Topological reference systems

OHMAE TAKAYUKI OHMAE

10.26434/chemrxiv-2022-3tjvp

Posted

Jan 20, 2022

Daniel T. Birdsell, Benjamin M. Adams, Jonathan D. Ogland-Hand, Jeffrey M. Bielicki, Mark R. Fleming, Martin O. Saar

Analytical Approaches for Porous Media Geothermal Power Calculations

10.26434/chemrxiv-2022-93cff

Posted

Jan 20, 2022

Matthew Heaney, Daniel Unruh, Tomce Runcevski

Azo or Not: Crystallographic Insights into β-Naphthol Reds

10.26434/chemrxiv-2022-s8d0f

Posted

Jan 20, 2022

Hana Janeková, Marina Russo, Peter Stacko

Photouncaging of Carboxylic Acids from Cyanine Dyes with Near-Infrared Light

10.26434/chemrxiv-2022-g16fd

Posted

Jan 20, 2022

Pablo Ríos, Matthew S. See, Rex C. Handford, T. Don Tilley

Robust dicopper(I) µ-boryl complexes supported by a dinucleating naphthyridine-based ligand

10.26434/chemrxiv-2022-t86ws

Posted

Jan 20, 2022

Sociology

Yukichika Kawata, Syed Ahmed Salman

Examining the Effect of Religious Opinions of Family and Close Friends on Purchasing Behavior: Comparisons of Five Indian Cities

Posted

Jan 20, 2022

10.33774/coe-2022-b8lrl

Economics

Giampaolo Garzarelli, Lyndal Keeton, Aldo A. Sitoe

RIGHTS REDISTRIBUTION AND COVID-19 LOCKDOWN POLICY

10.33774/coe-2021-4zn2z-v2

Posted

Jan 20, 2022

Ahmed El-Zohry, Bekir Türedir, Abdullah Alsalloum, Partha Maity, Osman Bakr, Boon Ooi, Omar Abdelsaboor

Ultrafast Transient Infrared for Probing Trapping States in Hybrid Perovskite Films

10.26434/chemrxiv-2022-3kptj

Posted

Jan 21, 2022

Meifeng Wang, Gan Zhu, Yiqun Li, Liuqun Gu

Arylboronic Acids Catalyzed Upgrade of Glucosamines for Deoxyfructosazine and Insights on Reaction Mechanism

10.26434/chemrxiv-2021-jmk6d-v4

Posted

Jan 21, 2022

Meifeng Wang, Liyin Zhang, Yiqun Li, Liuqun Gu

Imidazole Promoted Efficient Anomerization of β-D-Glucose Pentaacetate in Solid State and Reaction Mechanism

10.26434/chemrxiv-2021-nhqq2-v5

Posted

Jan 21, 2022

Manxi Yang, Hang Hu, Pei Su, Paul M. Thomas, Jeannie M. Camarillo, Joseph B. Greer, Bryan P. Early, Ryan T. Fellers, Neil L. Kelleher, Julia Laskin

Proteoform-selective imaging of tissues using mass spectrometry

10.26434/chemrxiv-2021-wtjm2-v2

Posted

Jan 21, 2022

Noémie Gil, Baptiste Caron, Didier Siri, Julien Roche, Slim Hadiouch, Douriya Khedaioui, Stephane Ranque, Carole Cassagne, Damien Montarnal, Didier Gigmes, Catherine Lefay, Yohann Guillaneuf

Degradable Polystyrene via the Cleavable Comonomer Approach

10.26434/chemrxiv-2022-78t5s

Posted

Jan 21, 2022

Katrine Svane, Jan Rossmeisl

High-entropy oxides for the oxygen evolution reaction

10.26434/chemrxiv-2022-7wwnh

Posted

Jan 21, 2022

Uttam Ghorai, Ashadul Adalder, Sourav Paul, Biswajit Ghorai, Samadhan Kapse, Ranjit Thapa, Abharana N

Electrocatalytic Oxidation of Dinitrogen to Nitric Acid via Direct Ten–Electron Transfer Using Manganese Phthalocyanine

10.26434/chemrxiv-2022-gcq4k

Posted

Jan 21, 2022

Huseyin Tunc, Serdar Durdagi, Murat Sari, Seyfullah Kotil

ANN-based Drug-isolate-fold-change model predicting the resistance profiles of HIV-1 protease inhibitors

