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2025
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Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Docking and Clinical Study of Inhibition of Phytochemical Compounds of Nigella Sativa, Matricaria Chamomilla and Origanum Vulgare L on COVID_19 Mpro

, Authors: Neda Shaghaghi, Sima Fereydooni, Naiemeh Molaei kordabad
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13296524.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Planar Hexacoordinate Carbons: Half Covalent Half Ionic

, Authors: luis leyva-parra, Luz Diego, Osvaldo Yañez, Diego Inostroza, jorge barroso, alejandro vásquez-espinal, Gabriel Merino, William Tiznado
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13296674.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diastereoselective Cyclopropanation by Using Camphorpyrazolidinone Derived α,β-Unsaturated Amides and Ylide

, Authors: Sudershan Reddy Gondi
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13298210.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Low-Cost Mechatronic System for Sol-Gel Spraypyrolysis Technique

, Authors: Martin E. Oviedo, Fernando Alvira, Agustin Apaolaza, Juan F. Martiarena, Matías R. Tejerina
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13296878.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics

, Authors: Sharma Yamijala, Giorgio Nava, Zulfikhar A. Ali, Davide Beretta, Bryan Wong, Lorenzo Mangolini
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13296956.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intramolecular Oxidative Coupling between Unactivated Aliphatic C-H and Aryl C-H Bonds

, Authors: Yang Liao, Yi Zhou, Zhen Zhang, Junzhen Fan, Feng Liu, Zhangjie Shi
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13297919.v1
 
Category: Catalysis
,
Working Paper
, Title:

Photo-Induced Thiolate Catalytic Activation of Inert Caryl-Hetero Bonds for Radical Borylation

, Authors: Shun Wang, Hua Wang, Burkhard Koenig
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13298837.v1
 
Category: Energy
,
Working Paper
, Title:

Charge Transfer Excitation and Asymmetric Energy Transfer at the Interface of Pentacene-Perfluoropentacene Heterostacks

, Authors: Anna-Katharina Hansmann, Robin C. Döring, Andre Rinn, Steffen M. Giesen, Melanie Fey, Tobias Breuer, Robert Berger, Gregor Witte, Sangam Chatterjee
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13298984.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Engineering of TMDC-OSC Hybrid Interfaces: The Thermodynamics of Unitary and Mixed Acene Monolayers on MoS2

, Authors: Stefan R. Kachel, Pierre Martin Dombrowski, Tobias Breuer, Michael Gottfried, Gregor Witte
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13299074.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Energy and Analytic Gradients for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation: An Efficient Implementation

, Authors: Uğur Bozkaya, Aslı Ünal, Yavuz Alagöz
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13075982.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improved Sampling Strategies for Protein Model Refinement based on Molecular Dynamics Simulation

, Authors: Lim Heo, Collin Arbour, Michael Feig
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13299197.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Thermal Study of Hexacoordinated Aluminum(III) Triazenides for Use in Atomic Layer Deposition

, Authors: Rouzbeh Samii, David Zanders, Sydney Buttera, Vadim Kessler, Lars Ojamäe, Henrik Pedersen, Nathan O'Brien
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13299299.v1
 
Category: Materials Science
,
Working Paper
, Title:

Ultrasmall Manganese Ferrites as Multimodal Bioimaging Agents and Fenton/Haber-Weiss Catalysts

, Authors: Susana Carregal-Romero, Ana Beatriz Miguel-Coello, Lydia Martínez-Parra, Yilian Fernández-Afonso, Sandra Plaza, Lucia Gutierrez, Pierre Lecante, Zuriñe Blasco-Iturri, Lucía Fadón, Ana C. Almansa-García, Juliana Carrillo-Romero, Marco Möller, Dorleta Otaegui, Hugo Groult, Jesús Ruiz-Cabello
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13299314.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Bio-Inspired Lanthanum-Ortho Quinone Catalyst for Aerobic Oxidation of Alcohol

, Authors: Ruipu Zhang, Long Zhang, Ming-Tian Zhang, Sanzhong Luo
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13299785.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Air-Carbon Ablation Model for Hypersonic Flight from Molecular Beam Data

, Authors: Krishna Sandeep Prata, Timothy Minton, Thomas E. Schwartzentruber
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.12959972.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Summit: Benchmarking Machine Learning Methods for Reaction Optimisation

, Authors: Kobi Felton, Jan Rittig, Alexei Lapkin
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.12939806.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cyclam-Based Chelators Bearing Phosphonated Pyridine Pendants for 64Cu-PET Imaging : Synthesis, Physico-Chemical Studies, Radiolabeling and Bioimaging.

, Authors: Richard Knighton, Thibault Troadec, Valerie Mazan, Patricia Le Saëc, Séverine Marionneau-Lambot, Thomas Le Bihan, Nathalie Saffon-Merceron, Nathalie Le Bris, Michel Chérel, Alain Faivre-Chauvet, Mourad Elhabiri, Loïc J. Charbonnière, Raphael Tripier
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13298048.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Au(I)-Catalyzed Pictet-Spengler Reactions: a Journey Around the Indole Ring

, Authors: Pierre Milcendeau, Zhenhao Zhang, Nicolas Glinsky-Olivier, Elsa Van Elslande, Xavier Guinchard
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13296446.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Solvent-Free Digital Light 3D Printing using Biodegradable Polymeric Photoinitiators

, Authors: matthias sandmeier, nevena paunovic, Riccardo Conti, Hofmann Leopold, Jieping Wang, Zhi Luo, Kunal Masania, Na wu, Nicole Kleger, Fergal B Coulter, André Studart, Hansjörg Grützmacher, Jean-Christophe Leroux, yinyin bao
Version undefined posted 01 December 2020
Posted
Dec 01, 2020
10.26434/chemrxiv.13296362.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

COVID-19: Captures Iron and Generates Reactive Oxygen Species to Damage the Human Immune System

, Authors: liu wenzhong, Li hualan
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13301372.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel Inhibitors of Eukaryotic Elongation Factor 2 Kinase: In Silico, Synthesis, and in Vitro Studies

, Authors: Ferah CÖMERT ÖNDER, Serdar DURDAĞI, Nermin Kahraman, Tuğçe Nur Uslu, Hakan Kandemir, Esen Bellur Atici, Bülent ÖZPOLAT, Mehmet AY
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13299149.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Natural Triglyceride from the Methanol Root Extract of Cyphostemma Adenocaule (Steud. Ex A. Rich.) Wild & R.B.Drumm

, Authors: Abdulbasit Haliru Yakubu, Iliya Ibrahim, Abdulqadir bukar bababe, Hassan Yesufu, mohammed Garba Tom
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13296539.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Utilization of a Portable Sampler for Liquefied Natural Gas Composition and Particles at Refueling Stations

, Authors: Aron Hakonen, Anders Karlsson, Per Borchardt, Haleh Bohlén, Karine Arrhenius
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13302641.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface. The Metastable Thione-S-Methylide Isomer

, Authors: Zoi Salta, Marc E. Segovia, Aline Katz, Nicola Tasinato, Vincenzo Barone, Oscar Ventura
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13302098.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Hypoxia-activated Probe for NIR Fluorescence and Photoacoustic Dual-mode Tumor Imaging

, Authors: Meng Li, Huan Li, Qian Wu, Niu Niu, Jiachang Huang, Lingmin Zhang, Ying Li, Dong Wang, Ben Zhong Tang
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13302164.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterization of a Modular Flow Cell System for Electrocatalytic Experiments and Comparison to a Commercial RRDE System

, Authors: Frederik J. Stender, Keisuke Obata, Max Baumung, Fatwa F. Abdi, Marcel Risch
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13308458.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Time-Resolved Non-Invasive Metabolomic Monitoring of a Single Cancer Spheroid by Microfluidic NMR

, Authors: Bishnubrata Patra, Manvendra Sharma, William Hale, Marcel Utz
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.12145353.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Liquid-Phase Peak Force Infrared Microscopy for Chemical Nano-imaging and Spectroscopy of Soft Matters

, Authors: Haomin Wang, Joseph M. González-Fialkowski, Wenqian Li, Qing Xie, Yan Yu, Xiaoji Xu
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.12401621.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Binding of Azobenzene and p-Diaminoazobenzene to the Human Voltage-Gated Sodium Channel NaV1.4

, Authors: Vito F. Palmisano, Carlos Gómez-Rodellar, Hannah Pollak, Gustavo Cárdenas, Ben Corry, Shirin Faraji, Juan Jose Nogueira
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13311692.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Influence of Bound Water on the Interaction of the Same-Nature and Different-Nature Chemical Groups of Drugs and Receptors

, Authors: Felix S. Dukhovich, Mikhail Darkhovskii
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13252610.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diels-Alder Reaction of β-Fluoro-β-nitrostyrenes with Cyclic Dienes

, Authors: Savva A. Ponomarev, Roman V. Larkovich, Alexander S. Aldoshin, Andrey A. Tabolin, Sema L. Ioffe, Jonathan Groß, Till Opatz, Valentine Nenajdenko
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13312706.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AIDrugApp: Artificial Intelligence-based Web-App for Virtual Screening of Inhibitors against SARS-COV-2

, Authors: Divya Karade, Vikas Karade
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13312661.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unraveling the Growth Mechanism of Magic-Sized Semiconductor Nanocrystals

, Authors: Aniket S. Mule, Sergio Mazzotti, Aurelio A. Rossinelli, Marianne Aellen, P. Tim Prins, Johanna C. van der Bok, Simon F. Solari, Yannik M. Glauser, Priyank V. Kumar, Andreas Riedinger, David J. Norris
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13311881.v1
 
Category: Catalysis
,
Working Paper
, Title:

Substrate Inhibition by the Blockage of Product Release and Its Control by Tunnel Engineering

, Authors: Piia Kokkonen, Andy Beier, Stanislav Mazurenko, Jiri Damborsky, David Bednar, Zbynek Prokop
Version undefined posted 02 December 2020
Posted
Dec 02, 2020
10.26434/chemrxiv.13311614.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Adaptive pixel mass recalibration for mass spectrometry imaging based on locally endogenous biological signals.

, Authors: Raphaël La Rocca, Christopher Kune, Mathieu Tiquet, Lachlan Stuart, Gauthier Eppe, Theodore Alexandrov, Edwin De Pauw, Loïc Quinton
Version undefined posted 03 December 2020
Posted
Dec 03, 2020
10.26434/chemrxiv.12901679.v2
 
Category: Materials Science
,
Working Paper
, Title:

Taming ROS: Mitochondria-Targeted AIEgen for Neuron Protection via Photosensitization-Triggered Autophagy

, Authors: Chao Chen, Ruoyao Zhang, Jianyu Zhang, Yufan Zhang, Haoke Zhang, Zaiyu Wang, Xiaolin Huang, Sijie Chen, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Dan Ding, Ben Zhong Tang
Version undefined posted 03 December 2020
Posted
Dec 03, 2020
10.26434/chemrxiv.13134695.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Theoretical Stereoselectivity Model of Photochemical Denitrogenations of Diazoalkanes Towards Strained 1,3-Dihalogenated Bicyclobutanes

, Authors: Jingbai Li, Rachel Stein, Steven Lopez
Version undefined posted 03 December 2020
Posted
Dec 03, 2020
10.26434/chemrxiv.13317902.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Double Ligand-Enabled Ni-Catalyzed C-H Alkenylation of Amines with Alkynes

, Authors: Wei-Wei Yao, Ran Li, Hao Chen, Ming-Kai Chen, Yu-Xin Luan, Yi Wang, Zhi-Xiang Yu, mengchun ye
Version undefined posted 03 December 2020
Posted
Dec 03, 2020
10.26434/chemrxiv.13315622.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Frame Dipole Moment of Diatomic Molecules within Relativistic Coupled-Cluster Framework: A Comparative Study of Expectation Value vs. Energy Derivative Approach

, Authors: Soumi Haldar, Kaushik Talukdar, Malaya K Nayak, Sourav Pal
Version undefined posted 03 December 2020
Posted
Dec 03, 2020
10.26434/chemrxiv.13318151.v1
 
Category: Materials Science
,
Working Paper
, Title:

Printed Silver Electrode for Silicon-based Schottky Barrier Diode: High Rectification Ratio Enabled by Ag/p-Si Interface Exceeds Theoretical Barrier Height

, Authors: Masashi Saitoh, Toshiyuki Tamai
Version undefined posted 03 December 2020
Posted
Dec 03, 2020
10.26434/chemrxiv.13316555.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Xenon Gas Inhibits the Enzyme Furin In Vitro

, Authors: David Beihl
Version undefined posted 03 December 2020
Posted
Dec 03, 2020
10.26434/chemrxiv.13315571.v1
 
Category: Materials Science
,
Working Paper
, Title:

Monolayer Nanosheets Formed by Liquid Exfoliation of Charge-as-Sisted Hydrogen-Bonded Frameworks

, Authors: Josh Nicks, Stephanie Boer, Nicholas White, jonathan Foster
Version undefined posted 03 December 2020
Posted
Dec 03, 2020
10.26434/chemrxiv.13322768.v1
 
Category: Materials Science
,
Working Paper
, Title:

Bio-inspired co-Polyesters of Hydroxy-Fatty Acids Extracted from Tomato Peel Agro-Wastes and Glycerol with Tunable Mechanical, Thermal and Barrier Properties

