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Category: Organic Chemistry
,
Working Paper
, Title:

Post-Synthetic ‘Click’ Synthesis of RAFT Polymers with Pendant Self-Immolative Triazoles

, Authors: Timothy Forder, Peter Maschmeyer, Haoxiang Zeng, Derrick Roberts
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13507446.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Green Synthesis: Novel method for Substituted Anilines from its Benzyl Azides

, Authors: Sudershan Reddy Gondi
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.12967535.v2
 
Category: Catalysis
,
Working Paper
, Title:

Evaluating the Benefits of Kinetic Monte Carlo and Microkinetic Modeling for Catalyst Design Studies in the Presence of Lateral Interactions

, Authors: Xiao Li, Lars Grabow
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13012868.v3
 
Category: Catalysis
,
Working Paper
, Title:

Electrocatalytic O2 Reduction by an Organometallic Pd(III) Complex via a Binuclear Pd(III) Intermediate

, Authors: Soumalya Sinha, Liviu M. Mirica
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13508019.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Combining Molecular Dynamic Information and an Aspherical-Atom Data Bank in the Evaluation of the Electrostatic Interaction Energy in Multimeric Protein-Ligand Complex: A Case Study for HIV-1 Protease

, Authors: Prashant Kumar, Paulina Dominiak
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13513161.v1
 
Category: Catalysis
,
Working Paper
, Title:

Enabling in vivo Photocatalytic Activation of Rapid Bioorthogonal Chemistry by Repurposing Si-Rhodamine Fluorophores as Cytocompatible Far-Red Photocatalysts

, Authors: Chuanqi Wang, He Zhang, Tao Zhang, Xiaoyu Zou, Hui Wang, Julia Rosenberger, Raghu Vannam, William Trout, Xinqiao Jia, Zibo Li, Joseph Fox
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13513215.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Exfoliation and Optical Properties of Near-Infrared Fluorescent Silicate Nanosheets

, Authors: Gabriele Selvaggio, Milan Weitzel, Nazar Oleksiievets, Tabea A. Oswald, Robert Nißler, Ingo Mey, Volker Karius, Jörg Enderlein, Roman Tsukanov, Sebastian Kruss
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13350728.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Auxiliary Atomic Relay Center Facilitates Enhanced Magnetic Couplings in Blatter’s Radical

, Authors: Ashima Bajaj, Rishu Khurana, Md. Ehesan Ali
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13513881.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Piezoelectric Organic Crystals Autonomously Recombine and Selfheal Fracture with Precise Order

, Authors: SUROJIT BHUNIA, Shubham Chandel, Sumanta Kumar Karan, Somnath Dey, Akash Tiwary, SUSOBHAN DAS, Nishkarsh kumar, Rituparno Chowdhury, Saikat Mondal, Amit Mondal, Bhanu Bhusan Khatua, Nirmalya Ghosh, MALLA REDDY CHILLA
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13514194.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Metabolic Engineering Optimizes Bioorthogonal Glycan Labeling in Living Cells

, Authors: Anna Cioce, Ganka Bineva-Todd, Anthony J. Agbay, Junwon Choi, Thomas M. Wood, Marjoke Debets, William Browne, Holly Douglas, Chloe Roustan, Omur Yilmaz Tastan, Svend Kjaer, Jacob T. Bush, Carolyn Bertozzi, Benjamin Schumann
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13514365.v1
 
Category: Materials Science
,
Working Paper
, Title:

Toughening Hydrogels Through Force-triggered Chemical Reactions that Lengthen Polymer Strands

, Authors: Zi Wang, Xu Jun Zheng, Tetsu Ouchi, Tatiana Kouznetsova, Haley Beech, Sarah Av-Ron, Brandon Bowser, Shu Wang, Jeremiah Johnson, Julia Kalow, Bradley Olsen, Jian Ping Gong, Michael Rubinstein, Stephen Craig
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13514377.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis and Reactivity of (N2P2)Ni Complexes Stabilized by a Novel Diphosphonite Pyridinophane Ligand

, Authors: Kei Fuchigami, Michael B. Watson, Giang N. Tran, Nigam P. Rath, Liviu M. Mirica
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13514434.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Estimating the Geothermal Electricity Generation Potential of Sedimentary Basins Using genGEO (The Generalizable GEOthermal Techno-Economic Simulator)

, Authors: Benjamin Adams, Jonathan Ogland-Hand, Jeffrey M. Bielicki, Philipp Schädle, Martin Saar
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13514440.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Size-Matching Strategy to Differentiate Flexible Conformers for the Discovery of Novel Cages with Twin Cavities

, Authors: Zhenyu Yang, Chunyang Yu, Lihua Chen, Pan Li, Jiaolong Chen, Kim Jiayi Wu, Qiangyu Zhu, Yuquan Zhao, Xiaoning Liu, Shaodong Zhang
Version undefined posted 04 January 2021
Posted
Jan 04, 2021
10.26434/chemrxiv.13514816.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Universal Deep Learning Framework based on Graph Neural Network for Virtual Co-Crystal Screening

, Authors: Yuanyuan Jiang, Jiali Guo, Yjing Liu, Yanzhi Guo, Menglong Li, Xuemei Pu
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.13514903.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mutation Sites Are Distant from Remdesivir Binding Site in Human SARS-CoV-2 RNA-Dependent RNA Polymerase

, Authors: Kunchur Guruprasad
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.13515116.v1
 
Category: Materials Science
,
Working Paper
, Title:

Revisiting Relaxation Model towards Prediction of Longterm Mechanical Behavior of Semicrystalline Fibers?

, Authors: Christina Schippers, Thomas Bahners, Larisa Tsarkova, Jochen S. Gutmann, Ernst Cleve
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.13507596.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Dipeptides and Ruthenium-Phenanthroline Derivative for Photo Redox Studies

, Authors: Sudershan Reddy Gondi
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.13489899.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Asymmetric Reductive Cross-Coupling of a-Chloroesters with (Hetero)Aryl Iodides

, Authors: Travis DeLano, Sara Dibrell, Caitlin Lacker, Adam Pancoast, kelsey poremba, Leah Cleary, Matthew Sigman, Sarah Reisman
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.13474638.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Direct and Telescopic Mechanochemical Synthesis of Higher-order Organic-Inorganic Hybrid Cocrystals: Tuning Order, Functionality and Size in Cocrystal Design

, Authors: Zi xuan Ng, Davin Tan, Wei Liang Teo, felix leon, Xiaoyan Shi, Ying Sim, yongxin Li, Rakesh Ganguly, Yanli Zhao, Sharmarke Mohamed, Felipe Garcia
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.13515938.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Self-Guiding Polymeric Prodrug Micelles with Two Aggregation-Induced Emission Photosensitizers for Enhanced Chemo-Photodynamic Therapy

, Authors: Xiaoqing Yi, Jingjing Hu, Jun Dai, Xiaoding Lou, Zujin Zhao, Fan Xia, Ben Zhong Tang
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.13160750.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

First Principle Investigations of Long-range Magnetic Exchange Interactions via Polyacene Coupler