10.26434/chemrxiv-2022-h5krl

Posted

Jan 21, 2022

Max Worthington, Ismi Yusrina Muhti, Maximilian Mann, Zhongfan Jia, Anthony Miller, Justin Chalker

Modelling mercury sorption of a polysulfide coating made from sulfur and limonene

10.26434/chemrxiv-2022-ss450

Posted

Jan 21, 2022

Karolis Norvaisa, John E. O'Brien, Irina Osadchuk, Brendan Twamley, Victor Borovkov, Mathias O. Senge

Importance of Molecular Symmetry for Enantiomeric Excess Recognition by NMR

10.26434/chemrxiv-2022-xg9bd

Posted

Jan 21, 2022

Markus Bursch, Hagen Neugebauer, Sebastian Ehlert, Stefan Grimme

Dispersion Corrected r2SCAN Based Global Hybrid Functionals: r2SCANh, r2SCAN0, and r2SCAN50

10.26434/chemrxiv-2021-cn8lp-v2

Posted

Jan 21, 2022

Life Sciences

Version undefined posted 23 January 2022

Omicron: Possible Origins and Accelerated Mutative Cycle Production

Serge Dolgikh

Posted

Jan 23, 2022

10.33774/coe-2022-46px1

Andrew Thieme, Daniel Korn, Vinicius Alves, Eugene Muratov, Alexander Tropsha

Novel Classification of Mono-Molecular Odorants using Standardized Semantic Profiles

10.26434/chemrxiv-2022-h64sb

Posted

Jan 24, 2022

Ali Rahnamoun, Kurt A. O'Hearn, Mehmet Cagri Kaymak, Zhen Li, Kenneth M. Merz, Jr., Hasan Metin Aktulga

A Polarizable Cationic Dummy Metal Ion Model

10.26434/chemrxiv-2022-1fcdk

Posted

Jan 24, 2022

Dawei Zhang, Xiangrong Li, Yukun Yan, Zihao Rei Gao, Hanwen Wang, Jinsong Zhang, Jun Xiao

Regulating Internal Electric Field by Breaking Symmetry in Polymeric Photocatalysts for Visible-Light-Driven Disinfection

10.26434/chemrxiv-2022-d673f

Posted

Jan 24, 2022

Yoel Negrín-Montecelo, Xiang-Tian Kong, Lucas Besteiro, Enrique Carbo-Argibay, Zhiming Wang, Moisés Pérez-Lorenzo, Alexander Govorov, Miguel Comesana-Hermo, Miguel A. Correa-Duarte

Multimodal Plasmonic Hybrids: Efficient and Selective Photocatalysts

10.26434/chemrxiv-2021-9nsft-v2

Posted

Jan 24, 2022

Jingjing Yu, Da'wei Qi, Ermei Mäkilä, Lippo Lassila, Anastassios Papageorgiou, Markus Peurla, Jessica Rosenholm, Zhao Zhao, Pekka Vallittu, Sirpa Jalkanen, Chunman Jia, Jianwei Li

Supramolecular Plastics Processed from Small Molecule-based Coacervates

10.26434/chemrxiv-2022-snwcn

Posted

Jan 24, 2022

Jaime A. S. Coelho, Joao M. J. M. Ravasco

Data-Driven Identification of Metal-free Orthogonal Bioorthogonal Cycloaddition Pairs

10.26434/chemrxiv-2022-tqh6t

Posted

Jan 24, 2022

MdMubarak Hossain, Aslam Shaikh, Jules Moutet, thomas Gianetti

Photoredox α-Arylation of cyclic ketones

10.26434/chemrxiv-2021-gsq6s-v3

Posted

Jan 24, 2022

Bart van Straten, Brian Tantuo, Jenny Dankelman, Nicolaas (H.) Sperna Weiland, Bendiks-Jan Boersma, Tim Horeman

Reprocessing Zamak laryngoscope blades into new instrument parts; an ‘all-in-one’ experimental study

10.26434/chemrxiv-2022-mkjl9-v2

Posted

Jan 24, 2022

Eric R. Hantz, Steffen Lindert

Actives-Based Receptor Selection Strongly Increases Success Rate in Structure-Based Drug Design and Leads to Identification of 22 Unique Potent Cancer Inhibitors

10.26434/chemrxiv-2022-gjcxs

Posted

Jan 24, 2022

Matthew Tamasi, Roshan Patel, Carlos Borca, Shashank Kosuri, Heloise Mugnier, Rahul Upadhya, N. Sanjeeva Murthy, Michael Webb, Adam Gormley