, Authors: Mathilde Marc, Regis Risani, Eric Desnoes, Xavier Falourd, Bruno pontoire, Rubens Rodriguez, rita escorcio, Ana Paula Batista, Romain Valentin, Nathalie GONTARD, Cristina Silva Pereira, Christelle lopez, Eric Leroy, Denis Lourdin, Didier Marion, Benedicte Bakan
Version undefined posted 03 December 2020
Posted
Dec 03, 2020
10.26434/chemrxiv.12608789.v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Advanced Real-Time Process Analytics for Multistep Synthesis in Continuous Flow

, Authors: Peter Sagmeister, René Lebl, Ismael Castillo, Jakob Rehrl, Martin Horn, Julia Kruisz, Martin Sipek, Stephan Sacher, David Cantillo, Jason Williams, C. Oliver Kappe
Version undefined posted 03 December 2020
Posted
Dec 03, 2020
10.26434/chemrxiv.13299488.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition

, Authors: Tianyu Zhu, Troy Van Voorhis
Version undefined posted 03 December 2020
Posted
Dec 03, 2020
10.26434/chemrxiv.13184261.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biocatalytic Synthesis of 2-Seleno Pyrimidine Nucleosides via Transglycosylation

, Authors: Katja Hellendahl, Felix Kaspar, Xinrui Zhou, Zhaoyi Yang, Zhen Huang, Peter Neubauer, Anke Kurreck
Version undefined posted 03 December 2020
Posted
Dec 03, 2020
10.26434/chemrxiv.13318202.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Engineering Donor-Acceptor Conjugated Polymers for High-Performance and Fast-Response Organic Electrochemical Transistors

, Authors: Hanyu Jia, Zhen Huang, Peiyun Li, song zhang, yunfei wang, jie-yu wang, Xiaodan Gu, Ting Lei
Version undefined posted 04 December 2020
Posted
Dec 04, 2020
10.26434/chemrxiv.13325228.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers

, Authors: Mohammad Atif Faiz Afzal, Andrea Browning, Alexander Goldberg, Mathew D. Halls, Jacob L. Gavartin, Tsuguo Morisato, Thomas F. Hughes, David J. Giesen, Joseph E. Goose
Version undefined posted 04 December 2020
Posted
Dec 04, 2020
10.26434/chemrxiv.12250229.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unveiling the Coexistence of Cis and Trans Isomers in the Hydrolysis of ZrO2: A Coupled DFT and High-Resolution Photoelectron Spectroscopy Study

, Authors: Ali Abou Taka, Mark Babin, Xianghai Sheng, Jessalyn DeVine, Daniel Neumark, Hrant Hratchian
Version undefined posted 04 December 2020
Posted
Dec 04, 2020
10.26434/chemrxiv.13177130.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structures of LnmK a Bifunctional Acyltransferase/Decarboxylase with Substrate Analogs Reveals Basis for Selectivity and Stereospecificity

, Authors: Lee M Stunkard, Benjamin J. Kick, Jeremy Lohman
Version undefined posted 04 December 2020
Posted
Dec 04, 2020
10.26434/chemrxiv.13315235.v1
 
Category: Materials Science
,
Working Paper
, Title:

Fluorescent Nanodiamond–Nanogels for Nanoscale Sensing and Photodynamic Applications

, Authors: Yingke Wu, Md Noor A Alam, Priyadharshini Balasubramanian, Pia Winterwerber, Anna Ermakova, Michael Müller, Manfred Wagner, Fedor Jelezko, Marco Raabe, Tanja Weil
Version undefined posted 04 December 2020
Posted
Dec 04, 2020
10.26434/chemrxiv.13317494.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Docking Approaches to Suggest the Anti-Mycobacterial Targets of Natural Products

, Authors: Rafael Baptista, Sumana Bhowmick, Shen Jianying, Luis Mur
Version undefined posted 04 December 2020
Posted
Dec 04, 2020
10.26434/chemrxiv.13325690.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Controlling Multiple Orderings in Metal Thiocyanate Molecular Perovskites Ax{Ni[Bi(SCN)6]}

, Authors: Jie Yie Lee, Sanliang Ling, Stephen Argent, Mark Senn, Laura Cañadillas-Delgado, Matthew Cliffe
Version undefined posted 04 December 2020
Posted
Dec 04, 2020
10.26434/chemrxiv.13325735.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Constrained Peptides Mimic a Viral Suppressor of RNA Silencing

, Authors: Arne Kuepper, Niall McLoughlin, Saskia Neubacher, Estel Collado-Camps, Nithin Chandran, Sunandan Mukherjee, Lucas Bethge, Janusz Bujnicki, Roland Brock, Stefan Heinrichs, Tom Grossmann
Version undefined posted 04 December 2020
Posted
Dec 04, 2020
10.26434/chemrxiv.13325264.v1
 
Category: Chemical Education
,
Working Paper
, Title:

How Scientific is Chemistry?

, Authors: Sebastian Kozuch
Version undefined posted 04 December 2020
Posted
Dec 04, 2020
10.26434/chemrxiv.13303481.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Three-Dimensional Triptycene-Based Covalent Organic Frameworks with ceq or acs Topology

, Authors: Hui Li, Fengqian Chen, Xinyu Guan, JIali Li, Cuiyan Li, Bin Tang, Valentin Valtchev, Yushan Yan, Shilun Qiu, Qianrong Fang
Version undefined posted 04 December 2020
Posted
Dec 04, 2020
10.26434/chemrxiv.13311602.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Non-Target Screening of Organic Compounds in Offshore Produced Water by GC×GC-MS

, Authors: Sofie Nitsche Bergfors, Anh Khoa Huynh Ho, Annette Eva Jensen, Jonas Sundberg
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13317938.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Esterifications with 2-(Trimethylsilyl)ethyl 2,2,2- Trichloroacetimidate

, Authors: Wenhong Lin, Shea T. Meyer, Shawn Dormann, John D. Chisholm
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13331036.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Therapeutic Drug Monitoring: Performance of a FRET-Based Point-Of-Care Immunoassay for the Quantitation of Infliximab and Adalimumab in Blood

, Authors: Edgar Ong, Ruo Huang, Richard Kirkland, Stefan Westin, Jared Salbato, Kurt Bray, Larry Mimms, Michael Hale, Valerie Day
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13277321.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Screening of World Approved Drugs against Highly Dynamical Spike Glycoprotein SARS-CoV-2 using CaverDock and Machine Learning

, Authors: Gaspar Pinto, Ondrej Vavra, Sérgio M. Marques, Jiri Filipovic, David Bednar, Jiri Damborsky
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13168883.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Catalytic Synthesis of Cyclic Guanidines via Hydrogen Atom Transfer and Radical-Polar Crossover

, Authors: Shunya Ohuchi, Hiroki Koyama, Hiroki Shigehisa
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13318421.v2
 
Category: Catalysis
,
Working Paper
, Title:

Bifunctional Pt-IrO2 Catalysts for the Oxygen Evolution and Oxygen Reduction Reactions: Alloy Nanoparticles vs. Nanocomposite Catalysts

, Authors: Jia Du, Jonathan Quinson, Daming Zhang, Francesco Bizzotto, Alessandro Zana, Matthias Arenz
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.12919190.v2
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Reduction of CO2 to Ethylene with 32% Lower Energy at 80% Lower Cost via Coproduction of Glycolic Acid

, Authors: Mohd Adnan Khan, Shariful Nabil, Tareq A. Al-Attas, Soumyabrata Roy, M.M. Rahman, Steve Larter, Pulickel M. Ajayan, Jinhuang Hu, Md Kibria
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13331204.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Cost-Effective and Eco-Friendly Way to Dihydroxylate Terminal and Internal Alkenes Using Hydrogen Peroxide/formic Acid

, Authors: Chia-Wei Hsu, Trevor Dzwiniel, Krzysztof Pupek
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13268942.v2
 
Category: Catalysis
,
Working Paper
, Title:

A 3D-Printed Open Access Photoreactor Designed for Versatile Applications in Photoredox- & Photoelectrochemical Synthesis

, Authors: Florian Schiel, Christoph Peinsipp, Stefan Kornigg, Dietrich Böse
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13302539.v2
 
Category: Nanoscience
,
Working Paper
, Title:

The Influence of the Artificial Nanostructure on the LiF Formation at the Solid-electrolyte Interphase of Carbon-based Anodes

, Authors: Katrine Louise Svane, Sebastian Zimmer Lefmann, Mads Schousboe Vilmann, Jan Rossmeisl, Ivano E. Castelli
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13332464.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis

, Authors: Jiawei Peng, Yu Xie, Deping Hu, Zhenggang Lan
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13332530.v1
 
Category: Analytical Chemistry
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Transportable Automated HRMS Platform Enables Insights into Water Quality Dynamics in Real Time

, Authors: Michael Stravs, Christian Stamm, Christoph Ort, Heinz Singer
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13333286.v1
 
Category: Theoretical and Computational Chemistry
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Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor-Acceptor Copolymers

, Authors: Jacob Terence Blaskovits, Maria Fumanal, Sergi Vela, Raimon Fabregat, Clemence Corminboeuf
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13333475.v1
 
Category: Nanoscience
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A Simple and Soft Chemical Deaggregation Method Producing Single-Digit Detonation Nanodiamonds

, Authors: Daiki Terada, Frederick T.-K. So, Bodo Hattendorf, Eiji Ōsawa, Masahiro Shirakawa, Ryuji Igarashi, Takuya Segawa
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13333640.v1
 
Category: Theoretical and Computational Chemistry
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Advances in Automated Transition State Theory Calculations: Improvements on the AutoTST Framework

, Authors: Nathan Harms, Carl Underkoffler, Richard West
Version undefined posted 07 December 2020
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Dec 07, 2020
10.26434/chemrxiv.13277870.v2
 
Category: Analytical Chemistry
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TArget-Responsive Subcellular Catabolism Analysis for Early-stage Antibody-Drug Conjugates Screening and Assessment

, Authors: Hua Sang, Jiali Liu, Fang Zhou, Xiaofang Zhang, Jingwei Zhang, Yazhong Liu, Guangji Wang, Hui Ye
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13309454.v1
 
Category: Theoretical and Computational Chemistry
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Ultra-Large-Scale Ab Initio Quantum Chemical Computation of Bio-Molecular Systems: The Case of Spike Protein of SARS-CoV-2 Virus

, Authors: Wai-Yim Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13335356.v1
 
Category: Biological and Medicinal Chemistry
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Efficient and Flexible Synthesis of New Photoactivatable Propofol Analogs

, Authors: Kenneth Skinner, Joseph Wzorek, Daniel Kahne, Rachelle Gaudet
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13335428.v1
 
Category: Biological and Medicinal Chemistry
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Chemoselective Copper-Mediated Radical Modification of Selenocysteines in Peptides and Proteins

, Authors: Zhenguang Zhao, Norman Metanis
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13336871.v1
 
Category: Catalysis
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Low Cost, Easy Scalable High Entropy Alloy (HEA) FeCoNiZnGa for High-Efficiency Oxygen Evolution Reaction (OER)

, Authors: Lalita Sharma, Nirmal Kumar, Rakesh Das, Khushu Tiwari, Chandra Sekhar Tiwary, Krishanu Biswas, Aditi Halder
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13336679.v1
 
Category: Biological and Medicinal Chemistry
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Comprehensive Virtual Screening of the Antiviral Potentialities of Marine Polycyclic Guanidine Alkaloids against SARS-CoV-2 (Covid-19)

, Authors: Amr El-Demerdash, Ahmed M. Metwaly, Tarek Mohamed Abd El-Aziz4, Ibrahim H. Eissa, James D. Stockand
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13335899.v1
 
Category: Energy
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Prospects of Sunlight Driven Air-to-Methanol Synthesis via CO2 Electrolysis

, Authors: muflih Adnan, Mohd Adnan Khan, Pulickel M. Ajayan, M.M. Rahman, Jinhuang Hu, Md Kibria
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13335851.v1
 
Category: Biological and Medicinal Chemistry
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Biosynthesis of Triangular-Shape ZnO Nanoparticles Using Tecoma Stans and Its Antimicrobial Activity

, Authors: Samuel Lalthazuala Rokhum, Aayushi Biswas, Bishwajit Changmai, Vanlalveni Chhangte, R. Lalfakzuala, Soumitra Nath
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13337072.v1
 
Category: Organic Chemistry
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Working Paper
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Boronic Acid with High Oxidative Stability and Utility in Biological Contexts

, Authors: Brian Graham, Ian W. Windsor, Brian Gold, Ronald Raines
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13337399.v1
 
Category: Organic Chemistry
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Working Paper
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Amphiphilic Biaryl Monophosphine Ligands by Regioselective Sulfonation

, Authors: Jacob Rodriguez, Heemal Dhanjee, Stephen L. Buchwald
Version undefined posted 07 December 2020
Posted
Dec 07, 2020
10.26434/chemrxiv.13337471.v1
 
Category: Physical Chemistry
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Development of Lock-in Based Overtone Modulated MARY Spectroscopy for Detection of Weak Magnetic Field Effects

, Authors: Marcin Konowalczyk, Olivia Foster Vander Elst, Jonathan Storey
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13338320.v1
 