, Authors: Prabhleen Kaur, Md. Ehesan Ali
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.12776222.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

, Authors: Hillary Pan, Alex Ganose, Matthew Horton, Muratahan Aykol, Kristin Persson, Nils Zimmermann, Anubhav Jain
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.12508229.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Study of Y-Aromaticity. IV. Tridentenes with Irregular Arm Lengths

, Authors: Takayuki OHMAE
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.13515980.v1
 
Category: Energy
,
Working Paper
, Title:

Excited State Character of Cibalackrot-Type Compounds Interpreted in Terms of Hückel-Aromaticity: A Rational for Singlet Fission Chromophore Design

, Authors: Weixuan Zeng, Ouissam El Bakouri, Dariusz Szczepanik, Hugo Bronstein, Henrik Ottosson
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.13515989.v1
 
Category: Materials Science
,
Working Paper
, Title:

Quantifying Nanoparticle Assembly States in Polymer Matrix Through Deep Learning

, Authors: Eric Qu, Andrew Jimenez, Sanat Kumar, Kai Zhang
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.13516550.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

ClipsMS: An Algorithm for Analyzing Internal Fragments Resulting from Top-Down Mass Spectrometry

, Authors: Carter Lantz, Muhammad A. Zenaidee, Benqian Wei, Zachary Hemminger, Rachel R. Ogorzalek Loo, Joseph Loo
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.13518050.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Evaluation of the Extent of Haptoglobin Glycosylation Using Orthogonal Intact-Mass MS Approaches

, Authors: Yang Yang, Jake W. Pawlowski, Ian J. Carrick, Igor Kaltashov
Version undefined posted 05 January 2021
Posted
Jan 05, 2021
10.26434/chemrxiv.13518512.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Robust and General Procedure for Carbon Isotope Labeling of Linear Urea Derivatives with Carbon Dioxide

, Authors: Victor Babin, Antoine Sallustrau, Olivier Loreau, Fabien Caillé, Amélie Goudet, Héloïse Cahuzac, Antonio Del Vecchio, Frédéric Taran, Davide Audisio
Version undefined posted 06 January 2021
Posted
Jan 06, 2021
10.26434/chemrxiv.13519091.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Particle-by-Particle in Situ Characterization of the Protein Corona via Real-Time 3D Single Particle Tracking Microscopy

, Authors: Xiaochen Tan, Kevin Welsher
Version undefined posted 06 January 2021
Posted
Jan 06, 2021
10.26434/chemrxiv.13521332.v1
 
Category: Catalysis
,
Working Paper
, Title:

Switching Between Enantiomers by Combining Chromoselective Photocatalysis and Biocatalysis

, Authors: Luca Schmermund, Susanne Reischauer, Sarah Bierbaumer, Christoph Winkler, Alba Diaz-Rodriguez, Lee J. Edwards, Selin Kara, Tamara Mielke, Jared Cartwright, Gideon Grogan, Bartholomäus Pieber, Wolfgang Kroutil
Version undefined posted 06 January 2021
Posted
Jan 06, 2021
10.26434/chemrxiv.13521527.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Imide Condensation as a Strategy for the Synthesis of Core Diversified G-Quadruplex Ligands with Anti-Cancer and Anti-Parasitic Activity

, Authors: Steven T. G. Street, pablo Peñalver, Michael O'Hagan, Gregory J. Hollingworth, Juan Carlos Morales, M. Carmen Galan
Version undefined posted 06 January 2021
Posted
Jan 06, 2021
10.26434/chemrxiv.11955870.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

N-acetyl cysteine: A tool to perturb SARS-CoV-2 spike protein conformation

, Authors: Utsab Debnath, Amrita Mitra, Varun Dewaker, Yenamandra S. Prabhakar, Raghu Tadala, Kiran Krishnan, Padmakar Wagh, Umashankar Velusamy, Chandru Subramani, Shubhra Agarwal, Sudhanshu Vrati, Aastha Baliyan, Anura V Kurpad, Parthasarathi Bhattacharyya, Amit Mandal
Version undefined posted 06 January 2021
Posted
Jan 06, 2021
10.26434/chemrxiv.12687923.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Epigenetic Target Prediction with Accurate Machine Learning Models

, Authors: Norberto Sánchez-Cruz, Jose L. Medina-Franco
Version undefined posted 06 January 2021
Posted
Jan 06, 2021
10.26434/chemrxiv.13522313.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Orbital Exchange Calculation of Chemical Bonding in Metals

, Authors: Paul Merrithew
Version undefined posted 06 January 2021
Posted
Jan 06, 2021
10.26434/chemrxiv.13013936.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tuning the Magnetic Properties of Two-Dimensional MXenes by Chemical Etching

, Authors: Kemryn Allen-Perry, Weston Straka, Danielle Keith, Shubo Han, C. Lewis Reynolds, Bhoj Gautam, Daniel Autrey
Version undefined posted 06 January 2021
Posted
Jan 06, 2021
10.26434/chemrxiv.13523939.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Retinal Organoids On-a-Chip: A 3D Printed Micro-Millifluidic Bioreactor for Long-Term Retinal Organoid Maintenance

, Authors: Yuntian Xue, Magdalene J. Seiler, William C. Tang, Jasmine Y. Wang, Andrew Browne
Version undefined posted 06 January 2021
Posted
Jan 06, 2021
10.26434/chemrxiv.13524167.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Providing Adverse Outcome Pathways from the AOP-Wiki in Semantic Web Format to Increase Usability and Accessibility of the Content

, Authors: Marvin Martens, Chris Evelo, Egon Willighagen
Version undefined posted 06 January 2021
Posted
Jan 06, 2021
10.26434/chemrxiv.13524191.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biotin as a Reactive Handle to Selectively Label Proteins and DNA with Small Molecules

, Authors: Adam Cotton, James Wells, Ian Seiple
Version undefined posted 06 January 2021
Posted
Jan 06, 2021
10.26434/chemrxiv.13524296.v1
 
Category: Energy
,
Working Paper
, Title:

A Comparison of Separators vs. Membranes in Nonaqueous Redox Flow Battery Electrolytes Containing Small Molecule Active Materials

, Authors: Zhiming Liang, N. Harsha Attanayake, Katharine Greco, Bertrand Neyhouse, John L. Barton, Aman Preet Kaur, William Eubanks, Fikile Brushett, James Landon, Susan Odom
Version undefined posted 06 January 2021
Posted
Jan 06, 2021
10.26434/chemrxiv.13515845.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

, Authors: AkshatKumar Nigam, Robert Pollice, Mario Krenn, Gabriel dos Passos Gomes, Alan Aspuru-Guzik
Version undefined posted 07 January 2021
Posted
Jan 07, 2021
10.26434/chemrxiv.13383266.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules

, Authors: Norberto Sánchez-Cruz, Jose L. Medina-Franco
Version undefined posted 07 January 2021
Posted
Jan 07, 2021
10.26434/chemrxiv.13524575.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effects of External Field Wavelength and Solvation on the Photophysical Property and Optical Nonlinearity of 1,3-Thiazolium-5-Thiolates Mesoionic Compound