Machine Learning on a Robotic Platform for the Design of Polymer-Protein Hybrids

10.26434/chemrxiv-2022-x2qdz

Posted

Jan 24, 2022

Zheng Pei, Yuezhi Mao, Yihan Shao, Wanzhen Liang

Analytic High-Order Energy Derivatives for Metal Nanoparticle-Mediated Infrared and Raman Scattering Spectra within the Framework of Quantum Mechanics/Molecular Mechanics Model with Induced Charges and Dipoles

10.26434/chemrxiv-2022-dwdp4

Posted

Jan 24, 2022

Karl Rönnby, Henrik Pedersen, Lars Ojamäe

Surface structures from NH3 chemisorption in CVD and ALD of AlN, GaN and InN films

10.26434/chemrxiv-2022-vd4v1

Posted

Jan 24, 2022

Míriam Pujals, Tània Pèlachs, Carles Fuertes-Espinosa, Teodor Parella, Marc Garcia-Borràs, Xavi Ribas

Regioselective access to orthogonal Diels-Alder C60 bis-adducts and tris-heteroadducts via avant-garde supramolecular mask strategy

10.26434/chemrxiv-2022-ckrjp

Posted

Jan 25, 2022

Kevin Carter-Fenk, John Herbert

Appraisal of dispersion damping functions for the effective fragment potential method

10.26434/chemrxiv-2022-hngjc

Posted

Jan 25, 2022

Georgios Alachouzos, Albert M. Schulte, Anirban Mondal, Wiktor Szymanski, Ben L. Feringa

Computational Design, Synthesis and Photochemistry of Cy7-PPG, an Efficient NIR-activated Photolabile Protecting Group for Therapeutic Applications

10.26434/chemrxiv-2022-4kmm4

Posted

Jan 25, 2022

Roberto Fernandez-Maestre, Markus Doerr

On the Separation of Enantiomers by Drift Tube Ion Mobility Spectrometry

10.26434/chemrxiv-2022-90b49-v2

Posted

Jan 25, 2022

Sarveswara Rao Vangala, Navneet Bung, Sowmya Ramaswamy Krishnan, Arijit Roy

An Interpretable Machine Learning model for Selectivity of Small Molecules against Homologous Protein Family

10.26434/chemrxiv-2022-nzszj-v2

Posted

Jan 25, 2022

Matthew Heaney, Laxmi Adhikari, Asher Siegel, Kyle Pekar, Jonathan Lefton, Claire Lamberti, Pokpong Rungthanaphatsophon, Justin R. Walensky, Gary Baker, Tomce Runcevski

Deep eutectic solvents comprising creatine and citric acid and their hydrated mixtures

10.26434/chemrxiv-2022-gb47v

Posted

Jan 25, 2022

Jonathan Fine, Prageeth R Wijewardhane, Sheik Dawood Beer Mohideen, Katelyn Smith, Jameson Bothe, Yogita Krishnamachari, Alexandra Andrews, Peter Wuelfing, Yong Liu, Gaurav Chopra

Learning relationships between chemical and physical stability for drug development

10.26434/chemrxiv-2022-bxlbr

Posted

Jan 25, 2022

Computer Science

Itamaracá: A Novel Simple Way to Generate Pseudo-random Numbers

Daniel Henrique Pereira

Posted

Jan 25, 2022

10.33774/coe-2022-zsw6t

Marek Martínek, Lucie Ludvíková, Mária Šranková, Rafael Navrátil, Lucie Muchová, Jiří Huzlík, Libor Vítek, Petr Klán, Peter Šebej

Photochemistry of Common Xanthene Fluorescent Dyes as Efficient Visible-light Activatable CO-Releasing Molecules

10.26434/chemrxiv-2022-pn3x0

Posted

Jan 25, 2022

Marc Lehr, Tjorge Neumann, Christian Näther, Anna McConnell

M-CPOnes: Transition Metal Complexes with Cyclopropenone-Based Ligands for Light-Triggered Carbon Monoxide Release

10.26434/chemrxiv-2022-t0bw6

Posted

Jan 25, 2022

Ruibin Liang, Amirhossein Bakhtiiari

Effects of enzyme-ligand interactions on the photoisomerization of a light-regulated chemotherapeutic drug