Category: Organometallic Chemistry
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Highly Sterically Encumbered Gold Acyclic Diaminocarbene Complexes: Overriding Electronic Control in Regiodivergent Gold Catalysis

, Authors: Aaron Ruch, matthew ellison, John Nguyen, Fanji Kong, Sachin Handa, Vladimir Nesterov, LeGrande Slaughter
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13338116.v1
 
Category: Organic Chemistry
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Working Paper
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Diastereoselective Synthesis of Spiro and Chlorocyclopropanes from Camphorpyrazolidinone derived -Unsaturated Amides

, Authors: Sudershan Reddy Gondi
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13338770.v1
 
Category: Organic Chemistry
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Working Paper
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Coronene: A High-Voltage Anion De-insertion Cathode for Potassium-Ion Battery

, Authors: Minami Kato, Titus Masese, Kazuki Yoshii
Version undefined posted 08 December 2020
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Dec 08, 2020
10.26434/chemrxiv.13302959.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Controlling the Heterodimerisation of the Phytosulfokine Receptor 1 (PSKR1) via Island Loop Modulation

, Authors: Joao Victor de Souza Cunha, Matthew Kondal, Piotr Zaborniak, Ryland Cairns, Agnieszka K. Bronowska
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13333952.v2
 
Category: Physical Chemistry
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Working Paper
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Resolving impurities in atomic layer deposited aluminum nitride through low cost, high efficiency precursor design

, Authors: Sydney Buttera, Polla Rouf, Petro Deminskyi, Nathan O'Brien, Henrik Pedersen, Sean Barry
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13129910.v3
 
Category: Theoretical and Computational Chemistry
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Molecular Modelling Reveals Eight Novel Druggable Binding Sites in SARS-CoV-2’s Spike Protein

, Authors: Ilke Ugur Marion, Antoine Marion
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13292768.v2
 
Category: Materials Science
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Working Paper
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Crystal and Electronic Facet Analysis of Ultrafine Ni2P Particles by Solid-State NMR Nanocrystallography

, Authors: Wassilios Papawassiliou, José P. Carvalho, Nikolaos Panopoulos, Yasser Alwahedi, Vijay Kumar Shankarayya Wadi, Xinnan Lu, Kyriaki Polychronopoulou, Jin Bae Lee, Sanggil Lee, Chang Yeon Kim, Hae Jin Kim, Marios Katsiotis, Vasileios Tzitzios, Marina Karagianni, Michael Fardis, Georgios Papavassiliou, Andrew Pell
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13338905.v1
 
Category: Organometallic Chemistry
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Working Paper
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Synthesis of 4,5-Benzotropone Pi-Complexes of Iron, Rhodium and Iridium and Their Potential Use in Catalytic Borrowing Hydrogen Reactions

, Authors: Takuya Kodama, Yuki Kawashima, Zhirong Deng, Mamoru Tobisu
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13340219.v1
 
Category: Materials Science
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Working Paper
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TD-DFT and Experimental Methods for Unraveling the Energy Distribution of Charge-Transfer Triplet/Singlet States of a TADF Molecule in a Frozen Matrix

, Authors: Seung-Je Woo, Jang-Joo Kim
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13338986.v1
 
Category: Organic Chemistry
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Working Paper
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On the Aromaticity and Acidity of 1-Hydroxy-4,5-benzotropylium Derivatives

, Authors: Takuya Kodama, Yuki Kawashima, Zhirong Deng, Mamoru Tobisu
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13340468.v1
 
Category: Biological and Medicinal Chemistry
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Ru Catalyst Facilitates Total Chemical Protein Synthesis to Investigate the Effect of Epigenetic Modifications Decorated on Linker Histone H1.2 and Heterochromatin Protein 1α (HP1α)

, Authors: Naoki Kamo, Tomoya Kujirai, Hitoshi Kurumizaka, Hitoshi Murakami, Gosuke Hayashi, Akimitsu Okamoto
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13340582.v1
 
Category: Analytical Chemistry
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Working Paper
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Practically Achievable Process Performance Limits for Pressure-Vacuum Swing Adsorption Based Post-Combustion CO2 Capture

, Authors: Kasturi Nagesh Pai, Vinay Prasad, Arvind Rajendran
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13340579.v1
 
Category: Materials Science
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Working Paper
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Deciphering Molecular Self-Assembly through Electron Microscopy and Fluorescence Correlation Spectroscopy

, Authors: Subhankar Kundu, Arkaprava Chowdhury,, Somen Nandi, Kankan Bhattacharyya, Abhijit Patra
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13340675.v1
 
Category: Physical Chemistry
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Working Paper
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Super-Resolution Mapping of a Chemical Reaction Driven by Plasmonic Near-Fields

, Authors: Ruben Hamans, Matteo Parente, Andrea Baldi
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13340804.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Interactions of Peptide Coated Gold Nanoparticles with Spike Protein of the SARS-CoV-2: A Basis for Design of a Simple and Rapid Detection Tool

, Authors: Nitu Verma, Yogesh Badhe, Rakesh Gupta, Auhin Maparu, Beena Rai
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13341449.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Dynamics in the Reaction Mechanism

, Authors: Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13340942.v1
 
Category: Biological and Medicinal Chemistry
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Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of IMP Type Metallo-β-Lactamases

, Authors: Kamaleddin Tehrani, Nicola Wade, Vida Mashayekhi, Nora Brüchle, Willem Jespers, Koen Voskuil, Diego Pesce, Matthijs J. van Haren, Gerard van Westen, Nathaniel Martin
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13341902.v1
 
Category: Materials Science
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Working Paper
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Thermal Conductivity of PDMS Filled with Hollow Glass Microspheres

, Authors: Sergei Vlassov, Sven Oras, Martin Timusk, Vahur Zadin, Ilja Sosnin, Rünno Lõhmus, Leonid M. Dorogin
Version undefined posted 08 December 2020
Posted
Dec 08, 2020
10.26434/chemrxiv.13342208.v1
 
Category: Biological and Medicinal Chemistry
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The Passive Permeability Landscape Around Geometrically Diverse Hexa- and Heptapeptide Macrocycles

, Authors: Chad Townsend, Eva Jason, Matthew R. Naylor, Cameron R. Pye, Joshua A. Schwochert, Quinn Edmondson, R. Scott Lokey
Version undefined posted 09 December 2020
Posted
Dec 09, 2020
10.26434/chemrxiv.13335941.v1
 
Category: Energy
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Predicting Hydrogen Storage in MOFs via Machine Learning

, Authors: Alauddin Ahmed, Donald Siegel
Version undefined posted 09 December 2020
Posted
Dec 09, 2020
10.26434/chemrxiv.13345250.v1
 
Category: Physical Chemistry
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Working Paper
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Unraveling the Activity of Iron Carbide Clusters Embedded in Silica for Thermocatalytic Conversion of Methane

, Authors: Gopal K. Dixit, Manish Kumar, Ankita Katiyar, Antonius P. J. Jansen, Alexander van Bavel, Ravi Agrawal, Prathamesh M. Shenai, Varadharajan Srinivasan
Version undefined posted 09 December 2020
Posted
Dec 09, 2020
10.26434/chemrxiv.13347107.v1
 
Category: Biological and Medicinal Chemistry
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MM-PBSA and the Importance of the Dielectric Constant for Kinase Drug Design

, Authors: Melanie Schneider, Gilles Labesse
Version undefined posted 09 December 2020
Posted
Dec 09, 2020
10.26434/chemrxiv.13347368.v1
 
Category: Agriculture and Food Chemistry
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A Quick NIR Based Method for Ascertaining Coffee and Chicory Percentage in a Mixture

, Authors: Nanishankar Harohally, Cyril Thomas
Version undefined posted 09 December 2020
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Dec 09, 2020
10.26434/chemrxiv.13347338.v1
 
Category: Analytical Chemistry
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Working Paper
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A Novel High-Throughput FLIPR Tetra Based Method for Capturing Highly Confluent Kinetic Data for Structure-Kinetic Relationship Guided Early Drug Discovery

, Authors: Puneet Khurana, Lisa McWilliams, Jonathan Wingfield, Derek Barratt, Bharath Srinivasan
Version undefined posted 09 December 2020
Posted
Dec 09, 2020
10.26434/chemrxiv.13347524.v1
 
Category: Nanoscience
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In Situ Scanning X-Ray Diffraction Reveals Strain Variations in Electrochemically Grown Nanowires

, Authors: Alfred Larsson, Giuseppe abbondanza, lisa rämisch, weronica linpe, Dmitri Novikov, Edvin Lundgren, Gary S. Harlow
Version undefined posted 09 December 2020
Posted
Dec 09, 2020
10.26434/chemrxiv.13347938.v1
 
Category: Organic Chemistry
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Working Paper
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Tales of the Unexpected: Selectivity of Nucleophilic Additions to Zigzag Nanographene Diones

, Authors: Peter Ribar, Leos Valenta, Tomas Solomek, Michal Juricek
Version undefined posted 09 December 2020
Posted
Dec 09, 2020
10.26434/chemrxiv.13348049.v1
 
Category: Biological and Medicinal Chemistry
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Expanding the Phytoalexin Chemical Space: Tropalexins a and B from Tropaeolum Majus Suggest Evolutionary Conservation of Biosynthetic Enzymes

, Authors: M. Soledade C. Pedras, Mahla Alavi
Version undefined posted 09 December 2020
Posted
Dec 09, 2020
10.26434/chemrxiv.13350335.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Treatment of Severely-Deteriorated Post-Fire Runoff: A Comparison of Conventional and High-Rate Clarification to Demonstrate Key Drinking Water Treatment Capabilities and Challenges

, Authors: Jesse Skwaruk, Monica Emelko, Uldis Silins, Micheal Stone
Version undefined posted 10 December 2020
Posted
Dec 10, 2020
10.26434/chemrxiv.13350785.v1
 
Category: Organic Chemistry
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Working Paper
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Correlation between Yield and Reduced Mass of Raw Materials in Intermolecular and Intramolecular Cyclization Reactions

, Authors: Masatoshi Kawashima
Version undefined posted 10 December 2020
Posted
Dec 10, 2020
10.26434/chemrxiv.13350974.v1
 
Category: Materials Science
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Working Paper
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Microfluidics Featuring Multilayered Hydrogel Assemblies Enable Real-Time NMR-Monitoring of Enzyme Cascade Reactions

, Authors: Nurdiana Nordin, lorenzo bordonali, Hossein Davoodi, Novindi Dwi Ratnawati, Gudrun Gygli, Jan G. Korvink, Vlad Badilita, Neil MacKinnon
Version undefined posted 10 December 2020
Posted
Dec 10, 2020
10.26434/chemrxiv.13352324.v1
 
Category: Physical Chemistry
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Working Paper
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pH and Anion Effects on Cu-Phosphate Interfaces for CO Electroreduction

, Authors: Paula Sebastián Pascual, Amanda Schramm Petersen, Alexander Bagger, Jan Rossmeisl, María Escudero-Escribano
Version undefined posted 10 December 2020
Posted
Dec 10, 2020
10.26434/chemrxiv.12745193.v2
 
Category: Materials Chemistry
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Working Paper
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Metallophilicity-Induced Clusterization: Single-Component White-Light Clusteroluminescence with Stimuli Responses

, Authors: Xueqian ZHAO, Parvej Alam, Jianyu Zhang, Shiyun Lin, Qian Peng, Jun Zhang, Guodong Liang, Jing Zhang, Herman H.-Y. Sung, Jacky W. Y. Lam, ian duncan williams, Zheng Zhao, Xinggui Gu, Ben Zhong Tang
Version undefined posted 10 December 2020
Posted
Dec 10, 2020
10.26434/chemrxiv.13341209.v1
 
Category: Physical Chemistry
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Working Paper
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Triplet Stabilization for the Enhanced Drug Photorelease from Sunscreen-Based Photocages

, Authors: Mauricio Lineros-Rosa, Maria Consuelo Cuquerella, Antonio Francés-Monerris, Antonio Monari, Miguel Angél Miranda, Virginie Lhiaubet-Vallet
Version undefined posted 10 December 2020
Posted
Dec 10, 2020
10.26434/chemrxiv.13194110.v2
 
Category: Inorganic Chemistry
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Switching on Near-Infrared Light in Lanthanide-doped CsPbCl3 Perovskite Nanocrystals.pdf

, Authors: Min Zeng, Federico Locardi, Dimitrije Mara, Zeger Hens, Rik Van Deun, Flavia Artizzu
Version undefined posted 10 December 2020
Posted
Dec 10, 2020
10.26434/chemrxiv.13352549.v1
 
Category: Biological and Medicinal Chemistry
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B-Cell Epitope Discovery: The First Protein Flexibility-Based Algorithm – Zika Virus Conserved Epitope Demonstration

, Authors: Daniel W. Biner, Jason S. Grosch, Peter J. Ortoleva
Version undefined posted 10 December 2020
Posted
Dec 10, 2020
10.26434/chemrxiv.12834977.v3
 
Category: Organic Chemistry
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Endohedral Hydrogen Bonding Templates the Formation of a Highly Strained Covalent Organic Cage Compound

, Authors: Natalie Schäfer, Michael Bühler, Lisa Heyer, Merle Röhr, Florian Beuerle
Version undefined posted 10 December 2020
Posted
Dec 10, 2020
10.26434/chemrxiv.13353257.v1
 