, Authors: Shugui Hua, Zeyu Liu, Tian Lu
Version undefined posted 07 January 2021
Posted
Jan 07, 2021
10.26434/chemrxiv.13525505.v1
 
Category: Catalysis
,
Working Paper
, Title:

It's a Gas: Oxidative Dehydrogenation of Propane over Boron Nitride Catalysts

, Authors: Peter Kraus, R. Peter Lindstedt
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13109747.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Reaction of Bis(pinacolato)diboron with H-Si(100): The Pursuit of On-surface Hydrosilane Borylation Reactions

, Authors: Esther Frederick, Igor Kolesnichenko, Quinn Campbell, Luis Fabián Peña, Angelica Benavidez, Evan Anderson, David Wheeler, Shashank Misra
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13480374.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organometallic AlaM Reagents for Umpolung Peptide Diversification

, Authors: Feng Zhu, Wyatt Powell, Ruiheng Jing, Maciej Walczak
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13289315.v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Drastic Enhancement of Carbon Dioxide Adsorption in Fluoroalkyl-Modified Poly(allylamine)

, Authors: Athanasios Koutsianos, Louise B. Hamdy, Chun-Jae Yoo, Jason J. Lee, Marco Taddei, Jagoda M. Urban-Klaehn, Jerzy Dryzek, Christopher W. Jones, Andrew R. Barron, Enrico Andreoli
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13526597.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Deciphering Aspartyl Peptide Sweeteners Using the Ultimate Molecular Theory of Sweet Taste

, Authors: Huazhong He
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13488177.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanochemical Transformation of Planar Polyarene to Curved Fused-Ring System: Solid-Phase Synthesis of Corannulene

, Authors: Yong Teoh, Gabor Báti, Felipe Garcia, Mihaiela C. Stuparu
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13531010.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Ranked-Orbital Approach to Selecting Active Spaces

, Authors: Daniel King, Laura Gagliardi
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13536005.v1
 
Category: Nanoscience
,
Working Paper
, Title:

“Simple” AIEgens for Non-doped Solution-Processed OLEDs with Emission Close to Pure Red in sRGB Gamut

, Authors: Tianfu Zhang, Zhicong Zhou, Zheng Zheng, Jianyu Zhang, Ying Yu,, Jacky W. Y. Lam, jonathan E. halpert, Ben Zhong Tang
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13530977.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Generality of Correlation between Yield and Reduced Mass of Raw Materials in Organic Reactions

, Authors: Masatoshi Kawashima
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13536080.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Synthesis of an Exhaustive Library of Naturally Occurring Galf-Manp and Galp-Manp Disaccharides. Towards Fingerprinting According to the Ring Size by Advanced Mass Spectrometry-Based IM-MS and IRMPD.

, Authors: Bénédicte Favreau, Oznur Yeni, Simon Ollivier, Joel Boustie, françoise Le Dévéhat, Jean-Paul Guégan, Mathieu Fanuel, Hélène Rogniaux, Richard Brédy, Isabelle Compagnon, David Ropartz, Laurent Legentil, Vincent FERRIERES
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13536767.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Transient Directing Group Strategy Enables Enantioselective Multicomponent Organofluorine Synthesis

, Authors: Zhonglin Liu, Lucas Oxtoby, Mingyu Liu, Zi-Qi Li, Van Tran, Yang Gao, Keary Engle
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13537283.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Calix[4]arene Sulfonate Hosts Selectively Modified on the Upper Rim: A Study of Nicotine Binding Strength and Geometry

, Authors: Zoey Warmerdam, Bianca Kamba, Alok Shaurya, XuXin Sun, Mary Maguire, Fraser Hof
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13542923.v1
 
Category: Materials Science
,
Working Paper
, Title:

Water Dispersible Sulfo-Polyester Resins with Controlled Nano-Sized Particles

, Authors: Guerino Sacripante, Daniel Foucher
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13542101.v1
 
Category: Materials Science
,
Working Paper
, Title:

Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces

, Authors: Rylan Rowsey, Erin E Taylor, Stephan Irle, Nicholas Stadie, Robert Szilagyi
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.13541987.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Stabilization of Supramolecular Membrane Protein-Lipid Bilayer Assemblies Through Immobilization in a Crystalline Exoskeleton

, Authors: Fabian C. Herbert, Sameera Abeyrathna, Nisansala Abeyrathna, Yalini Wijesundara, Olivia Brohlin, Francesco Carraro, Heinz Amenitsch, paolo falcaro, Michael A. Luzuriaga, Alejandra Durand-Silva, Shashini D. Diwakara, Ronald A. Smaldone, Gabriele Meloni, Jeremiah J. Gassensmith
Version undefined posted 08 January 2021
Posted
Jan 08, 2021
10.26434/chemrxiv.12678404.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

HIV Detection from Human Serum with Paper-Based Isotachophoretic RNA Extraction and Reverse Transcription Recombinase Polymerase Amplification

, Authors: Andrew Bender, Benjamin Sullivan, Jane Zhang, David Juergens, Lorraine Lillis, David Boyle, Jonathan D. Posner
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13542959.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of Stearic Acid-Beclomethasone Dipropionate Conjugates with the Potential for Improving Loading Capacity in Lipid-based Nanoparticles

, Authors: Shishuai Dang, Zhengwei Huang, Ying Huang, Xin Pan, Chuanbin Wu
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13520156.v1
 
Category: Catalysis
,
Working Paper
, Title:

An Efficient Nickel Hydrogen Oxidation Catalyst for Hydroxide Exchange Membrane Fuel Cells

, Authors: Weiyan Ni, Teng Wang, Florent Heroguel, Anna Krammer, seunghwa lee, Liang Yao, Andreas Scheeler, Jeremy Luterbacher, Yushan Yan, Xile Hu
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13546823.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Multiplexed Affinity Measurements of Extracellular Vesicles Binding Kinetics

, Authors: Elisa Chiodi, George G. Daaboul, Allison Marn, M. Selim Ünlü
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13547459.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Excited State Dynamics of 7-Deazaguanosine and Guanosine 5’ Monophosphate

, Authors: Sarah E. Krul, Sean J. Hoehn, Karl Feierabend, Carlos Crespo-Hernández
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13262681.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Antibody Screening Results for Anti-Nucleocapsid Antibodies Towards the Development of a SARS-CoV-2 Nucleocapsid Protein Antigen Detecting Lateral Flow Assay

, Authors: David Cate, Helen Hsieh, Veronika Glukhova, Joshua D Bishop, H Gleda Hermansky, Brianda Barrios-Lopez, Ben D Grant, Caitlin E Anderson, Ethan Spencer, Samantha Kuhn, Ryan Gallagher, Rafael Rivera, Crissa Bennett, Sam A Byrnes, John T Connelly, Puneet K Dewan, David S. Boyle, Bernhard H Weigl, Kevin P Nichols
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.12709538.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Adaptive Goal-Oriented Solver for the Linearized Poisson- Boltzmann Equation