10.26434/chemrxiv-2022-k2j3h

Posted

Jan 25, 2022

Vladimir L. Solozhenko, Samir F. Matar

Polymorphism of boron phosphide: Theoretical and experimental assessments

10.26434/chemrxiv-2022-kmh23

Posted

Jan 25, 2022

Jason Madinya, Charles Sing

Hybrid Field Theory and Particle Simulation Model of Polyelectrolyte-Surfactant Coacervation

10.26434/chemrxiv-2022-632cr

Posted

Jan 25, 2022

Grigorii Skorupskii, Khoa N. Le, Dmitri Leo M. Cordova, Luming Yang, Tianyang Chen, Christopher H. Hendon, Maxx Q. Arguilla, Mircea Dincă

Porous lanthanide metal-organic frameworks with metallic conductivity

10.26434/chemrxiv-2022-qwglr

Posted

Jan 25, 2022

Panpan Li, Aixin Song, Jingcheng Hao, Xu Wang

Feedback-Controlled Topological Reconfiguration of Molecular Assemblies for Programming Supramolecular Structures

10.26434/chemrxiv-2022-7nh6d

Posted

Jan 25, 2022

Speak of the Devil and (S)he Appears: The Role of Academic Administrators During Graduate School and Beyond

Lauren Bell

Posted

Jan 25, 2022

10.33774/apsa-2022-fz7ph

Sierra Davis Thomander, Andrea Malji

Religious Minorities and the Graduate School Experience

Posted

Jan 25, 2022

10.33774/apsa-2022-2bvb6

Zoe Nemerever, Bianca Rubalcava

Serving as a Graduate Teaching Assistant: Tips and Strategies

Posted

Jan 25, 2022

10.33774/apsa-2022-kq0gw

Angie Torres-Beltran, Cameron Mailhot, Elizabeth Dorssom, Christina Boyes

Show Me the Money: Information, Strategies, and Guidelines for Applying to External Grants and Fellowships in Graduate School

Posted

Jan 25, 2022

10.33774/apsa-2022-4zsv9

Dale Mineshima-Lowe, Pablo Biderbost, Guillermo Boscan Carrasquero

Weighing Up the Options. Adventure of an Academic Career Outside of the US?

Posted

Jan 25, 2022

10.33774/apsa-2022-1r4qw

Maya Novak-Herzog, Alisson Rowland, Kimberly Saks McManaway, Tabitha Bonilla

Gender and the Political Science Graduate Experience: When Leaning In Isn't Enough

Version undefined posted 26 January 2022

Posted

Jan 26, 2022

10.33774/apsa-2022-ttcd4

William O'Brochta, Lori Poloni-Staudinger

You have an academic job offer…Now what? Negotiating advice from two perspectives

Version undefined posted 26 January 2022

Posted

Jan 26, 2022

10.33774/apsa-2022-p211j

Noora Aho, Pavel Buslaev, Anton Jansen, Paul Bauer, Gerrit Groenhof, Berk Hess

Scalable Constant pH Molecular Dynamics in GROMACS

10.26434/chemrxiv-2022-n025t-v2

Posted

Jan 27, 2022

Yuxin Gong, Lei Su, Zhaodong Zhu, Yang Ye, Hegui Gong

Thermal Functionalization of Alkanes with Carbon Electrophiles

10.26434/chemrxiv-2022-ld189

Posted

Jan 27, 2022

Jialu Zhang, Yunyun Xu, Miao Sun, Siwen Liu, Shuang Wan, Honglin Chen, Chaoyong Yang, Yang Yang, Yanling Song

Spatially patterned neutralizing icosahedral DNA nanocage for efficient SARS-CoV-2 blocking

10.26434/chemrxiv-2022-tz4mz

Posted

Jan 27, 2022

Eva Vos, Sean J. Hoehn, Sarah E. Krul, Carlos E. Crespo-Hernández, Jesús González-Vázquez, Inés Corral

Disclosing the role of C4-oxo substitution in the photochemistry of DNA and RNA pyrimidine monomers: Formation of photoproducts from the vibrationally-excited ground state

10.26434/chemrxiv-2022-qmnkv

Posted

Jan 27, 2022

Patrick Harders, Thomas Griebenow, Artjom Businski, Anton Kaus, Lorenz Pietsch, Christian Näther, Anna McConnell

The Dynamic Covalent Chemistry of Amidoboronates: Tuning the rac5/rac6 Ratio via the B-N and B-O Dynamic Covalent Bonds