Category: Analytical Chemistry
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Efficient PCA-Exploration of High-Dimensional Datasets

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Version undefined posted 10 December 2020
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Dec 10, 2020
10.26434/chemrxiv.13340711.v1
 
Category: Theoretical and Computational Chemistry
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Inhibition of SARS-CoV-2 Main Protease: A Repurposing Study That Targets the Dimer Interface of the Protein

, Authors: Hanife Pekel, Metehan Ilter, Ozge Sensoy
Version undefined posted 10 December 2020
Posted
Dec 10, 2020
10.26434/chemrxiv.13353434.v1
 
Category: Catalysis
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Local Structural Changes in Polyamorphous (Ni,Fe)Ox Electrocatalysts Suggest a Dual-Site Oxygen Evolution Reaction Mechanism

, Authors: Martin Schoen, Nicholas Randell, Oliver Calderon, Santiago Jimenez Villegas, Katelynn Daly, Roman Chernikov, Simon Trudel
Version undefined posted 10 December 2020
Posted
Dec 10, 2020
10.26434/chemrxiv.13356614.v1
 
Category: Biological and Medicinal Chemistry
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Nature as a Treasure Trove for Anti-COVID-19: Luteolin and Naringenin from Indonesian Traditional Herbal Medicine Reveal Potential SARS-CoV-2 Mpro Inhibitors Insight from in Silico Studies

, Authors: Wahyu Prasetyo, Triana Kusumaningsih, Maulidan Firdaus
Version undefined posted 11 December 2020
Posted
Dec 11, 2020
10.26434/chemrxiv.13356842.v1
 
Category: Catalysis
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Zero-valent Palladium Single-Atoms Catalysts Confined in Black Phosphorus for Efficient Semi-hydrogenation

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Version undefined posted 11 December 2020
Posted
Dec 11, 2020
10.26434/chemrxiv.13356884.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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In silico screening for natural ligands to non-structural nsp7 conformers of SARS coronaviruses

, Authors: Rafael Blasco, Julio Coll
Version undefined posted 11 December 2020
Posted
Dec 11, 2020
10.26434/chemrxiv.12952115.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

, Authors: Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond
Version undefined posted 11 December 2020
Posted
Dec 11, 2020
10.26434/chemrxiv.9897365.v4
 
Category: Organic Chemistry
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Working Paper
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Phytochemical Screening, Antioxidant and Antibacterial Activity of the Root Extract of Cyphostemma Adenocaule (Steud. Ex A. Rich.) Wild & R.B.Drumm

, Authors: Abdulbasit Haliru Yakubu, Mohammed Mustapha Mohammed, Abdulqadir bukar bababe, Hassan Yesufu
Version undefined posted 11 December 2020
Posted
Dec 11, 2020
10.26434/chemrxiv.13296389.v1
 
Category: Catalysis
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Trapping the Short-Chain Odd Carbon Number Olefins Using Nickel(II)-catalyzed Tandem Ethylene Oligomerization and Friedel-Crafts Alkylation of Toluene

, Authors: Sergey Zubkevich, Vladislav Tuskaev, Svetlana Gagieva, Alexander Pavlov, Viktor N. Khrustalev, Anton Kosov, Olga Polyakova, Dmitry N. Zarubin, Elena G. Kononova, Valeria N. Talanova, Boris M. Bulychev
Version undefined posted 11 December 2020
Posted
Dec 11, 2020
10.26434/chemrxiv.13359551.v1
 
Category: Materials Science
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Working Paper
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From Starphenes to Non-Benzenoid Linear Conjugated Polymers by Substrate Templating

, Authors: Mohammed S. G. Mohammed, James Lawrence, Fátima García, Pedro Brandimarte, Alejandro Berdonces-Layunta, Dolores Pérez, Daniel Sánchez-Portal, Diego Peña, Dimas de Oteyza
Version undefined posted 11 December 2020
Posted
Dec 11, 2020
10.26434/chemrxiv.13359440.v1
 
Category: Energy
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Characterising Lithium-Ion Electrolytes via Operando Raman Microspectroscopy

, Authors: Jack Fawdon, Johannes Ihli, Fabio La Mantia, Mauro Pasta
Version undefined posted 11 December 2020
Posted
Dec 11, 2020
10.26434/chemrxiv.13359344.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Switchable Electrohydrodynamic Capillary Bridges

, Authors: Tianxing Ma, Darrel Dsouza, Matthew Signorelli, Krysten Ryerson, Michael Loewenberg, Chinedum Osuji, Jonathan Singer
Version undefined posted 11 December 2020
Posted
Dec 11, 2020
10.26434/chemrxiv.13360394.v1
 
Category: Inorganic Chemistry
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Working Paper
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One-Pot, Room-Temperature Conversion of CO2 into Porous Metal−Organic Frameworks

, Authors: Kentaro Kadota, You-Lee Hong, Yusuke Nishiyama, Easan Sivaniah, Daniel Packwood, Satoshi Horike
Version undefined posted 11 December 2020
Posted
Dec 11, 2020
10.26434/chemrxiv.13363694.v1
 
Category: Materials Science
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Working Paper
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The role of conical intersections on the efficiency of fluorescent organic molecular crystals

, Authors: Miguel Rivera, Ljiljana Stojanovic, Rachel Crespo Otero
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.12058953.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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∆SCF Dyson Orbitals and Pole Strengths from Natural Ionization Orbitals

, Authors: Hassan Harb, Hrant Hratchian
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13365326.v1
 
Category: Catalysis
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Working Paper
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Chemo-Bio Catalysis Using Carbon Supports: Application in H2-Driven Cofactor Recycling

, Authors: Xu Zhao, Sarah Cleary, Ceren Zor, Nicole Grobert, Holly Reeve, Kylie Vincent
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13365386.v1
 
Category: Polymer Science
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Working Paper
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Reversible Multilayered Vesicle-like Structures with Fluid Hydrophobic and Interpolyelectrolyte Layers

, Authors: Anastasiia Murmiliuk, Sergey K. Filippov, Oleg Rud, Peter Košovan, Zdeněk Tošner, Aurel Radulescu, Athanasios Skandalis, Stergios Pispas, Miroslav Šlouf, Miroslav Štěpánek
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13365659.v1
 
Category: Materials Science
,
Working Paper
, Title:

Exploring the Effects of Bay Position Chlorination on the Emissive Properties of Chloro-(Chloro)n-Boron Subnaphthalocyanines for Light Emission.

, Authors: Saul T.E. Jones, Andrew J. Pearson, Jeremy D. Dang, Neil Greenham, Timothy Bender, Dan Credgington
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13366190.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Synthesis of Deuterated Surrogate Standards for the Analysis of Legally Regulated Substances in Cosmetics

, Authors: Fariña Beatriz, Carlos González, Manuel Lolo, F. Javier Sardina
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13366274.v1
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Exploring the Utility of Compound-Specific Isotope Analysis for Assessing Ferrous Iron-Mediated Reduction of RDX in the Subsurface

, Authors: Yiran Tong, Matthew J. Berens, Bridget A. Ulrich, Jakov Bolotin, Jennifer H. Strehlau, Thomas Hofstetter, William Arnold
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13366316.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detection of a SARS-CoV-2 Sequence with Genosensors Using Data Analysis Based on Information Visualization and Machine Learning Techniques

, Authors: Juliana Coatrini Soares, Andrey Coatrini Soares, Valquiria Cruz Rodrigues, Pedro Ramon Almeida Oiticica, Paulo Augusto Raymundo-Pereira, José L. Bott-Neto, Lorenzo Antonio Buscaglia, Lucas Daniel Chiba Castro, Lucas Correia Ribas, Leonardo Scabini, Laís Canniatti Brazaca, Daniel Souza Correa, Luiz Henrique Capparelli Mattoso, Maria Cristina Ferreira de Oliveira, André Ponce Leon Ferreira Carvalho, Emanuel Carrilho, Odemir Matinez Bruno, Matias Melendez, Osvaldo N. Oliveira Jr
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13366379.v1
 
Category: Materials Science
,
Working Paper
, Title:

Collagen Pentablock Copolymers Form Smectic Liquid Crystals as Precursors for Mussel Byssus Fabrication

, Authors: Franziska Jehle, Tobias Priemel, Michael Strauss, Peter Fratzl, Luca Bertinetti, Matthew Harrington
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13369043.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantifying the Long-Range Coupling of Electronic Properties in Proteins with Ab Initio Molecular Dynamics

, Authors: Zhongyue Yang, Natalia Hajlasz, Adam Steeves, Heather Kulik
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13368692.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

On-Surface Porphyrin Transmetalation by Pb/Cu Redox Exchange

, Authors: Jan Herritsch, Stefan R. Kachel, Qitang Fan, Mark Hutter, Lukas Heuplick, Florian Münster, Michael Gottfried
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13370147.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Ionic Strength of the Liquid Phase of Different Sludge Streams in a Wastewater Treatment Plant

, Authors: Thomas Prot, Leon Korving, Mark van Loosdrecht
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13359437.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Response to Comment on “Boosted Molecular Mobility During Common Chemical Reactions”

, Authors: huan wang, Myeonggon Park, Ruoyu Dong, junyoung kim, Yoon-Kyoung Cho, tsvi tlusty, steve granick
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13345163.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Arylphosphonate-Tethered Porphyrins: Fluorescence Silencing Speaks a Metal Language in Living Enterocyte

, Authors: Claudia Keil, Julia Klein, Franz-Josef Schmitt, Yunus Zorlu, Hajo Haase, Gündoğ Yücesan
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13369835.v1
 
Category: Catalysis
,
Working Paper
, Title:

Asymmetric Three-Component Olefin Dicarbofunctionalization Enabled by Photoredox and Copper Dual Catalysis

, Authors: Peng-Zi Wang, Yuan Gao, Jun Chen, Xiao-Die Huan, Wen-Jing Xiao, Jia-Rong Chen
Version undefined posted 14 December 2020
Posted
Dec 14, 2020
10.26434/chemrxiv.13325669.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Screening of Natural Products Isolated from Mexican Herbal Medicines Against COVID-19

, Authors: Juan Carlos Gomez Verjan, Nadia Alejandra Rivero-Segyra
Version undefined posted 15 December 2020
Posted
Dec 15, 2020
10.26434/chemrxiv.13369454.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Real-time Sensing of Trace Biomarkers from Viruses with a Microfluidic Immunosensor: A Case Study of SARS-CoV-2 Detection in Cold-chain Food

, Authors: Haochen Qi, Jian Zhang, Jayne Wu, Xin Fang, Fangshuo You, Wenci Zhao, Xiaoru Liu, Ying Chen, Lei Zheng
Version undefined posted 15 December 2020
Posted
Dec 15, 2020
10.26434/chemrxiv.13166774.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Integrated Docking and Enhanced Sampling Based Selection of Repurposing Drugs for SARS-CoV-2 by Targeting Host Dependent Factors

, Authors: Amit Kumawat, Sadanandam Namsani, Debabrata Pramanik, Sudip Roy, Jayant K. Singh
Version undefined posted 15 December 2020
Posted
Dec 15, 2020
10.26434/chemrxiv.13369763.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

, Authors: Stefan Grimme, Andreas Hansen, Sebastian Ehlert, Jan-Michael Mewes
Version undefined posted 15 December 2020
Posted
Dec 15, 2020
10.26434/chemrxiv.13333520.v2
 
Category: Materials Science
,
Working Paper
, Title:

Anisotropic Band-Edge Absorption of Millimeter-Size Zn(3-Ptz)2 Single Crystal Metal-Organic Frameworks

, Authors: Ignacio Chi-Duran, Ruben Fritz, Vanessa Olaya, Rodrigo Urzua-Leiva, Gloria I. Cárdenas-Jirón, Dinesh Pratap Singh, Felipe Herrera
Version undefined posted 15 December 2020
Posted
Dec 15, 2020
10.26434/chemrxiv.13370414.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Nanodiamond-Based Theranostic Agent for Light-Controlled Intracellular Heating and Nanoscale Temperature Sensing

, Authors: Yingke Wu, Md Noor A Alam, Priyadharshini Balasubramanian, Anna Ermakova, Stefan Fischer, Holger Barth, Manfred Wagner, Marco Raabe, Fedor Jelezko, Tanja Weil
Version undefined posted 15 December 2020
Posted
Dec 15, 2020
10.26434/chemrxiv.13334006.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photoactive Anthraquinone-Based Host-Guest Assembly for Long-Lived Charge Separation

, Authors: Ajay Jha, Kaustubh R. Mote, Suman Chandra, Perunthiruthy K. Madhu, Jyotishman Dasgupta
Version undefined posted 15 December 2020
Posted
Dec 15, 2020
10.26434/chemrxiv.13356476.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 4-O-Alkylated N-Acetylneuraminic Acid Derivatives

, Authors: Emil Johansson, Rémi Caraballo, Mikael Elofsson
Version undefined posted 15 December 2020
Posted
Dec 15, 2020
10.26434/chemrxiv.13372289.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Clustering of Synthetic Routes Using Tree Edit Distance