, Authors: Svetoslav Nakov, Ekaterina Sobakinskaya, Thomas Renger, Johannes Kraus
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13283327.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Erythrinin C, From The Root of Pueraria Peduncularis, is a Potential Antagonist Against DHODH, A Therapeutic Target in Acute Myeloid Leukemia: An In Silico Study

, Authors: Toluwalase Abolarinwa
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13513830.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Green Synthesis: A Novel Method for Bromination of 7-AminoPhthalide

, Authors: Sudershan Reddy Gondi
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.12980927.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Toward a Practical, Two-Step Process for Molnupiravir from Cytidine

, Authors: Dinesh J. Paymode, Natarajan Vasudevan, Saeed Ahmad, Appasaheb L. Kadam, Flavio S. P. Cardoso, Justina Burns, Daniel W. Cook, Rodger W. Stringham, David Snead
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13550537.v1
 
Category: Materials Science
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Working Paper
, Title:

Electrochemical Characterisations to Elucidate the Pseudocapacitance Mechanisms of a CdS/WOx Nanocomposite Photoanode in Acidic Aqueous Electrolytes

, Authors: Daniel Jones, Charles W. Dunnill
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13547813.v1
 
Category: Polymer Science
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Working Paper
, Title:

Mechanism Dictates Mechanics: A Molecular Substituent Effect in the Macroscopic Fracture of a Covalent Polymer Network

, Authors: Shu Wang, Haley Beech, Brandon Bowser, Tatiana Kouznetsova, Bradley Olsen, Michael Rubinstein, Stephen Craig
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13549745.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

, Authors: Jun-Bo Lu, David Cantu, Cong-Qiao Xu, Manh-Thuong Nguyen, Han-Shi Hu, Vassiliki-Alexandra Glezakou, Roger Rousseau, Jun Li
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13550054.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Extensive Crystallographic Fragment-Based Approach to Design SARS CoV2 3CLpro Main Protease Inhibitors and Related Metadata

, Authors: Sarfraz Ahmad, Iskandar Abdullah, Yean Kee Lee, Mamoona Nazir, Muhammad Usman Mirza, John F. Trant, Noorsaadah Binti Abd Rahman
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13550246.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Spatially Encoded Transfer of 1H Polarization to 13C for Uniform 1 JCH-Response in HSQC

, Authors: Bikash Baishya, Rashmi Parihar, Rajeev Verma
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13550399.v1
 
Category: Materials Science
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Working Paper
, Title:

Topology Effects in Molecular Organic Electronic Materials: Pyrene and Azupyrene

, Authors: Benedikt P. Klein, Lukas Ruppenthal, Samuel J. Hall, Lars E. Sattler, Sebastian M. Weber, Jan Herritsch, Andrea Jaegermann, Reinhard Maurer, Gerhard Hilt, Michael Gottfried
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13551197.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

A Frustrated [Mn18] Wheel-of-Wheels

, Authors: Marco Coletta, Thomais Tziotzi, Mark Gray, Gary Nichol, Mukesh Singh, Constantinos J. Milios, Euan Brechin
Version undefined posted 11 January 2021
Posted
Jan 11, 2021
10.26434/chemrxiv.13551383.v1
 
Category: Materials Science
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Working Paper
, Title:

Simultaneously Achieving High Capacity Storage and Multilevel Anti-Counterfeiting Using Electrochromic and Electrofluorochromic Dual-Functional AIE Polymers

, Authors: Lin Lu, Kaojin Wang, Haozhong Wu, Anjun Qin, Ben Zhong Tang
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.13550576.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Cysteine Borylation in Unprotected Peptides

, Authors: Mary A. Waddington, Alice Zheng, Julia M. Stauber, Elamar Hakim Moully, Liban M. A. Saleh, Petr Kral, Alexander Spokoyny
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.13553030.v1
 
Category: Catalysis
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Working Paper
, Title:

High-Throughput Screening Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

, Authors: Guokui Zheng, Ziqi Tian, Xingwang Zhang, Liang Chen, Xu Qian, YanLe Li
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.13546634.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Struct2IUPAC -- Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations

, Authors: Lev Krasnov, Ivan Khokhlov, Maxim Fedorov, Sergey Sosnin
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.13274732.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design

, Authors: Laura Zanetti-Polzi, Micholas Smith, Chris Chipot, James C. Gumbart, Diane L. Lynch, Anna Pavlova, Jeremy C. Smith, Isabella Daidone
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.13200227.v2
 
Category: Energy
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Working Paper
, Title:

Pillared Mo2TiC2 MXene for High-Power and Long-life Lithium and Sodium-ion Batteries

, Authors: Philip A. Maughan, Luc Bouscarrat, Valerie R. Seymour, Shouqi Shao, Sarah J Haigh, Richard Dawson, Nuria Tapia-Ruiz, Nuno Bimbo
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.12480794.v2
 
Category: Organic Chemistry
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Working Paper
, Title:

Cyclobenzoin Esters as Hosts for Thin Guests

, Authors: Corie M. McHale, Lucas J. Karas, Xiqu Wang, Judy, I. Wu, Ognjen Miljanic
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.13543154.v1
 
Category: Materials Chemistry
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Working Paper
, Title:

Comparative Molecular Dynamics Study of the Roles of Anion– Cation and Cation–Cation Correlation in Cation Diffusion in Li2B12H12 and LiCB11H12

, Authors: Kartik Sau, Tamio Ikeshoji, Sangryun Kim, Shigeyuki Takagi, Shin-ichi Orimo
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.13553534.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Design, Synthesis, and Biological Evaluation of Light-Activated Antibiotics

, Authors: Inga S. Shchelik, Andrea Tomio, Karl Gademann
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.13553885.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

In situ X-ray Diffraction Investigation of the Crystallisation of Perfluorinated Ce(IV)-based Metal-Organic Frameworks with UiO-66 and MIL-140 architectures

, Authors: Stephen Shearan, Jannick Jacobsen, Ferdinando Costantino, Roberto D’Amato, Dmitri Novikov, Norbert Stock, Enrico Andreoli, Marco Taddei
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.13252544.v2
 
Category: Materials Chemistry
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Working Paper
, Title:

LignoPhot: Photoactive Hybrid lignin/Bi4O5Br2/BiOBr Composite for Complex Pollutants Removal

, Authors: Tetyana Budnyak, Joy Onwumere, Ievgen V. Pylypchuk, Aleksander Jaworski, Jianhong Chen, Anna Rokicińska, Mikael E. Lindström, Piotr Kustrowski, olena Sevastyanova, Adam Slabon
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.13554677.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Metal-Binding Q-Proline Macrocycles

, Authors: Justin Northrup, Jesse Wiener, Matthew Hurley, Chun-Feng David Hou, Taylor Keller, Richard Baxter, Michael J. Zdilla, Vincent Voelz, Christian Schafmeister
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.13554731.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Non-Equilibrium Generation of Catalytic Supramolecular Polymers of Pre-RNA Nucleobases

, Authors: Syed Pavel Afrose, Chiranjit Mahato, Pooja Sharma, Lisa Roy, Dibyendu Das
Version undefined posted 12 January 2021
Posted
Jan 12, 2021
10.26434/chemrxiv.13558055.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Emergence of a Promiscuous Peroxidase Under Non-Equilibrium Conditions