10.26434/chemrxiv-2022-b7s0p

Posted

Jan 27, 2022

Akash Raman, Pablo Peñas, Devaraj van der Meer, Detlef Lohse, Han Gardeniers, David Fernández Rivas

Potential response of single successive constant-current-driven electrolytic hydrogen bubbles spatially separated from the electrode

10.26434/chemrxiv-2022-d7mcg

Posted

Jan 27, 2022

Adrian Romero-Rivera, Marina Corbella, Antonietta Parracino, Wayne M. Patrick, Shina Caroline Lynn Kamerlin

Complex Loop Dynamics Underpin Activity, Specificity and Evolvability in the (βα)8 Barrel Enzymes of Histidine and Tryptophan Biosynthesis

10.26434/chemrxiv-2022-54qd3

Posted

Jan 27, 2022

Fazel Zare Bidoky, Daniel Frisbie

Sub-3V, MHz-Class Electrolyte-Gated Transistors and Inverters

10.26434/chemrxiv-2022-14qhq

Posted

Jan 27, 2022

Martin Klajmon, Ctirad Cervinka

Does Explicit Polarizability Improve Molecular Dynamics Predictions of Glass Transition Temperatures of Ionic Liquids?

10.26434/chemrxiv-2022-1c4qh

Posted

Jan 27, 2022

Fujita Takehiro, Kei Terayama, Masato Sumita, Ryo Tamura, Yasuyuki Nakamura, Masanobu Naito, Koji Tsuda

Rediscovering Armstrong’s quinoid theory with machine learning using quantum chemistry

10.26434/chemrxiv-2022-2w3t5

Posted

Jan 27, 2022

Zachariah Berkson, Moritz Bernhardt, Simon Schlapansky, Mathis Benedikter, Michael Buchmeiser, Gregory Price, Glenn Sunley, Christophe Copéret

Olefin-surface interactions: a key activity parameter in silica-supported olefin metathesis catalysts

10.26434/chemrxiv-2021-pgxq1-v2

Posted

Jan 27, 2022

César Leroy, Thomas-Xavier Métro, Ivan Hung, Zhehong Gan, Christel Gervais, Danielle Laurencin

From operando Raman mechanochemistry to "NMR crystallography": understanding the structures and interconversion of Zn-terephthalate networks using selective 17O-labelling.

10.26434/chemrxiv-2021-mkkfv-v2

Posted

Jan 27, 2022

Ewa Surmiak, Katarzyna Kubica, Atilio Reyes Romero, Jacek Plewka, Ismael Rodriguez, Katarzyna Magiera-Mularz, Alexander Domling, Tad Holak

Computer- and NMR-aided design of small-molecule inhibitors of the Hub1 protein

10.26434/chemrxiv-2022-7859b

Posted

Jan 27, 2022

Dennis Svatunek, Martin Wilkovitsch, Lea Hartmann, Kendall Houk, Hannes Mikula

Uncovering the key role of distortion in tetrazine ligations guides the design of bioorthogonal tools that defy the reactivity/stability tradeoff

10.26434/chemrxiv-2021-vnwzk-v2

Posted

Jan 27, 2022

Jordi Soler, Sebastian Gergel, Stephan Hammer, Marc Garcia-Borràs

Enzymatic control over reactive intermediates enables direct oxidation of alkenes to carbonyls by a P450 iron-oxo species

10.26434/chemrxiv-2022-6lpjf

Posted

Jan 27, 2022

Eugene F. Douglass Jr., Chad J. Miller

A comprehensive kinetic model for ternary complex catalysis

10.26434/chemrxiv-2021-wgn82-v2

Posted

Jan 27, 2022

Tin. V. T. Nguyen, Jerome Waser

Direct Light Activation of Hypervalent Iodine Reagents: Substrate-Controlled C-C or C-H Alkynylation of Cyclopropanes

10.26434/chemrxiv-2022-vf5gm

Posted

Jan 27, 2022

Mingyuan Xu, Weifeng Huang, Min Xu, Jinping Lei, Hongming Chen

3D conformational generative models for biological structures using graph information embedded relative coordinates

10.26434/chemrxiv-2022-zrs8b

Posted

Jan 27, 2022

Nicole Fillafer, Henning Kuper, Andreas Schaate, Sonja Locmelis, Joerg August Becker, Yaşar Krysiak, Sebastian Polarz

Design of Active Defects in Semiconductors: 3D Electron Diffraction Revealed Novel Organometallic Lead Bromide Phases Containing Ferrocene as Redox Switches

10.26434/chemrxiv-2022-4595g

Posted

Jan 27, 2022

How much technological progress is needed to make solar hydrogen cost-competitive?