, Authors: Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum
Version undefined posted 15 December 2020
Posted
Dec 15, 2020
10.26434/chemrxiv.13372475.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Analysis of the Effect of [Tea][Ms] and [Tea][H2PO4] Ionic Liquids on the Structure and Stability of Aβ(17-42) Amyloid Protofibrils

, Authors: Dorothea Gobbo, Andrea Cavalli, Pietro Ballone, Antonio Benedetto
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.13373024.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Floating Mould Technique for the Programmed Assembly of Protocells into Protocellular Materials Capable of Non-Equilibrium Biochemical Sensing

, Authors: Agostino Galanti, Rafael Moreno Tortolero, Raihan Azad, Stephen Cross, Sean Davis, Pierangelo Gobbo
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.13373837.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Small Molecules to Destabilize the ACE2-RBD Complex: A Molecular Dynamics Study for Potential COVID-19 Therapeutics

, Authors: Meghdad Razizadeh, Mehdi Nikfar, Yaling Liu
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.13377119.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Role of Macrocyclic Conformational Steering in a Kinetic Route toward Bielschowskysin

, Authors: Paul Scesa, Lyndon M. West, Stephane Roche
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.13377173.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PASSer: Prediction of Allosteric Sites Server

, Authors: Hao Tian, Xi Jiang, Peng Tao
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.13360535.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Assessment of Sauvignon Blanc Aroma and Quality Gradings Based on Static Headspace-Gas Chromatography-Ion Mobility Spectrometry (SHS-GC-IMS): Merging Analytical Chemistry with Machine Learning

, Authors: Wenyao Zhu, Frank Benkwitz, Paul Kilmartin
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.13347317.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding

, Authors: Edward Miller, Robert Murphy, Daniel Sindhikara, Ken Borrelli, Matthew Grisewood, Fabio Ranalli, Steven Dixon, Steven Jerome, Nicholas Boyles, Tyler Day, Phani Ghanakota, Sayan Mondal, Salma B. Rafi, Dawn M. Troast, Robert Abel, Richard Friesner
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.11983845.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

First-Principles Calculations of Point Defect Formation and Anion Diffusion Mechanisms in the Oxyhydride Ba2ScHO3

, Authors: Akihide Kuwabara, Fumitake Takeiri, Haq Nawaz, Genki Kobayashi
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.12121254.v2
 
Category: Materials Science
,
Working Paper
, Title:

Precise and Efficient Phototheranostics: Molecular Engineering of Photosensitizers with Near-Infrared Aggregation-Induced Emission for Acid-Triggered Nucleus-Targeted Photodynamic Cancer Therapy

, Authors: Zhijun Zhang, Wenhan XU, Peihong Xiao, Miaomiao Kang, Dingyuan Yan, Haifei Wen, Nan Song, Dong Wang, Ben Zhong Tang
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.13140980.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Influence of a Single Ether Bond on Assembly, Orientation, and Miscibility of Phosphocholine Lipids at the Air-Water Interface

, Authors: Matthias Hoffmann, Simon Drescher, Christian Schwieger, Dariush Hinderberger
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.13370285.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Sialylation Fine-Tunes Glycoprotein Structural Microheterogeneity Associated with Alzheimer’s Disease as Captured by Native Ion Mobility-Mass Spectrometry

, Authors: Gongyu Li, Ashley Phetsanthad, Min Ma, Qinying Yu, Ashita Nair, Zhen Zheng, Kellen DeLaney, Fengfei Ma, Seungpyo Hong, Lingjun Li
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.13379957.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ionic Charge Manipulation Using Solution and Gas-Phase Chemistry to Facilitate Analysis of Highly Heterogeneous Protein Complexes in Native Mass Spectrometry

, Authors: Yang Yang, Chendi Niu, Cedric Bobst, Igor Kaltashov
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.13379975.v1
 
Category: Materials Science
,
Working Paper
, Title:

Photocatalytic Rejuvenation Enabled Self-Sanitizing, Reusable, and Biodegradable Masks Against COVID-19

, Authors: Qiang Li, Yongchao Yin, Daxian Cao, Pengcheng Luan, Ying Wang, Xiao Sun, hongli zhu
Version undefined posted 16 December 2020
Posted
Dec 16, 2020
10.26434/chemrxiv.13371413.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthetic Siglec-9 Agonists Inhibit Neutrophil Activation Associated with COVID-19

, Authors: Corleone Delaveris, Aaron Wilk, Nicholas Riley, Jessica Stark, Samuel Yang, Angela Rogers, Thanmayi Ranganath, Kari Nadeau, Catherine Blish, Carolyn Bertozzi
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13378148.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metrical Oxidation States of 1,4-Diazadiene (DAD) Derived Ligands

, Authors: F.J. de Zwart, Bente Reus, Annechien A.H. Laporte, Vivek Sinha, Bas de Bruin
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13378967.v1
 
Category: Polymer Science
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Working Paper
, Title:

A Rocking-Chair Proton Battery with Conducting Redox Polymer Active Materials and a Protic Ionic Liquid Electrolyte

, Authors: huan Wang, Rikard Emanuelsson, Christoffer Karlsson, Patric Jannasch, Maria Strømme, Martin Sjödin
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13379126.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Mass Spectrometry-Cleavable N-Terminal Tagging Strategy for System-Level Protease Activity Profiling

, Authors: Zixiang Fang, Maheshika SK Wanigasekara, Akop Yepremyan, Brandon Lam, Pawan Thapa, Frank Foss, Saiful Chowdhury
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13380089.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Gold(III) Aryl Complexes as Reagents for Constructing Hybrid Peptide-Based Assemblies via Cysteine S-Arylation

, Authors: Julia M. Stauber, Arnold L. Rheingold, Alexander Spokoyny
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13385114.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Labeling Preferences of Diazirines with Protein Biomolecules

, Authors: Alexander West, Giovanni Muncipinto, Hung-Yi Wu, Andrew Huang, Matthew T. Labenski, Christina Woo
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13373249.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

, Authors: Rae Corrigan, Guowei Qi, Andrew Thiel, Jack Lynn, Brandon Walker, Thomas Casavant, Louis Lagardère, Jean-Philip Piquemal, Jay Ponder, Pengyu Ren, Michael Schnieders
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13381046.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Wrapping up Viruses at Multiscale Resolution: Optimizing PACKMOL and SIRAH Execution for Simulating the Zika Virus.

, Authors: Martín Soñora, Leandro Martinez, Sergio Pantano, Matías R. Machado
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13093454.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Guide to Benchmarking Enzymatically Catalysed Reactions: The Importance of Accurate Reference Energies and the Chemical Environment

, Authors: Dominique A. Wappett, Lars Goerigk
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13371098.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

, Authors: Jian Zhu, Jing Huang
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.12973178.v2
 
Category: Materials Science
,
Working Paper
, Title:

Aerosol Multicoated Graphene Nanoplatelets/Nano Si Composite as Anodes in Li-Ion Batteries

, Authors: Pin-Yi Zhao, Antonio Ruiz Gonzalez, Yohan Dallagnese, Kwang Choy
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13347995.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

New High-Performance Porous Ionic Liquids for Low Pressure CO2 Capture

, Authors: Jocasta Avila, Luiz Fernando Lepre, Catherine Santini, Martin Tiano, Sandrine Denis-Quanquin, Kai Chung Szeto, Agilio Padua, Margarida Costa Gomes
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13382741.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Biomimetic Enterobactin Analogue Mediates Iron-Uptake and Cargo Transport into E. coli and P. aeruginosa

, Authors: Robert Zscherp, Janetta Coetzee, Johannes Vornweg, Jörg Grunenberg, jennifer herrmann, rolf müller, Philipp Klahn
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13383125.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Comparison Between Conventional Solvothermal and Aqueous Solution-based Production of UiO-66-NH2: Life Cycle Assessment, Techno-economic Assessment, and Implications for CO2 Capture and Storage

, Authors: Hongxi Luo, Fangwei Cheng, Luke Huelsenbeck, Natalie Smith
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13383179.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data Augmentation and Transfer Learning Strategies for Reaction Prediction in Low Chemical Data Regimes

, Authors: Yun Zhang, Ling Wang, Xinqiao Wang, Chengyun Zhang, Jiamin Ge, Jing Tang, An Su, Hongliang Duan
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13383275.v1
 
Category: Catalysis
,
Working Paper
, Title:

Non-Hydrolytic Sol-Gel Route to a Family of Hybrid Mesoporous Aluminosilicate Ethanol Dehydration Catalysts

, Authors: Ales Styskalik, Imène Kordoghli, Claude Poleunis, Arnaud Delcorte, Denis Dochain, Zdeněk Moravec, Julius Vida, Tomas Homola, Carmela Aprile, Luca Fusaro, François Devred, Damien Debecker
Version undefined posted 17 December 2020
Posted
Dec 17, 2020
10.26434/chemrxiv.13377212.v1
 
Category: Energy
,
Working Paper
, Title:

New Good Ionic Conductor: Ba-Deficient Ba3Y4O9 with Zr Substitution

, Authors: Katsuhiro Ueno, Naoyuki Hatada, Tetsuya Uda
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13385228.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Molecular Properties of Partially Fluorinated DNTTs

, Authors: Matthias W Tripp, Daniel Bischof, Maximilian Dreher, Gregor Witte, Ulrich Koert
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13385351.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Protein Footprinting, Conformational Dynamics and Interface-Adjacent Neutralization ‘Hotspots’ in the SARS-CoV-2 Spike Protein Receptor Binding Domain / Human ACE2 Interaction

, Authors: Dominic Narang, Matthew Balmer, D. Andrew James, Derek Wilson
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13385387.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Extensive Exploration of Ayurvedic Herbs to Prioritize Anti-Viral Drugs Alike Phytochemicals Against SARS-CoV-2 Using Network Pharmacology

, Authors: Neha Choudhary, Vikram Singh
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13385480.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Pushing the Limits of NMR Cryoporometry in Polymers from Nanometer to Micron

, Authors: J. Beau W. Webber, Alexandre Welle, vincent livadaris, Andrey Andreev
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13247291.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

, Authors: Shoichi Ishida, Kei Terayama, Ryosuke Kojima, Kiyosei Takasu, Yasushi Okuno
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13386092.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mixed Hierarchical Local Structure in a Disordered Metal–Organic Framework

, Authors: Adam Sapnik, Irene Bechis, Sean M. Collins, Duncan Johnstone, Giorgio Divitini, Andrew J Smith, Philip A. Chater, Mathew Addicoat, Tim Johnson, David A. Keen, Kim Jelfs, Thomas Bennett
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13386458.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Coupling Miniaturized Free-Flow Electrophoresis to Mass Spectrometry via a Multi-Emitter ESI Interface

, Authors: Matthias Jender, Stefan Höving, Pedro Novo, Erik Freier, Dirk Janasek
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13386758.v1
 
Category: Materials Science
,
Working Paper
, Title:

Thermochromic AIE Dual Phosphorescence via Temperature-Dependent sp3-Linked Donor-Acceptor Electronic Coupling

, Authors: Tao Wang, Zhubin Hu, Xiancheng Nie, Linkun Huang, Hui Miao, Xiang Sun, Guoqing Zhang
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.12599951.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Probing the Catalytically Active Species in POM-Catalyzed DNAmodel Hydrolysis

, Authors: Frederico Martins, Ángel Sanchez-Gonzalez, Jose Lanuza, Haralampos Miras, Xabier Lopez, Nuno Bandeira, Adrià Gil
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13387934.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Oxidative Ring Expansion of Cyclobutanols: Access to Functionalized 1,2-Dioxanes

, Authors: María Martín López Martín López, Nicolas Jamey, Alexis Pinet, Bruno Figadère, Ferrié Laurent
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13386917.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid Characterisation of Suspensions for Waste Treatment and Resource Recovery

, Authors: Joshua Wardrop, Sara J. Baldock, ian coote, Rachael Demaine, Peter R. Fielden, Alastair Martin
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13385429.v1
 
Category: Materials Science
,
Working Paper
, Title:

Extended Nucleation and Superfocusing in Colloidal Semiconductor Nanocrystal Synthesis

, Authors: P. Tim Prins, Federico Montanarella, Kim Dümbgen, Yolanda Justo, Johanna C. van der Bok, Stijn Hinterding, Jaco Geuchies, Jorick Maes, Kim De Nolf, Sander Deelen, Hans Meijer, Thomas Zinn, Andrei Petukhov, Freddy Rabouw, Celso de Mello Donega, Daniel Vanmaekelbergh, Zeger Hens
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13388042.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Theoretical Studies of the Acid-Base Equilibria in a Model Active Site of the Human 20S Proteasome

, Authors: Jon Uranga, Lukas Hasecke, Jonny Proppe, Jan Fingerhut, Ricardo A. Mata
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13388753.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing the Sequence Dependence of Pyrimidine-Pyrimidone (6-4) Photoproduct in a Duplex Double-Stranded DNA: A Challenge for Microsecond Range Simulation

, Authors: Natacha Gillet, Alessio Bartocci, Elise Dumont
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13404611.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

RegioSQM20: Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions

, Authors: Nicolai Ree, Andreas Gõller, Jan H. Jensen
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13378751.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Microwave-Assisted Xylanase Reaction: The Impact in the Production of Prebiotic Xylooligosaccharides