, Authors: Sumit Pal, Antara Reja, Subhajit Bal, Baishakhi Tikader, Sandip Kar, Dibyendu Das
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.13558151.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

, Authors: Katarzyna Madajczyk, Piotr Zuchowski, Filip Brzęk, Łukasz Rajchel, Dariusz Kędziera, Marcin Modrzejewski, Michał Hapka
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.13559750.v1
 
Category: Catalysis
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Working Paper
, Title:

Cobalt Catalysis Enables Regioselective Ring-opening of Epoxides with Aryl Halides

, Authors: Aleksandra Potrząsaj, Mateusz Musiejuk, Wojciech Chaładaj, Maciej Giedyk, Dorota Gryko
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.13559852.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Hetero-helicenes Synthesis Through 1,3-Dipolar-Cycloaddition of Sydnones with Arynes: Synthesis, Origins of Selectivity and Application to pH Triggered Chiroptical Switch with CPL-sign Reversal

, Authors: Expédite Yen-Pon, Floris Buttard, Lucas Frédéric, Pierre Thuéry, Frédéric Taran, Grégory Pieters, Pier Alexandre Champagne, Davide Audisio
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.13560236.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Application of the “EigenValue Analysis (EVANS)” Methodology to Build Quantitative Structure Pharmacokinetic Relationship Models

, Authors: Anish Gomatam, Blessy Joseph, Mushtaque S. Shaikh, Poonam Advani, Evans C. Coutinho
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.13560353.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Massive Pressure Amplification by Stimulated Contraction of Mesoporous Frameworks

, Authors: Volodymyr Bon, Simon Krause, Irena Senkovska, Nico Grimm, Dirk Wallacher, Daniel D. Többens, Stefan Kaskel
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.12758015.v3
 
Category: Catalysis
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Working Paper
, Title:

Secondary Phosphine Oxide Functionalized Gold Clusters and their Application in Photoelectrocatalytic Hydrogenation Reactions

, Authors: Yu Wang, Xiao-He Liu, Rongbin Wang, Beatrice Cula, Zhe-Ning Chen, Qing-Yun Chen, Norbert Koch, Nicola Pinna
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.13286060.v2
 
Category: Physical Chemistry
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Working Paper
, Title:

Pyrolysis of Complexes of Metallosulphophthalocyanines with Chitosan for Obtaining Graphite-like structures

, Authors: Natalia Lebedeva, Sabir Guseinov, Elena Yurina, Yury Gubarev, Anatoly V'yugin
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.13553837.v2
 
Category: Catalysis
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Working Paper
, Title:

Unveiling Potent Photooxidation Behavior of Catalytic Photoreductants

, Authors: Karina Targos, Oliver P. Williams, Zachary Wickens
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.13564748.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Site-Fixed Hydroboration of Alkenes under Metal-Free Conditions: Scope and Mechanistic Studies

, Authors: Sida Li, Chenyang Hu, Xin Cui, Liu Leo Liu, Lipeng Wu
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.13562342.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Photoacid Generators Activated Through Sequential Two-Photon Excitation: 1-Sulfonatoxy-2-alkoxyanthraquinone Derivatives

, Authors: Andrea Zeppuhar, Steven Wolf, Daniel Falvey
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.13564286.v1
 
Category: Materials Science
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Working Paper
, Title:

Resorcin[4]arene-Based Multidentate Phosphate Ligands with Superior Binding Affinity for Nanocrystal Surfaces

, Authors: Suren J. Nemat, Loren Deblock, Dietger Van den Eynden, Michael Heilmann, Jesper Köster, Konrad Tiefenbacher, Jonathan De Roo
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.13567430.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Unprecedented η3-Coordination and Functionalization of the 2-Phosphaethynthiolate Anion at Lanthanum(III)

, Authors: Fabian A. Watt, Lukas Burkhardt, Roland Schoch, Stefan Mitzinger, Matthias Bauer, Florian Weigend, Jose M. Goicoechea, Frank Tambornino, Stephan Hohloch
Version undefined posted 13 January 2021
Posted
Jan 13, 2021
10.26434/chemrxiv.13567400.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Towards Large-Scale Steady-State Enhanced Nuclear Magnetization with In Situ Detection

, Authors: John Blanchard, Barbara Ripka, Benjamin A. Suslick, Dario Gelevski, Teng Wu, Kerstin Münnemann, Danila Barskiy, Dmitry Budker
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13567481.v1
 
Category: Polymer Science
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Working Paper
, Title:

Self-assembled Dendritic Boronate Micelles as a Promising Delivery Strategy for Gemcitabine

, Authors: Muna A. Al-Ni’mat, Samuel Parcero-Bouzas, Sandra P. Amaral, Eduardo Fernandez-Megia
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13232279.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution

, Authors: Matthew Hurley, Justin Northrup, Yunhui Ge, Christian Schafmeister, Vincent Voelz
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13567853.v1
 
Category: Energy
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Working Paper
, Title:

Rapid Interfacial Exchange of Li Ions Dictates High Coulombic Efficiency in Li Metal Anodes

, Authors: Richard May, Keith Fritzsching, Dimitri Livitz, Steven R. Denny, Lauren Marbella
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13568267.v1
 
Category: Catalysis
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Working Paper
, Title:

Noncanonical Heme Ligands Steer Carbene Transfer Reactivity in an Artificial Metalloprotein

, Authors: Moritz Pott, Matthias Tinzl, Takahiro Hayashi, Yusuke Ota, Daniel Dunkelmann, Peer R. E. Mittl, Donald Hilvert
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13568555.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Phenylindolylmethyldiaminopyrimidines (PIDAPs) as Potent Antimicrobials Against Staphylococcus Aureus

, Authors: Margaret Deming, Alatheia King, Robert A Coover, Cale D Fahrenholtz, Aurijit Sarkar
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13568669.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Thermal and Structural Characterization of Two Commercially Available Technical Lignins for High-value Applications

, Authors: Tanvir Amit, Ranen Roy, Douglas E. Raynie
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13570790.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Catalyst-Controlled Regiodivergence in Rearrangements of Indole-Based Onium Ylides

, Authors: Vaishnavi Nair, Volga Kojasoy, Croix Laconsay, Dean Tantillo, Uttam Tambar
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13571075.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Characterizing Nitrogen Sites in Nitrogen-Doped Reduced Graphene Oxide: A Combined Solid-State 15N NMR, XPS and DFT Approach

, Authors: Gunwoo Kim, Jeongjae Lee, Tao Liu, Clare P. Grey
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13571234.v1
 
Category: Materials Science
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Working Paper
, Title:

A Universal Standard Archive File for Adsorption Data

, Authors: Jack D. Evans, Volodymyr Bon, Irena Senkovska, Stefan Kaskel
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13562798.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Electrocatalytic Efficiency of the Oxidation of Ethylene glycol, Glycerol, and Glucose under Oscillatory Regime