Jacob Schneidewind

10.26434/chemrxiv-2022-nrv2z

Posted

Jan 27, 2022

Pepijn Moerman, Momcilo Gavrilov, Taekjip Ha, Rebecca Schulman

Catalytic DNA Polymerization Can Be Expedited by Active Product Release

10.26434/chemrxiv-2022-3k98v

Posted

Jan 27, 2022

Christopher Macaulay, Mary McThomas, Alisson Rowland

Selecting an Advisor: Professional and Personal Considerations

Posted

Jan 27, 2022

10.33774/apsa-2022-9c1fq

Tongwei Wu, Marko Melander, Karoliina Honkala

Coadsorption of NRR and HER intermediates determines the performance of Ru-N4 towards electrocatalytic N2 reduction

10.26434/chemrxiv-2021-38gkc-v2

Posted

Jan 28, 2022

Girish Suresh Yedase, Avishek Kumar Jha, Veera Reddy Yatham

Visible-light enabled C(sp3)–C(sp2) cross-electrophile coupling via synergistic nickel and halogen-atom transfer (XAT) catalysis

10.26434/chemrxiv-2022-1tv13

Posted

Jan 28, 2022

Sławomir Antonii Bojarowski, Barbara Gruza, Damian Trzybiński, Radosław Kamiński, Anna Agnieszka Hoser, Prashant Kumar, Krzysztof Woźniak, Paulina Maria Dominiak

New refinement strategies for pseudoatom databank - towards wider range of application

10.26434/chemrxiv-2022-l5ql7

Posted

Jan 28, 2022

Tanmay Rit, Tapas Ghosh, Mukesh K. Patidar, Apurba K. Das

Dynamic Multicomponent Reactions Directed Self-assembled G-quadruplex Inherent Antibacterial Hydrogel

10.26434/chemrxiv-2022-kfrhc

Posted

Jan 28, 2022

Ula von Mentzer, Tilia Selldén, Loise Råberg, Gizem Erensoy, Anna-Karin Hultgård-Ekwall, Alexandra Stubelius

Synovial Fluid Profile Dictates Nanopracticle Uptake into Cartilage- Implications of the Protein Corona for Novel Arthitis Treatments

10.26434/chemrxiv-2021-jhpfd-v4

Posted

Jan 28, 2022

Tomohiko Nishiuchi, Daisuke Ishii, Seito Aibara, Takashi Kubo

Synthesis, Properties and Chemical Modification of a Persistent Triisopropylsilylethynyl Substituted Tri(9-anthryl)methyl Radical

10.26434/chemrxiv-2022-xrqmb

Posted

Jan 28, 2022

Thibaud Rossel, Aria Bieri

Women in science: Towards a copper-azophloxine inorganic complex for the selective naked-eye detection of pyrophosphate in water

10.26434/chemrxiv-2022-0t1l5

Posted

Jan 28, 2022

Markus Müller, Konstantin Niemeyer, Nicole Urban, Navin K. Ojha, Frank Zufall, Trese Leinders-Zufall, Michael Schaefer, Oliver Thorn-Seshold

BTDAzo - a photoswitchable TRPC5 channel activator

10.26434/chemrxiv-2022-hvh6b

Posted

Jan 28, 2022

Yohei Kondo, Yutaro Saito, Tomohiro Seki, Yoichi Takakusagi, Jumpei Morimoto, Hiroshi Nonaka, Koichiro Miyanishi, Wataru Mizukami, Makoto Negoro, Abdelazim Elsayed Elhelaly, Fuminori Hyodo, Masayuki Matsuo, Natarajan Raju, Rolf Swenson, Murali C. Krishna, Kazutoshi Yamamoto, Shinsuke Sando

Structure-based relaxation analysis reveals C-terminal [1-13C]glycine-d2 in peptides has long spin-lattice relaxation time that is applicable to in vivo hyperpolarized magnetic resonance studies

10.26434/chemrxiv-2022-tfkk1

Posted

Jan 28, 2022

Riddhi Golwankar, Amit Kumar, Victor Day, James Blakemore

Revealing the Influence of Diverse Secondary Metal Cations on Redox-Active Palladium Complexes