, Authors: Hugo Mobarec, Rodrigo Villagomez, Eva Nordberg Karlsson, Javier Linares-Pastén
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13401173.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cu(OTf)2-Mediated Ionizing Cross-Coupling of N(sp) and N(sp2) with Arylboronic Acids

, Authors: Allan Watson, Nicola Bell, Chao Xu, James Fyfe, Julien Vantourout, Jeremy Brals, sonia chabbra, Bela Bode, David Cordes, Alexandra Slawin, Thomas McGuire
Version undefined posted 18 December 2020
Posted
Dec 18, 2020
10.26434/chemrxiv.13399307.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Probing the Structural Features and the Micro-heterogeneity of Various Deep Eutectic Solvents and their Water Dilutions by the Photophysical Behaviour of Two Fluorophores

, Authors: Matteo Tiecco, Irene Di Guida, Pier Luigi Gentili, Raimondo Germani, Carmela Bonaccorso, Alessio Cesaretti
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13395683.v1
 
Category: Materials Science
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Motion Restricted by Hydration Shell: A Self-Reporting System for Visualizing Electrolyte Interactions

, Authors: Hao Xing, Junkai Liu, Xiaowei Wang, Yeqing Yu, Ying Yu,, Haoran Wang, Huaqiang Ju, Yang Yang, Yanjun Lin, Xiaosong Wang, Ben Zhong Tang
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13396184.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Long-Term Stable Metal Organic Framework (MOF) Based Mixed Matrix Membranes for Ultrafiltration

, Authors: Muayad Al-shaeli, Stefan J. D. Smith, Shanxue Jiang, Huanting Wang, Kaisong Zhang, Bradley P. Ladewig
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13399367.v1
 
Category: Analytical Chemistry
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, Title:

Spatial Segmentation of Mass Spectrometry Imaging Data by Combining Multivariate Clustering and Univariate Thresholding

, Authors: hang hu, ruichuan yin, Hilary Brown, Julia Laskin
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13400402.v1
 
Category: Energy
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Computational Study of Inverted All-Inorganic Perovskite Solar Cells Based on CsPbIxBr3-X Absorber Layer with Band Gap of 1.78 eV

, Authors: Nahuel Martínez, Carlos Pinzón, Guillermo Casas, Fernando Alvira, Marcelo Cappelletti
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13382069.v1
 
Category: Inorganic Chemistry
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Spatiotemporal Control of Supramolecular Polymerization and Gelation of Metal-Organic Polyhedra

, Authors: alexandre legrand, Li-Hao Liu, Philipp Royla, Takuma Aoyama, Gavin Craig, arnau carne-sanchez, Kenji Urayama, Jan J. Weigand, Chia-Her Lin, Shuhei Furukawa
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13414646.v1
 
Category: Catalysis
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Zero-Valent Pd Atoms Anchored on Polyoxometalate for Low Temperature Hydrodeoxygenation

, Authors: Max J. Huelsey, Geng Sun, Bin Zhang, Yao Xu, Shipeng Ding, Sie Shing Wong, Ying Zheng, Shinya Furukawa, Hiroyuki Asakura, Yongqiang Cheng, Zili Wu, Rui Si, Ding Ma, Philippe Sautet, Ning Yan
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13414691.v1
 
Category: Materials Science
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Working Paper
, Title:

Polymer Cyclization as a General Strategy for the Emergence of Hierarchical Nanostructures

, Authors: Chaojian Chen, Manjesh Kumar Singh, Katrin Wunderlich, Sean Harvey, Manfred Wagner, George Fytas, Kurt Kremer, Debashish Mukherji, David Yuen Wah Ng, Tanja Weil
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13168139.v2
 
Category: Theoretical and Computational Chemistry
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, Title:

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

, Authors: Kristian Kříž, Martin Nováček, Jan Řezáč
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13414931.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Stereoselective and Stereospecific Triflate Mediated Intramolecular Schmidt Reaction: Easy Access to Alkaloid Skeletons

, Authors: Lars Gnägi, Remo Arnold, Florence Giornal, Harish Jangra, Ajoy Kapat, Erich Nyfeler, Hendrik Zipse, Robin Marc Schärer, Philippe Renaud
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.12594962.v2
 
Category: Analytical Chemistry
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Working Paper
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Native Separation and Metallation Analysis of SOD1 Protein from the Human Central Nervous System: A Methodological Workflow

, Authors: Stéphane Roudeau, Benjamin G. Trist, Asuncion Carmona, Katherine M. Davies, Glenda M. Halliday, Yann Rufin, Stéphane Claverol, Stijn J.M. Van Malderen, Gerald Falkenberg, Kay L. Double, Richard Ortega
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13415918.v1
 
Category: Analytical Chemistry
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Working Paper
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An uncomplicated electrochemical sensor combining a perfluorocarbon SAM and ACE2 as the bio-recognition element to sensitively and specifically detect SARS-CoV-2 in complex samples.

, Authors: Vincent Vezza, Adrian Butterworth, Perrine Lasserre, Ewen O Blair, Alexander MacDonald, Stuart Hannah, Christopher Rinaldi, Paul A Hoskisson, Andrew C Ward, Alistair Longmuir, Steven Setford, Michael E Murphy, Damion Corrigan
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13416272.v1
 
Category: Theoretical and Computational Chemistry
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, Title:

Towards a cheminformatic design for quantum mechanical enzyme models: the case of catechol-O-methyltransferase

, Authors: Thomas Summers, Qianyi Cheng, Manuel Palma, Diem-Trang Pham, Dudley Kelso III, Charles Edwin Webster, Nathan DeYonker
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.12756245.v2
 
Category: Materials Science
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Working Paper
, Title:

Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics

, Authors: Riley Hanus, Janine George, Max Wood, Alexander Bonkowski, Yongqiang Cheng, Douglas L. Abernathy, Michael E. Manley, Geoffroy Hautier, G. Jeffrey Snyder, Raphaël Hermann
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.12252056.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Molecular Design of a “Two-in-One” Orthosteric-Allosteric Chimeric Mutant Selective EGFR Inhibitor

, Authors: Florian Wittlinger, David E. Heppner, Ciric To, Marcel Guenther, Bo Hee Shin, Jaimin K. Rana, Anna M. Schmoker, Tyler S. Beyett, Pasi A. Jänne, Michael J. Eck, Stefan Laufer
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13416452.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Deconvolving Native and Intact Protein Mass Spectra with UniDec

, Authors: Marius Kostelic, Michael Marty
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13417118.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Folding-Controlled Assembly of Ortho-Phenylene-Based Macrocycles

, Authors: Viraj kirinda, Scott Hartley
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13417505.v1
 
Category: Biological and Medicinal Chemistry
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Imaging Reversible Mitochondrial Membrane Potential Dynamics with a Small Molecule, Permeable, Internally Redistributing for Inner Membrane Targeting Rhodamine Voltage Reporter

, Authors: Pavel Klier, Julia Martin, Evan Miller
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13420610.v1
 
Category: Catalysis
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Working Paper
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Cobalt- and Iron-Catalyzed Regiodivergent Alkene Hydrosilylations

, Authors: Sheng Zhang, Jia-Shiang Liao, Daniel Unruh, Guigen Li, Michael Findlater
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13424102.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Biphenylene Sheet: A Nonbenzenoid Carbon Allotrope

, Authors: Qitang Fan, Linghao Yan, Matthias W Tripp, Ondrej Krejci, Stavrina Dimosthenous, Stefan R. Kachel, Mengyi Chen, Adam S. Foster, Ulrich Koert, Peter Liljeroth, Michael Gottfried
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13423997.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

In Silico Drug Repositioning Against Human NRP1 to Block SARS-CoV-2 Host Entry

, Authors: Seref Gul
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13425005.v1
 
Category: Inorganic Chemistry
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Working Paper
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Ligand-Based H2 Transfer with Dihydrazonopyrrole Complexes of Nickel

, Authors: Andrew McNeece, Kate Jesse, Alexander S. Filatov, Joseph Schneider, John Anderson
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13425917.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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A Small Molecule – Protein Hybrid for Voltage Imaging via Quenching of Bioluminescence

, Authors: Brittany Benlian, Pavel Klier, Kayli Martinez, Marie Schwinn, Thomas Kirkland, Evan Miller
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13426412.v1
 
Category: Materials Science
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Working Paper
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Bio-inspired Artificial Helical Chromatophore for Stealth Mode

, Authors: duck weon lee
Version undefined posted 21 December 2020
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Dec 21, 2020
10.26434/chemrxiv.13428395.v1
 
Category: Organic Chemistry
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Working Paper
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Visible-Light Induced Singlet Nucleophilic Carbenes: Rapid and Mild Access to Fluorinated Tertiary Alcohol Derivatives

, Authors: Daniel Priebbenow, Rowan Pilkington, Anastasios Polyzos
Version undefined posted 21 December 2020
Posted
Dec 21, 2020
10.26434/chemrxiv.13431158.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Structural Revisions of Diterpenoid Alkaloids

, Authors: Feng-Peng Wang
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13395383.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Interfacial Electron Transfer and Ion Solvation in the Solid Electrolyte Interphase

, Authors: Jeongmin Kim, Brett Savoie, Thomas Miller
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13385186.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Catalytic Mechanism of the Colistin Resistance Protein MCR-1

, Authors: Reynier Suardiaz, Emily Lythell, Philip Hinchliffed, Marc van der Kamp, James Spencer, Natalie Fey, Adrian Mulholland
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13440179.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Water-SARS-CoV-2 Interaction-Based Mechanism Inhibiting Virus Attachment to Host Cells

, Authors: Valery Shalatonin
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13443392.v1
 
Category: Physical Chemistry
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Working Paper
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Excited State Dynamics of Perylenediimide films with Isopropyl phenyl- and Undecane-Substitution

, Authors: Qiu-Shi Ma, Cheng-Wei Ju, Ruihua Pu, Wenjie Zhang, Xian Lin, Yihan Chen, Weimin Liu
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.12821492.v2
 
Category: Nanoscience
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Working Paper
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On-Surface Mechanochemistry Synthesis of Non-Alternant Non-Benzenoid Aromatic Compounds Containing 4 to 8-Membered Rings

, Authors: Benjamin Mallada, Bruno de la Torre, Jesus I. Mendieta-Moreno, Dana Nachtigalova, Adam Matej, Mikulas Matousek, Pingo Mutombo, Jiri Brabec, Libor Veis, Timothée Cadart, Martin Kotora, Pavel Jelinek
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13455908.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach

, Authors: Dmitry V. Zankov, Mariia Matveieva, Aleksandra Nikonenko, Ramil Nugmanov, Alexandre Varnek, Pavel Polishchuk, Timur Madzhidov
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13456277.v1
 
Category: Inorganic Chemistry
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Working Paper
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Insulating Composites Made from Sulfur, Canola Oil, and Wool

, Authors: Israa Bu Najmah, Nicholas Lundquist, Melissa K. Stanfield, Filip Stojcevski, Jonathan A. Campbell, Louisa Esdaile, Christopher T Gibson, David A. Lewis, Luke C. Henderson, Tom Hasell, Justin Chalker
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13464842.v1
 
Category: Organic Chemistry
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Working Paper
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Synthesis of Ruthenium Bipyridyl Linked with Steroidal Oxidative Quencher for Photo Redox Studies

, Authors: Sudershan Reddy Gondi
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13465682.v1
 
Category: Physical Chemistry
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Working Paper
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Electrostatics, Charge Transfer, and the Nature of the Halide-Water Hydrogen Bond

, Authors: John Herbert, Kevin Carter-Fenk
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13465688.v1
 
Category: Biological and Medicinal Chemistry
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A Glycan FRET Assay for Detection and Characterization of Catalytic Antibodies to the Cryptococcus neoformans Capsule

, Authors: Conor Crawford, Maggie P. Wear, Daniel F. Q. Smith, Clotilde d'Errico, Scott McConnell, Arturo Casadevall, Stefan Oscarson
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.12144699.v3
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Impact of Noble-Gas Filler Atoms on the Lattice Thermal Conductivity of CoSb3 Skutterudites: First-Principles Modelling

, Authors: Jianqin Tang, Jonathan Skelton
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13227836.v2
 
Category: Analytical Chemistry
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Working Paper
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Robust and Facile Automated Radiosynthesis of [18F]FSPG on the GE FASTlab

, Authors: Richard Edwards, Hannah Greenwood, Timothy Witney
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13434143.v2
 
Category: Organic Chemistry
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Working Paper
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Cobalt-Catalyzed Intermolecular [2+2+2] Cycloaddition of Nitriles and Alkynes: Facile Synthesis of Polyarylpyridines and Their Mechanochemical Cyclodehydrogenation to Nitrogen-Containing Polyaromatics

, Authors: Chang-Sheng Wang, Qiao Sun, Felipe Garcia, Chen Wang, Naohiko Yoshikai
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13465697.v1
 
Category: Organic Chemistry
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Working Paper
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Correlation between Yield and Reduced Mass of Raw Materials in Reaction of Fullerene

, Authors: Masatoshi Kawashima
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13465718.v1
 
Category: Catalysis
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Working Paper
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Ternary Ruthenium Complex Hydrides for Ammonia Synthesis