, Authors: Gabriel Melle, Thiago Altair, Rafael Romano, Hamilton Varela
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13574270.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Network Representation Learning-Based Drug Mechanism Discovery and Anti-Inflammatory Response Against COVID-19

, Authors: Wang Xiaoqi, Bin Xin, Zhijian Xu, Kenli LI, Fei Li, Wu Zhong, Weihong Tan, Shaoliang Peng
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.12531314.v3
 
Category: Energy
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Working Paper
, Title:

Structural Evolution of Layered Manganese Oxysulfides during Reversible Electrochemical Lithium Insertion and Copper Extrusion

, Authors: Sunita Dey, Dongli Zeng, Paul Adamson, Jordi Cabana, Sylvio Indris, Jingyu Lu, Simon J. Clarke, Clare P. Grey
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13568687.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

GNINA 1.0: Molecular Docking with Deep Learning

, Authors: Andrew McNutt, Paul Francoeur, Rishal Aggarwal, Tomohide Masuda, Rocco Meli, Matthew Ragoza, Jocelyn Sunseri, David Koes
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13578140.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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A Drug Repurposing Approach to Identify Therapeutics by Screening Medicines for Malaria Ventures Exploiting SARS-CoV-2 Main Protease

, Authors: Rashmi Tyagi, Anubrata Paul, V. Samuel Raj, Krishna Kumar Ojha, Manoj Kumar Yadav
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13578203.v1
 
Category: Materials Chemistry
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Working Paper
, Title:

Crystal Structure and Electrical/thermal Transport Properties of Li1-xSn2+xP2 and Its Performance as a Li-Ion Battery Anode Material

, Authors: Yosuke Goto, Shota Nakanishi, Yusuke Nakai, Takeshi Mito, akira miura, Chikako Moriyoshi, Yoshihiro Kuroiwa, Hidetomo Usui, Tatsuma D. Matsuda, Yuji Aoki, Yoshifumi Nakacho, Yuto Yamada, Kiyoshi Kanamura, Yoshikazu Mizuguchi
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13578320.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

XABOOM: An X-Ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π ∗ Transitions

, Authors: Thomas Fransson, Iulia Emilia Brumboiu, Marta L. Vidal, Patrick Norman, Sonia Coriani, Andreas Dreuw
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13090124.v2
 
Category: Physical Chemistry
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Working Paper
, Title:

Charting the Complete Thermodynamic Landscape of Gas Adsorption for a Responsive Metal-Organic Framework

, Authors: Ruben Goeminne, Simon Krause, Stefan Kaskel, Toon Verstraelen, Jack D. Evans
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13562813.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

The Structural Changes in the Signaling Mechanism of Bacteriophytochromes in Solution Revealed by a Multiscale Computational Investigation

, Authors: Veronica Macaluso, Giacomo Salvadori, Lorenzo Cupellini, Benedetta Mennucci
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13580348.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Sustainable Electrochemical Decarboxylative Acetoxylation of Aminoacids in Batch and Continuous Flow

, Authors: Manuel Köckinger, Paul Hanselmann, Dominique M. Roberge, Pierro Geotti-Bianchini, C. Oliver Kappe, David Cantillo
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13584962.v1
 
Category: Materials Science
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Working Paper
, Title:

Ultra-Bright Fluorescent Organic Nanoparticles Based on Small-Molecule Ionic Isolation Lattices

, Authors: Junsheng Chen, S. M. Ali Fateminia, Laura Kacenauskaite, Nicolai Bærentsen, Stine Grønfeldt Stenspil, Jona Bredehoeft, Karen L. Martinez, Amar Flood, Bo W. Laursen
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13584995.v1
 
Category: Analytical Chemistry
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Working Paper
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High-Resolution Atomic Absorption Spectrometry Combined with Machine Learning Data Processing for Isotope Amount Ratio Analysis of Lithium

, Authors: Alexander Winckelmann, Sascha Nowak, Silke Richter, Sebastian Recknagel, Jens Riedel, Jochen Vogl, Ulrich Panne, Carlos Abad
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13583024.v1
 
Category: Nanoscience
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Working Paper
, Title:

Operando Topography and Mechanical Property Mapping of CO2 Reduction Gas-Diffusion Electrodes Operating at High Current Densities

, Authors: Nathan Nesbitt, Wilson Smith
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13585184.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Thioesters Provide a Robust Path to Prebiotic Peptides

, Authors: Moran Frenkel-Pinter, Marcos Bouza, Facundo M. Fernández, Luke J. Leman, Loren Dean Williams, Nicholas V. Hud, Aikomari Guzman
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13585223.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Stereoselectivity Predictions for the Pd-Catalyzed 1,4-Conjugate Addition Using Q2MM

, Authors: Jessica Wahlers, Michael Maloney, Farbod Salahi, Anthony Rosales, Paul Helquist, Per-Ola Norrby, Olaf Wiest
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13586393.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Interaction Region Indicator (IRI): A Very Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions

, Authors: Tian Lu, qinxue chen
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13591142.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Too Much of a Good Thing? Assessing Performance Tradeoffs of Two-Electron Compounds for Redox Flow Batteries

, Authors: Bertrand Neyhouse, Alexis Fenton Jr, Fikile Brushett
Version undefined posted 18 January 2021
Posted
Jan 18, 2021
10.26434/chemrxiv.13591154.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Tropylium Salt Promoted Hydroboration Reactions: Mechanistic Insights via Experimental and Computational Studies

, Authors: Nhan Nu Hong Ton, Binh Khanh Mai, Thanh Vinh Nguyen
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13599329.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Determining Excited-State Structures and Photophysical Properties in Phenylphosphine Rhenium(I) Diimine Biscarbonyl Complexes Using Time-Resolved Infrared and X-ray Absorption Spectroscopies

, Authors: Yuushi Shimoda, Kiyoshi Miyata, Masataka Funaki, Tatsuki Morimoto, Shunsuke Nozawa, Shin-ichi Adachi, Osamu Ishitani, Ken Onda
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13591436.v1
 
Category: Materials Science
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Working Paper
, Title:

Theoretical Calculation of Self-Propagating High-Temperature Synthesis (SHS) Preparation of AlB12

, Authors: Chao Wang, Xiaoming Cao, Mengge Dong, Lu Zhang, Jianxing Liu, Xiaozhou Cao, Xiangxin Xue
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13591427.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Computational IR Spectroscopy of Insulin Dimer Structure and Conformational Heterogeneity

, Authors: Chi-Jui Feng, Anton V. Sinitskiy, Vijay S. Pande, Andrei Tokmakoff
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13591421.v1
 
Category: Materials Science
,
Working Paper
, Title:

Preparation of AlB12 Powder by Self-Propagating High-Temperature Synthesis (SHS)

, Authors: Chao Wang, Xiaoming Cao, Mengge Dong, Lu Zhang, Jianxing Liu, Xiaozhou Cao, Xiangxin Xue
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13591313.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Prediction of Ciclesonide Binding Site on Middle-East Respiratory Syndrome Coronavirus Nsp15 Multimer by Molecular Dynamics Simulations