10.26434/chemrxiv-2022-mmdn6-v2

Posted

Jan 28, 2022

Sayan Ray, Subhajit Mondal, Santanu Mukherjee

Enantioselective Synthesis of [3]-Ladderanol through a Late-Stage Organocatalytic Desymmetrization

10.26434/chemrxiv-2022-cggpz

Posted

Jan 28, 2022

Mansoor Ani Najeeb, Rodolfo Keesey, Margaret Zeile, Venkateswaran Shekar, Zhi Li, Nicholas Leiby, Matthias Zeller, Emory Chan, Joshua Schrier, Alexander Norquist

A spatiotemporal route to understanding metal halide perovskite crystallization

10.26434/chemrxiv-2022-clc3z

Posted

Jan 28, 2022

Biswajit Sadhu, Aurora E. Clark

Molecular Dynamics and Network Analysis Reveal the Contrasting Roles of Polar Solutes Within Organic Phase Amphiphile Aggregation

10.26434/chemrxiv-2021-cd724-v3

Posted

Jan 28, 2022

Amanda Studinger, Loredana Valenzano-Slough

Energetic Competition in the Complexation Affinity of Paracetamol with Water and Oxalic Acid

10.26434/chemrxiv-2022-zfmdl

Posted

Jan 28, 2022

Hua-Chen Lin, Gary Knox, Colin Pearson, Veronica Carta, Thomas Snaddon

A Pd–H/Isothiourea Cooperative Catalysis Approach to anti-Aldol Motifs: Enantioselective -Alkylation of Esters with Oxyallenes

10.26434/chemrxiv-2022-vl0jb

Posted

Jan 28, 2022

Daniel Bůžek, Karel Škoch, Soňa Ondrušová, Matouš Kloda, Dmytro Bavol, Andrii Mahun, Libor Kobera, Kamil Lang, Michael G. S. Londesborough, Jan Demel

“Activated Borane” – A Porous Borane Cluster Network

10.26434/chemrxiv-2022-nx92n

Posted

Jan 28, 2022

Manish Gupta, Andrew Chan, Michael Sullivan, Rupal Gupta

Trace Measurements of Ethylene Oxide using Cavity-enhanced Absorption Spectrometry near 3066 cm-1

10.26434/chemrxiv-2022-sls20

Posted

Jan 28, 2022

Saikat Roy, Anakuthil Anoop

Insights into the active catalyst formation in palladium catalyzed coupling reaction from di-nuclear palladium acetate: A DFT study

10.26434/chemrxiv-2022-px0fd

Posted

Jan 28, 2022

Common Retrospective Economic Perception Items Are Noisy But Broadly Reliable

Jack Bailey

Posted

Jan 28, 2022

10.33774/apsa-2022-239hg

Henglu Xu, Raffaela Cabriolu, Berend Smit

On the effects of the degrees of freedom on calculating diffusion properties in nanoporous materials

10.26434/chemrxiv-2022-612pc

Posted

Jan 31, 2022

Guoliang Liu, Chunqing Ji

Synthesis of 5, 6, 11, 12-tetrahyroindolo[3,2-b]carbazole-based dicarboxylate acid for MOFs fabrication via in-situ oxidative dehydrogenation

10.26434/chemrxiv-2022-h2fqj

Posted

Jan 31, 2022

Marcel Staar, Steffi Henke, Wulf Blankenfeldt, Anett Schallmey

Biocatalytically active and stable cross-linked enzyme crystals of halohydrin dehalogenase HheG by protein engineering

10.26434/chemrxiv-2022-201jz

Posted

Jan 31, 2022

Nankun Xiong, Anyan Wang, Tengbao Xie, Tianbao Hu, Qiang Chen, Qiang Zhao, Gang Li

Facile and Low-Waste Self-Digitization of Samples by Oil-Triggered, Template-Confined Dewetting on a Networked Microwell Array

10.26434/chemrxiv-2022-6k895

Posted

Jan 31, 2022

John Cattermull, Krishnakanth Sada, Kevin Hurlbutt, Simon Cassidy, Mauro Pasta, Andrew Goodwin

Revealing the structural complexity of Prussian blue analogues: the case of K2Cu[Fe(CN)6]

10.26434/chemrxiv-2022-zr5nn

Posted

Jan 31, 2022

Tianyang Chen, Harish Banda, Luming Yang, Jian Li, Yugang Zhang, Riccardo Parenti, Mircea Dincă