, Authors: Qianru Wang, Jaysree Pan, Jianping Guo, Heine Anton Hansen, Hua Xie, Ling Jiang, Lei Hua, Haiyang Li, Yeqin Guan, Peikun Wang, Wenbo Gao, Lin Liu, Hunjun Cao, Zhitao Xiong, Tejs Vegge, Ping Chen
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13465760.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors

, Authors: Rocco Meli, Andrew Anighoro, Mike Bodkin, Garrett Morris, Philip Biggin
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13469625.v1
 
Category: Energy
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Machine Learning-Guided Equations for Super-Fast Prediction of Methane Storage Capacities of COFs

, Authors: Alauddin Ahmed
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13469787.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Direct Air Capture of CO2 with Aqueous Peptides and Crystalline Guanidines

, Authors: Radu Custelcean, Kathleen A. Garrabrant, Pierrick Agullo, Neil J. Williams
Version undefined posted 22 December 2020
Posted
Dec 22, 2020
10.26434/chemrxiv.13469985.v1
 
Category: Organic Chemistry
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Working Paper
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Evolving to an Ideal Synthesis of Molnupiravir, an Investigational Treatment for COVID-19

, Authors: Tamas Benkovics, John McIntosh, Steven Silverman, Jongrock Kong, Peter Maligres, Tetsuji Itoh, Hao Yang, Mark Huffman, Deeptak Verma, Weilan Pan, Hsing-I Ho, Jonathan Vroom, Anders Knight, Jessica Hurtak, William Morris, Neil Strotman, Grant Murphy, Kevin Maloney, Patrick Fier
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13472373.v1
 
Category: Catalysis
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Working Paper
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Metal-Support Interactions and C1 Chemistry: Transforming Pt-CeO2 into a Highly Active and Stable Catalyst for the Conversion of Carbon Dioxide and Methane

, Authors: Feng Zhang, Ramón A. Gutiérrez, Pablo Lustemberg, Zongyuan Liu, Ning Rui, Tianpin Wu, Pedro J. Ramírez, Wenqian Xu, Hicham Idriss, M. V. Ganduglia-Pirovano, Sanjaya D. Senanayake, José A. Rodriguez
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13471281.v1
 
Category: Inorganic Chemistry
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Exchange Bias in a Layered Metal–Organic Topological Spin Glass

, Authors: Ryan Murphy, Lucy Darago, Michael Ziebel, Elizabeth A. Peterson, Edmond W. Zaia, Michael W. Mara, Daniel J. Lussier, David K. Shuh, Jeffrey J. Urban, Jeffrey B. Neaton, Jeffrey R. Long
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13473099.v1
 
Category: Materials Science
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Working Paper
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Electrically-Induced Mixed Valence Causes Resistive Switching in Copper Helical Metallopolymers

, Authors: Jake L. Greenfield, Daniele Di Nuzzo, Emrys Evans, Satyaprasad P. Senanayak, Sam Schott, Jason T. Deacon, Adele Peugeot, William K. Myers, Henning Sirringhaus, Richard Friend, Jonathan Nitschke
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13473561.v1
 
Category: Inorganic Chemistry
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Closing the Yellow Gap with Eu- and Tb-Doped GaN: One Luminescent Host Resulting in Three Colours

, Authors: Cordula Braun, liuda Mereacre, Zheng Chen, Adam Slabon
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13473642.v1
 
Category: Agriculture and Food Chemistry
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Aptamer-Based Detection of Fumonisin B1: A Systematic Comparison with Conventional and Other Novel Methods

, Authors: Vicente Antonio Mirón Mérida, Yun Yun Gong, Francisco Goycoolea
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13473867.v1
 
Category: Physical Chemistry
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Working Paper
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On the Relationship Between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water

, Authors: Vinicius Cruzeiro, Andrew Wildman, Xiasong Li, Paesani Lab
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13474659.v1
 
Category: Analytical Chemistry
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A Computational Binding Affinity Estimation Protocol with Maximum Utilization of Experimental Data : A Case Study for Adenosine Receptor

, Authors: Il Kwon Cho, Sung Hyun Moon, Kwang-Hui Cho
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13440206.v2
 
Category: Inorganic Chemistry
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A New Twist on an ‘Old’ Ligand: A [Mn16] Double Square Wheel and a [Mn10] Contorted Wheel

, Authors: Euan Brechin, Constantinos J. Milios, Thomais Tziotzi, Marco Coletta, Mark Gray, Scott Dalgarno, Giulia Lorusso, Marco Evangelisti, Cameron Campbell
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13416881.v1
 
Category: Biological and Medicinal Chemistry
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Structural Determinants for the Mode of Action of the Imidazopyridine DS2 at d-containing g-Aminobutyric Acid Type A (GABAA) Receptors

, Authors: Bente Frølund, Frederik Rostrup, Christina Birkedahl Falk-Petersen, Kasper Harpsøe, Stine Buchleithner, Irene Conforti, Sascha Jung, David E. Gloriam, Tanja Schirmeister, Petrine Wellendorph
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13395416.v1
 
Category: Organic Chemistry
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Working Paper
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Variation in the Structure and Activity of Commercial Palladium on Carbon Catalysts

, Authors: Conor Crawford, Yan Qiao, Yequn Liu, Dongmei Huang, Wenjun Yan, Stefan Oscarson, Shuai Chen
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.12793634.v2
 
Category: Organic Chemistry
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Working Paper
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Total Synthesis of the Alleged Structure of Crenarchaeol Enables Structure Revision

, Authors: Mira Holzheimer, Jaap S. Sinninghe Damsté, Stefan Schouten, Adriaan J. Minnaard
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13475928.v1
 
Category: Materials Science
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Comparative Study of Plasmas Obtained by Femtosecond Laser Pulses Ablation in Si and SiO2

, Authors: Gustavo A. Torchia, Fernando Alvira
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13476039.v1
 
Category: Physical Chemistry
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Working Paper
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Negative X-Ray Expansion in Cadmium Cyanide

, Authors: Chloe Coates, Claire A. Murray, Hanna Boström, Emily Reynolds, Andrew Goodwin
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13415594.v1
 
Category: Catalysis
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Nickel-Catalyzed Reversible Functional Group Metathesis between Aryl Nitriles and Aryl Thioethers

, Authors: Tristan Delcaillau, Philip Boehm, Bill Morandi
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13379933.v1
 
Category: Nanoscience
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Working Paper
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Developing a Paper-Based Antigen Assay to Differentiate Between Coronaviruses and SARS-CoV-2 Spike Variants

, Authors: Delyan Hristov, Hom Rijal, Jose Gomez-Marquez, Kimberly Hamad
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13476738.v1
 
Category: Organic Chemistry
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Working Paper
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Stereorandomization as a Method to Probe Peptide Bioactivity

, Authors: Thissa N. Siriwardena, Bee-Ha Gan, Thilo Köhler, Christian van Delden, Sacha Javor, Jean-Louis Reymond
Version undefined posted 23 December 2020
Posted
Dec 23, 2020
10.26434/chemrxiv.13477089.v1
 
Category: Analytical Chemistry
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Working Paper
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Surface-Induced Dissociation of Protein Complexes Selected by Trapped Ion Mobility Spectrometry

, Authors: Erin Panczyk, Dalton Snyder, Mark. E. Ridgeway, Arpad Somogyi, Melvin A. Park, Vicki Wysocki
Version undefined posted 24 December 2020
Posted
Dec 24, 2020
10.26434/chemrxiv.13477275.v1
 
Category: Organic Chemistry
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Working Paper
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Electrochemical Synthesis of Isoxazolines: Method and Mechanism

, Authors: Samuel David Lee Holman, Neal Fazakerley, Darren poole, Diane M. Coe, Leonard Berlouis, Marc Reid
Version undefined posted 24 December 2020
Posted
Dec 24, 2020
10.26434/chemrxiv.13480263.v1
 
Category: Organic Chemistry
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Working Paper
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Tuning the Dynamics of Boronic Acid Hydrazones and Oximes with pH and Redox Control

, Authors: Gun Su Han, Dylan Domaille
Version undefined posted 24 December 2020
Posted
Dec 24, 2020
10.26434/chemrxiv.13480275.v1
 
Category: Materials Science
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Working Paper
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In-Situ Generation of N-Heteroaromatic Polymers: Metal-Free Polymerization and Multiple Functionalities

, Authors: YUBING HU, Neng Yan, XIAOLIN LIU, Lingyu Pei, Canbin Ye, Wen-Xiong Wang, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 24 December 2020
Posted
Dec 24, 2020
10.26434/chemrxiv.13480947.v1
 
Category: Organic Chemistry
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Working Paper
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One-Step Simultaneous Synthesis of Circularly Polarized Luminescent Multiple Helicenes Using a Chrysene Framework

, Authors: Tomoyuki Ikai, Shoya Yamakawa, Nozomu Suzuki, Eiji Yashima
Version undefined posted 24 December 2020
Posted
Dec 24, 2020
10.26434/chemrxiv.13480431.v1
 
Category: Biological and Medicinal Chemistry
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A Methylation-Directed, Synthetic Pap Switch Based on Self-Complementary Regulatory DNA in an All-E. Coli Cell-Free Expression System

, Authors: Emanuel Worst, oemer Kurt, Marc Finkler, Marc Schenkelberger, Vincent Noireaux, Volkhard Helms, Albrecht Ott
Version undefined posted 24 December 2020
Posted
Dec 24, 2020
10.26434/chemrxiv.13482534.v1
 
Category: Organic Chemistry
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Working Paper
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Lipophilicity and Click Reactivity Determine the Performance of Bioorthogonal Tetrazine Tools in Pretargeted in Vivo Chemistry

, Authors: Johanna Stéen, Jesper Tranekjær Jørgensen, Denk Christoph, Umberto Maria Battisti, Kamilla Nørregaard, Patricia Edem, Klas Bratteby, Vladimir Shalgunov, Wilkovitsch Martin, Dennis Svatunek, Christian Bernard Matthijs Poulie, Lars Hvass, Marina Simon, Wanek Thomas, Raffaella Rossin, Marc Robillard, Jesper Langgaard Kristensen, Hannes Mikula, Andreas Kjaer, Matthias Herth
Version undefined posted 24 December 2020
Posted
Dec 24, 2020
10.26434/chemrxiv.13482594.v1
 
Category: Catalysis
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Working Paper
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Gold-Catalyzed Carboamination of Allenes by Tertiary Amines Proceeding with Benzylic Group Migration

, Authors: Pierre Milcendeau, Vincent Gandon, Xavier Guinchard
Version undefined posted 24 December 2020
Posted
Dec 24, 2020
10.26434/chemrxiv.13482681.v1
 
Category: Physical Chemistry
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Working Paper
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The Necessity of Periodic Boundary Conditions for the Accurate Calculation of Crystalline Terahertz Spectra

, Authors: Peter Banks, Luke burgess, Michael Ruggiero
Version undefined posted 24 December 2020
Posted
Dec 24, 2020
10.26434/chemrxiv.13473063.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

, Authors: Brajesh Rai, Vishnu Sresht, Qingyi Yang, Rayomond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken
Version undefined posted 24 December 2020
Posted
Dec 24, 2020
10.26434/chemrxiv.13483185.v1
 
Category: Physical Chemistry
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Working Paper
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Machine Learning-Based Model Selection and Parameter Estimation from Kinetic Data of Complex First-Order Reaction Systems

, Authors: László Zimányi, Áron Sipos, Ferenc Sarlós, Rita Nagypál, Géza Groma
Version undefined posted 24 December 2020
Posted
Dec 24, 2020
10.26434/chemrxiv.13483335.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Hinge Binder Scaffold Hopping Identifies Potent Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CAMKK2) Inhibitor Chemotypes

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Version undefined posted 28 December 2020
Posted
Dec 28, 2020
10.26434/chemrxiv.13484763.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Programmed Assembly of Bespoke Prototissue Spheroids on a Microfluidic Platform

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Version undefined posted 28 December 2020
Posted
Dec 28, 2020
10.26434/chemrxiv.13487247.v1
 
Category: Analytical Chemistry
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Working Paper
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SP3-FAIMS Chemoproteomics for High Coverage Profiling of the Human Cysteinome

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Version undefined posted 28 December 2020
Posted
Dec 28, 2020
10.26434/chemrxiv.13487364.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Equation-of-Motion Coupled-Cluster Method with Double Electron-Attaching Operators: Theory, Implementation, and Benchmarks

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Version undefined posted 28 December 2020
Posted
Dec 28, 2020
10.26434/chemrxiv.13379948.v2
 
Category: Nanoscience
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A Plasmon-Based Nanoruler to Probe the Mechanical Properties of Synthetic and Biogenic Nanosized Lipid Vesicles

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Version undefined posted 28 December 2020
Posted
Dec 28, 2020
10.26434/chemrxiv.13488120.v1
 
Category: Materials Science
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Working Paper
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The Role of Methyl Groups in the Early Stage of Thermal Polymerization of Polycyclic Aromatic Hydrocarbons Revealed by Molecular Imaging

, Authors: Pengcheng Chen, Shadi Fatayer, Bruno Schuler, Jordan N. Metz, Leo Gross, Nan Yao, Yunlong Zhang
Version undefined posted 28 December 2020
Posted
Dec 28, 2020
10.26434/chemrxiv.13368902.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Large Peptide Permeation Through a Membrane Channel: Understanding Protamine Translocation Through CymA from Klebsiella Oxytoca

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Version undefined posted 28 December 2020
Posted
Dec 28, 2020
10.26434/chemrxiv.13488789.v1
 
Category: Analytical Chemistry
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Working Paper
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High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology

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Version undefined posted 28 December 2020
Posted
Dec 28, 2020
10.26434/chemrxiv.13489158.v1
 
Category: Materials Science
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Working Paper
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Fabrication of Multilayered Composite Nanofibers Using Continuous Chaotic Printing and Electrospinning: Chaotic Electrospinning

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Version undefined posted 28 December 2020
Posted
Dec 28, 2020
10.26434/chemrxiv.13489200.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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A Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV2 Mpro

, Authors: Son Tung Ngo, Nguyen Minh Tam, Pham Minh Quan, Trung Hai Nguyen
Version undefined posted 28 December 2020
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Dec 28, 2020
10.26434/chemrxiv.13318523.v2
 
Category: Organic Chemistry
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Working Paper
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Superphanes: Old Yet New Binding–Agents for Highly Selective Recognition of Fluoride by Size–Sieving Effect

, Authors: Qing He, Aimin Li, Shenglun Xiong, Wei Zhou, Huijuan Zhai, Yuanchu Liu
Version undefined posted 28 December 2020
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Dec 28, 2020
10.26434/chemrxiv.13489608.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Virus Inactivation in Water Using Laser-Induced Graphene Filters

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Version undefined posted 29 December 2020
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Dec 29, 2020
10.26434/chemrxiv.13489398.v1
 
Category: Catalysis
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Ultra-Low Amounts of Palladium (0.005-0.05 Wt% Pd) Supported on Titania: Remarkable Low-Temperature Activity for NO Reduction with CO and Structure-Function Property Relationships in Methane Oxidation

, Authors: Konstantin Khivantsev, Libor Kovarik, Nicholas R. Jaegers, János Szanyi, Yong Wang
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.13489380.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

, Authors: Mengjie Liu, Alon Grinberg Dana, Matthew Johnson, Mark Goldman, Agnes Jocher, A. Mark Payne, Colin Grambow, Kehang Han, Nathan Wa-Wai Yee, Emily Mazeau, Katrin Blondal, Richard West, Franklin Goldsmith, William H. Green
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.13489656.v1
 
Category: Inorganic Chemistry
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Working Paper
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A Robust, Open-Flask, Moisture-Tolerant, and Scalable Route to Unprotected α/β-Amino Acid N-Carboxyanhydrides

, Authors: Zi-You Tian, HUA LU
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.13489857.v1
 
Category: Organic Chemistry
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Working Paper
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Synthesis and Screening of A DNA-Encoded Library of Non-Peptidic Macrocycles

, Authors: Eric Koesema, Animesh Roy, Nicholas G. Paciaroni, Thomas Kodadek
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.13490151.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Planar Tetracoordinate Fluorine Atoms

, Authors: Gabriela Castillo-Toraya, Mesías Orozco-Ic, Eugenia Dzib, Ximena Zarate, Filiberto Ortiz-Chi, jorge barroso, Gabriel Merino
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.13490199.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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A Novel Automated Screening Method For Combinatorial Small Molecules

, Authors: Pingshi Yu, Alistair Sterling, Jotun Hein
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.13490226.v1
 
Category: Organic Chemistry
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Working Paper
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1,1,4,4-Tetracyanobutadiene-Functionalized Anthracenes: Regioselectivity of Cycloadditions in the Synthesis of Small Near-IR Dyes

, Authors: Clotilde Philippe, Anh Thy Bui, Sabrinah Batsongo-Boulingui, ziemowit Pokladek, Katarzyna Matczyszyn, Olivier Mongin, Loïc Lemiègre, Frédéric Paul, Trevor Hamlin, Yann Trolez
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.13491135.v1
 
Category: Organic Chemistry
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Working Paper
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High-Throughput Quality Control Assay for the Solid-Phase Syn-thesis of DNA-Encoded Libraries of Macrocycles

, Authors: Animesh Roy, Thomas Kodadek
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.13491312.v1
 
Category: Physical Chemistry
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Working Paper
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Ultrathin Films of Pentacene on Ag(111): Charge-Transfer Bonding and Inter-Adsorbate Interactions

, Authors: Thomas Rockey, Michael Wilhelm, Hai-Lung Dai
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.13490460.v1
 
Category: Organic Chemistry
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Working Paper
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Applications of Mechanochemistry for the Synthesis of DNA on Ionic Liquid Supports

, Authors: christopher j ohnston, christopher hardacre, marie migaud
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.13490943.v1
 
Category: Physical Chemistry
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Working Paper
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Microscopic Structural Features of Water in Aqueous-Reline Mixture of Varying Composition

, Authors: Soham Sarkar, Atanu Maity, Rajarshi Chakrabarti
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.13490892.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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AutoGraph: Autonomous Graph Based Clustering of Small-Molecule Conformations

, Authors: Kiyoto Tanemura, Susanta Das, Kenneth M. Merz Jr.
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.13491543.v1
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
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Changes in criteria air pollution levels in the US before, during, and after Covid-19 stay-at-home orders: evidence from regulatory monitors

, Authors: Bujin Bekbulat, Joshua S. Apte, Dylan B Millet, Allen Robinson, Kelley C. Wells, Julian D. Marshall, Albert Presto
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.12275603.v10
 
Category: Theoretical and Computational Chemistry
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Working Paper
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An in Silico Scientific Basis for LL-37 as a Therapeutic and Vitamin D as Preventive for Covid-19.

, Authors: Kiran Bharat Lokhande, Tanushree Banerjee, K. Venkateswara Swamy, Manisha Deshpande
Version undefined posted 29 December 2020
Posted
Dec 29, 2020
10.26434/chemrxiv.12928202.v2
 
Category: Materials Science
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Working Paper
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Molten-Salt Flux Mediated Synthesis of ZnO-SnO2 Composites: Effects of Surface Areas and Crystallinities on Photocatalytic Activity

, Authors: Rachelle Austin, Feier Hou
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13497906.v1
 
Category: Physical Chemistry
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Working Paper
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Semi-Automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion

, Authors: Yalun Yu, Andreas Kramer, Andrew Simmonett, Rick Venable, Alex MacKerell, Jeffery Klauda, Richard W. Pastor, Bernard Brooks
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13480434.v1
 
Category: Physical Chemistry
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Working Paper
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CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for PE, PG, and Ether Lipids

, Authors: Yalun Yu, Andreas Kramer, Rick Venable, Bernard Brooks, Jeffery Klauda, Richard W. Pastor
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13480437.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Combining Generative Artificial Intelligence and On-Chip Synthesis for De Novo Drug Design

, Authors: Francesca Grisoni, Berend Huisman, Alexander Button, Michael Moret, Kenneth Atz, Daniel Merk, Gisbert Schneider
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13498587.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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De Novo Molecule Design Through Molecular Generative Model Conditioned by 3D Information of Protein Binding Sites

, Authors: Mingyuan Xu, Ting Ran, Hongming Chen
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13498332.v1
 
Category: Physical Chemistry
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Working Paper
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Guidelines for Tuning the Excited State Hückel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds

, Authors: Sílvia Escayola, Claire Tonnelé, Eduard Matito, Albert Poater, Henrik Ottosson, Miquel Solà, David Casanova
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13498515.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Formulation and Implementation of Density Functional Embedding Theory using Products of Basis Functions

, Authors: Vladimir Rybkin
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13498704.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

, Authors: Ignacio Fernández Galván, Gerardo Raggi, Roland Lindh
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13187561.v3
 
Category: Analytical Chemistry
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Working Paper
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Hydrogen Peroxide-Responsive AIE Probe for Imaging-Guided Organelle Targeting and Photodynamic Cancer Cell Ablation

, Authors: Qian WU, Youmei Li, Ying Li, Dong Wang, Ben Zhong Tang
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13502445.v1
 
Category: Organic Chemistry
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Working Paper
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Triplet State Baird-Aromaticity in Macrocycles: Scope, Limitations and Complications

, Authors: Rabia Ayub, Ouissam El Bakouri, Joshua R. Smith, Kjell Jorner, Henrik Ottosson
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13029359.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Mechanistic Analysis of Light-Driven Overcrowded Alkene-Based Molecular Motors by Multiscale Molecular Simulations

, Authors: Mudong Feng, Michael K. Gilson
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13499439.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Non-adiabatic Matsubara Dynamics and Non-adiabatic Ring Polymer Molecular Dynamics

, Authors: Sutirtha N. Chowdhury, Pengfei Huo
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13501668.v1
 
Category: Theoretical and Computational Chemistry
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Direct Non-adiabatic Simulations of the Photoinduced Charge Transfer Dynamics

, Authors: Sharma Yamijala, Pengfei Huo
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13501899.v1
 
Category: Physical Chemistry
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Working Paper
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Using HOESY NMR Spectroscopy to Characterise Pre-Nucleation Aggregates

, Authors: Raitis Bobrovs, Andrievs Auseklis Auzins, Laura Drunka, Rimants Metlans, Ruslans Muhamadejevs, Kristaps Jaudzems
Version undefined posted 30 December 2020
Posted
Dec 30, 2020
10.26434/chemrxiv.13502358.v1
 
Category: Organometallic Chemistry
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Kinetic Insights into Cyanosilylation of Aldehydes Catalyzed by a Covalently Bridged Dinuclear (Salen)titanium Complex

, Authors: Zhipeng Zhang, Zheng Wang, Kuiling Ding
Version undefined posted 31 December 2020
Posted
Dec 31, 2020
10.26434/chemrxiv.13502550.v1
 
Category: Biological and Medicinal Chemistry
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Free Energy Landscapes for RBD Opening in SARS-CoV-2 Spike Glycoprotein Simulations Suggest Key Interactions and a Potentially Druggable Allosteric Pocket

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Version undefined posted 31 December 2020
Posted
Dec 31, 2020
10.26434/chemrxiv.13502646.v1
 
Category: Organometallic Chemistry
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Evaluation of the Effects of Chemically Enhanced Primary Treatment on Landfill Leachate and Sewage Co-treatment in Publicly Owned Treatment Works

, Authors: Harsh Patel, Brian Brazil, Helen Lou, ManoJ Jha, Stephanie Luster-Teasley, renzun zhao
Version undefined posted 31 December 2020
Posted
Dec 31, 2020
10.26434/chemrxiv.13503288.v1
 
Category: Organic Chemistry
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Working Paper
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O-Mesityl(sulfonyl)hydroxylamine: A Novel Reagent for Reduction of Electron Deficient α,β-Unsaturated Carbonyl Derivatives

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Version undefined posted 31 December 2020
Posted
Dec 31, 2020
10.26434/chemrxiv.12925238.v2
 
Category: Catalysis
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The Use of UiO-Type MOFs in Vapour Phase Soai Reactions

, Authors: Giuesppe rotunno, Gurpreet Kaur, Andrea Lazzarini, Carlo Buono, Mohamed Amedjkouh
Version undefined posted 31 December 2020
Posted
Dec 31, 2020
10.26434/chemrxiv.13503369.v1
 
Category: Physical Chemistry
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Working Paper
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Orbital-Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π∙∙∙π and Reverse Electron Lone Pairs∙∙∙π Interactions

, Authors: Sergey A. Shteingolts, Adam I. Stash, Vladimir G. Tsirelson, Robert R. Fayzullin
Version undefined posted 31 December 2020
Posted
Dec 31, 2020
10.26434/chemrxiv.13494990.v1
 
Category: Organic Chemistry
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Working Paper
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Synthesis of the C19–C30 Bis-THF Fragment of Iriomoteolide-13a via Stepwise SN2 Cyclization and Intramolecular syn-Oxypalladation

, Authors: Hui Zhao, Kai Gao, Haichen Ma, Tsz Chun Yip, Wei-Min Dai
Version undefined posted 31 December 2020
Posted
Dec 31, 2020
10.26434/chemrxiv.13506678.v1
 
Category: Organic Chemistry
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Working Paper
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Interrupted Aza-Wittig Reactions Using Iminophosphoranes to Synthesize 11C-Carbonyls

, Authors: Uzair Ismailani, Maxime Munch, Braeden Mair, Benjamin Rotstein
Version undefined posted 31 December 2020
Posted
Dec 31, 2020
10.26434/chemrxiv.13506702.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Proton Transfer in Bulk Water using the Full Adaptive QM/MM Method: Integration of Solute- and Solvent-Adaptive Approaches

, Authors: Hiroshi C. Watanabe, Masayuki Yamada, Yohichi Suzuki
Version undefined posted 31 December 2020
Posted
Dec 31, 2020
10.26434/chemrxiv.12638285.v3
 
Category: Materials Science
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Working Paper
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Augmenting Photosynthesis through Facile AIEgen-Chloroplast Conjugation and Efficient Solar Energy Utilization

, Authors: Haotian Bai, Haixiang Liu, Xu Chen, Rong Hu, MENG LI, Wei He, jian du, Anjun Qin, Jacky W. Y. Lam, Zhiyang Liu, Ryan Tsz Kin Kwok, Ben Zhong Tang
Version undefined posted 31 December 2020
Posted
Dec 31, 2020
10.26434/chemrxiv.13347353.v1
 
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