High-rate, high-capacity electrochemical energy storage in hydrogen-bonded fused aromatics

10.26434/chemrxiv-2022-brq5c

Posted

Jan 31, 2022

Benjamin Rudshteyn, John L. Weber, Dilek Coskun, Pierre A. Devlaminck, Shiwei Zhang, David R. Reichman, James Shee, Richard A. Friesner

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

10.26434/chemrxiv-2021-l4t2f-v3

Posted

Jan 31, 2022

Yumi Yakiyama, Minghong Li, JianYun Wu, Kohei Sambe, Tomoyuki Akutagawa, Takashi Kajitani, Takanori Fukushima, Kazunari Matsuda, Hidehiro Sakurai

Dielectric Response of 1,1-Difluorosumanene Caused by an In-Plane Motion

10.26434/chemrxiv-2022-53ghb-v2

Posted

Jan 31, 2022

Thomas Benson, Silviya Gancheva

Concerns for International Graduate Students in Political Science

Posted

Jan 31, 2022

10.33774/apsa-2022-16c4p

Salah Ben Hammou, Elizabeth Meehan

To Twitter or Not to Twitter?

Posted

Jan 31, 2022

10.33774/apsa-2022-wbmqb

Comparing the performance of different AMBER protein forcefields, partial charge assignments, and water models for absolute binding free energy calculations

David Huggins

10.26434/chemrxiv-2022-l69v9

Posted

Jan 31, 2022

Raitis Bobrovs, Emils Basens, Laura Drunka, Iveta Kanepe, Sofija Matisone, Karlis Velins, Victor Andrianov, Gundars Leitis, Diana Zelencova-Gopejenko, Dace Rasina, Aigars Jirgensons, Kristaps Jaudzems

Exploring aspartic protease inhibitor binding to design selective antimalarials

10.26434/chemrxiv-2022-hw0sn

Posted

Jan 31, 2022

Dirk Honecker, Philipp Bender, Yannic Falke, Dominique Dresen, Matthias Kundt, Annette Schmidt, Andreas Tschöpe, Michael Sztucki, Manfred Burghammer, Sabrina Disch

Controlling the rotation modes of hematite nanospindles by dynamic magnetic fields

10.26434/chemrxiv-2022-c0hh4

Posted

Jan 31, 2022

Devon Facchinato, Joseph Zurakowski, Marcus Drover

Rhodium Disulfur and Dioxygen Complexes: Examination of Boron Secondary Coordination Sphere Effects

10.26434/chemrxiv-2022-mbtxb

Posted

Jan 31, 2022

Cheng-Han Li, Daniel Tabor

Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening

10.26434/chemrxiv-2022-hlw2f

Posted

Jan 31, 2022

Kan Hatakeyama-Sato, Momoka Umeki, Hiroki Adachi, Naoaki Kuwata, Gen Hasegawa, Kenichi Oyaizu

Exploration of organic superionic glassy conductors by process and materials informatics with lossless graph database

10.26434/chemrxiv-2022-w1c6h

Posted

Jan 31, 2022

Mengshi Yang, Malik Haider, Stefan Forster, Chen Hu, Robert Luxenhofer

Synthesis and investigation of chiral poly(2,4-disubstituted-2-oxazoline) based triblock copolymers, their self-assembly and formulation with chiral and achiral drugs

10.26434/chemrxiv-2022-6rfsb

Posted

Jan 31, 2022

Damir Mamedov, Smagul Karazhanov

Doping-induced modulation of electronic, optical and wetting properties of CeO2

10.26434/chemrxiv-2022-x3mh6

Posted

Jan 31, 2022

Anna M. Maj, Piotr Pawluć, Maciej Zaranek

Hydroboration of Terminal Alkynes Catalysed by Sodium Triethylborohydride

10.26434/chemrxiv-2022-mwjnn

Posted

Jan 31, 2022

Myungjo J. Kim, Jong Hoa Ok, Chul Hwan Kim, Joo Young Oh

¹H and ¹³C NMR Assignment of Sunitinib Malate in Aqueous Media

10.26434/chemrxiv-2022-ppjpd

Posted

Jan 31, 2022

Samantha A. Vortherms, Coyle Neal

Practicing Effective Time Management

Posted

Jan 31, 2022

10.33774/apsa-2022-9h0ht

Campus Fossil Fuel Divestment (CFFD) Counter-Repertoires

Milan Ilnyckyj