, Authors: Shun Sakuraba, Hidetoshi Kono
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13602731.v1
 
Category: Catalysis
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Working Paper
, Title:

Efficient and Selective N-Dimethylation of Amines with Functional Aldehydes Catalysed by Ru Nanoparticles Heterogeneous Catalyst

, Authors: Jianguo Liu, Yanpei Song, Xiang Wu, Longlong Ma
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13578299.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Scale-Dependent Friction-Coverage Relations and Non-Local Dissipation in Surfactant Monolayers

, Authors: Hongyu Gao, James Ewen, Remco Hartkamp, Martin H. Müser, Daniele Dini
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.12102849.v3
 
Category: Inorganic Chemistry
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Working Paper
, Title:

A General Model to Optimise Copper(II) Labelling Efficiency of Double-Histidine Motifs for Pulse Dipolar EPR Applications

, Authors: Joshua L. Wort, Katrin Ackermann, David G. Norman, Bela E. Bode
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13271501.v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Following Electroenzymatic Hydrogen Production by Rotating Ring Disk Electrochemistry and Mass Spectrometry

, Authors: Jaloliddin Khushvakov, Robin Nussbaum, Cécile Cadoux, Jifu Duan, Sven T. Stripp, Ross Milton
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13602869.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Miniaturized Analysis of Amylopectin Chain Length Distribution by Fluorescence-Assisted Capillary Electrophoresis (FACE) down to Single Starch Granules

, Authors: amandine pruvost, stanislas helle, nicolas szydlowski, Christian ROLANDO
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13568228.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

α-Glucosidic Hydroquinone Derivatives from Viburnum Erosum

, Authors: Jinyoung Park, Jiho Lee, Hyeon S. Jang, Birang Jeong, Seong Y. Choi, Juyeol Kim, Yong S. Kwon, Heejung Yang
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13603277.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Bifunctional Iminophosphorane Squaramide Catalyzed Enantioselective Synthesis of Hydroquinazolines via Intramolecular Aza-Michael Addition to α,β-Unsaturated Esters

, Authors: Guanglong Su, Connor J. Thomson, Ken Yamazaki, Daniel Rozsar, Kirsten Christensen, Trevor Hamlin, Darren J. Dixon
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13604264.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible-Light-Induced Deep Aerobic Oxidation of Alkyl Aromatics

, Authors: changchengwang wang, guoxiang zhang, zhiwei zuo, rong zeng, dandan zhai, Feng Liu, Zhangjie Shi
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13213517.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

, Authors: Jacob Terence Blaskovits, Kun-Han Lin, Raimon Fabregat, Iwona Swiderska, Hélène Wu, Clemence Corminboeuf
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13604057.v1
 
Category: Materials Science
,
Working Paper
, Title:

Substituent Effects of Amines on Genipin Dye Formation – Insights into Dye Origins

, Authors: Fiona Jeeva, Chris Caputo
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13604006.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Activated Self-Resolution and Error-Correction in Catalytic Reaction Networks

, Authors: Fredrik Schaufelberger, Olof Ramstrom
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13604318.v1
 
Category: Energy
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Working Paper
, Title:

A Heavily Substituted Manganite in an Ordered Nanocomposite for Long-Term Energy Applications

, Authors: Federico Baiutti, Francesco Maria Chiabrera, Matias Acosta, David R. Diercks, David Parfitt, José Santiso, Xuejing Wang, Andrea Cavallaro, Alex Morata, Alexander Chroneos, Judith L. MacManus-Driscoll, Albert Tarancón, Haiyan Wang
Version undefined posted 19 January 2021
Posted
Jan 19, 2021
10.26434/chemrxiv.13603268.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Water Activity Regulates CO2 Reduction in Gas-Diffusion Electrodes

, Authors: Nathan Nesbitt, Wilson Smith
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13571141.v1
 
Category: Catalysis
,
Working Paper
, Title:

Stable CAAC-based Ruthenium Complexes for Dynamic Olefin Metathesis Under Mild Conditions

, Authors: Oleksandr Kravchenko, Brian J.J. Timmer, Maurice Biedermann, Andrew Kentaro Inge, Olof Ramstrom
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13604333.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pyridylphosphonium Salts as Alternatives to Cyanopyridines in Radical-Radical Coupling Reactions

, Authors: Jacob W. Greenwood, Andrew McNally
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13604420.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

The Straightforward Route Towards the Theoretical Specific Free Enthalpy of Electrochemical Reactions

, Authors: Roland Hermann Pawelke
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.8799188.v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Monitoring of Bicarbonate Transport by Emission Spectroscopy

, Authors: Luis Martínez-Crespo, Sarah Hewitt, Nicola Alessandro De Simone, Vladimir Sindelar, Anthony P. Davis, Stephen Butler, Hennie Valkenier
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.12624425.v3
 
Category: Polymer Science
,
Working Paper
, Title:

Photocatalyst-Independent Photoredox Ring-Opening Polymerization of O-Carboxyanhydrides: Stereocontrol and Mechanism

, Authors: Yongliang Zhong, quanyou feng, xiaoqian wang, Lei Yang, Rong Tong
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13054058.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Surface-Induced Dissociation of Anionic vs Cationic Native-like Protein Complexes

, Authors: Sophie Harvey, Zachary VanAernum, Vicki Wysocki
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13547837.v2
 
Category: Inorganic Chemistry
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Working Paper
, Title:

On the Common Ground of Thermodynamics and Kinetics: How to Pin Down Overpotential to Reversible Metal Hydride Formation and the Complete Ideal Gas Theory of Reversible Chemical Hydrogen Storage

, Authors: Roland Hermann Pawelke
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13308875.v3
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Irreversible Inhibition of BoNT/A Protease: Unique Warhead Reactivity and Function Contingent upon a Bifunctional Approach

, Authors: Lewis Turner, Alexander Lund Nielsen, Lucy Lin, Sabine Pellett, Takashi Sugane, Margaret Olsen, Eric Johnson, Kim janda
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13604450.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Localized Active Space Pair-Density Functional Theory

, Authors: Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Donald G. Truhlar, Laura Gagliardi
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13604498.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Pulse Dipolar EPR Reveals Double-Histidine Motif Spin-labelling is Robust Against Competitor Ions

, Authors: Joshua Wort, Swati Arya, Katrin Ackermann, Alan J. Stewart, Bela Bode
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13604501.v1
 
Category: Catalysis
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Working Paper
, Title:

(DMP)DAB–Pd–MAH: A Versatile Pd(0) Source for Precatalyst Formation, Reaction Screening, and Preparative-Scale Synthesis

, Authors: Jingjun Huang, Matthew Isaac, Ryan Watt, Joseph Becica, Emma Dennis, Makhsud I. Saidaminov, William A. Sabbers, David Leitch
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13604777.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Chain-Growth Condensation Polymerization of Propargyl Electrophiles Enabled by Copper Catalysis

, Authors: Han-Li Sun, Da-Qi Liu, Jun-Jie Wang, Dawen Niu, Rong Zhu
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13606454.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets

, Authors: Daniel Reta, Jon G. C. Kragskow, Nicholas Chilton
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13606556.v1
 
Category: Materials Science
,
Working Paper
, Title:

Incorporating Fluorescent Nanomaterials in Organically Modified Sol-Gel Materials – Creating Single Composite Optical pH Sensors

, Authors: David Bartos, Morten Rewers, Lu Wang, Thomas Just Sørensen
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13606715.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Aerobically Stable and Substitutionally Labile α-Diimine Rhenium Dicarbonyl Complexes

, Authors: Kevin Schindler, Aurélien Crochet, Fabio Zobi
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13606700.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Rapid Analysis and Authentication of Meat Products using the MasSpec Pen Technology

, Authors: Abigail N. Gatmaitan, John Q. Lin, Jialing Zhang, Livia Schiavinato Eberlin
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13515860.v1
 
Category: Materials Science
,
Working Paper
, Title:

High-Performance Non-doped Blue OLEDs based on Efficiently Triplet-Triplet Upconversion and Aggregation-induced Emission

, Authors: Pengbo Han, Chengwei Lin, Kaojin Wang, Yanping Qiu, Haozhong Wu, Dongge Ma, Anjun Qin, Ben Zhong Tang
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13550579.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Heterogeneous Adsorption and Local Ordering of Formate on a Magnetite Surface

, Authors: Marcus Creutzburg, Kai Sellschopp, Steffen Tober, Elin Grånäs, Vedran Vonk, Wernfried Mayr-Schmölzer, Stefan Müller, Heshmat Noei, Gregor Vonbun-Feldbauer, Andreas Stierle
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13606685.v1
 
Category: Catalysis
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Working Paper
, Title:

Enantioselective Conjugate Addition of Catalytically Generated Zinc Homoenolate

, Authors: Yoshiya Sekiguchi, Naohiko Yoshikai
Version undefined posted 20 January 2021
Posted
Jan 20, 2021
10.26434/chemrxiv.13607438.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Deep Alanine Scanning Reveals Potent Multi-alanine-substituted Protein–protein Interaction Inhibitors

, Authors: Xiyun Ye, Yen-Chun Lee, Zachary P. Gates, Yingjie Ling, Jennifer Mortensen, Fan-Shen Yang, Yu-Shan Lin, Bradley Pentelute
Version undefined posted 21 January 2021
Posted
Jan 21, 2021
10.26434/chemrxiv.13609499.v1
 
Category: Materials Science
,
Working Paper
, Title:

Research on Thermal Neutron Shielding Performance of TiB2-Al Composite Materials

, Authors: Chao Wang, Zhefu Li, Mengge Dong, Lu Zhang, Jianxing Liu, Xiaozhou Cao, Xiangxin Xue
Version undefined posted 21 January 2021
Posted
Jan 21, 2021
10.26434/chemrxiv.13611725.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

, Authors: Vinicius Cruzeiro, Eleftherios Lambros, Marc Riera, Ronak Roy, Francesco Paesani, Andreas Goetz
Version undefined posted 21 January 2021
Posted
Jan 21, 2021
10.26434/chemrxiv.13613678.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Multiple C–H Activation Enabled Modular Construction of Densely Functionalized Sulfur-Contained Arenes

, Authors: Wensen Ouyang, Jianhang Rao, Jie Wang, Yang Gao, Yanping Huo, Qian Chen, Xianwei Li
Version undefined posted 21 January 2021
Posted
Jan 21, 2021
10.26434/chemrxiv.13614176.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Catalyst Design in C–H Activation: A Case Study in the Use of Binding Free Energies to Rationalise Intramolecular Directing Group Selectivity in Iridium Catalysis

, Authors: William Kerr, Gary J. Knox, Marc Reid, Tell Tuttle
Version undefined posted 21 January 2021
Posted
Jan 21, 2021
10.26434/chemrxiv.13603385.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Amyloid like Aggregates Formed by the Self-Assembly of Proline and Hydroxyproline

, Authors: Bharti Koshti, Ramesh, Singh, Vivekshinh Kshtriya, Shanka Walia, Dhiraj Bhatia, khashti Ballabh Joshi, Nidhi Gour
Version undefined posted 21 January 2021
Posted
Jan 21, 2021
10.26434/chemrxiv.13615385.v1
 
Category: Materials Science
,
Working Paper
, Title:

Logic and Symbolism of Switchable Porous Framework Materials

, Authors: Leila Abylgazina, Irena Senkovska, Stefan Kaskel
Version undefined posted 21 January 2021
Posted
Jan 21, 2021
10.26434/chemrxiv.13618808.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling LiF and FLiBe Molten Salts with Robust Neural Network Interatomic Potentials

, Authors: Stephen T. Lam, Qing-Jie Li, Ronald Ballinger, Charles Forsberg, Ju Li
Version undefined posted 21 January 2021
Posted
Jan 21, 2021
10.26434/chemrxiv.13551629.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics

, Authors: Yunfeng Hu, Phonemany Ounkham, Ondrej Marsalek, Thomas E. Markland, Bala Krishnamoorthy, Aurora Clark
Version undefined posted 21 January 2021
Posted
Jan 21, 2021
10.26434/chemrxiv.13618922.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Local Electric Fields as a Natural Switch of Heme-Iron Protein Reactivity

, Authors: Daniel Bím, Anastassia N. Alexandrova
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13615853.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Experimental Determination of Activation Energies for Covalent Bond Formation via Ion/Ion Reactions and Competing Processes

, Authors: Melanie Cheung See Kit, Samantha O. Shepherd, James Prell, Ian Webb
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13618958.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Atomic-Scale Structure and its Impact on Chemical Properties of Aluminum Oxide Layers Prepared by Atomic Layer Deposition on Silica

, Authors: Monu Kaushik, César Leroy, Zixuan Chen, David Gajan, Elena Willinger, Christoph Müller, Franck Fayon, Dominique Massiot, Alexey Fedorov, Christophe Copéret, Anne Lesage, Pierre Florian
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13618982.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using Atomic Charges to Describe the pKa of Carboxylic Acids

, Authors: Zeynep Pinar Haslak, Sabrina Zareb, Ilknur Dogan, Viktorya Aviyente, Gerald Monard
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.12782456.v2
 
Category: Materials Science
,
Working Paper
, Title:

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

, Authors: Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13270184.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids and Deep Eutectic Solvents

, Authors: Agilio Padua, Kateryna Goloviznina, Margarida Costa Gomes, Zheng Gong
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.12999524.v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking Graph Neural Networks for Materials Chemistry

, Authors: Victor Fung, Jiaxin Zhang, Eric Juarez, Bobby Sumpter
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13615421.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Solvent-Dependent Stability of Highly Defective UiO-66 to Acids and Bases

, Authors: Daniele Cartagenova, Fabio A. Peixoto Esteves, Nathan T. Fischer, Jeroen A. van Bokhoven, Marco Ranocchiari
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13567157.v2
 
Category: Catalysis
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Working Paper
, Title:

Efficient, Green, and Renewable N-Di-Methylation Synthesis of Amines by a Novel Nano-Catalyst of NiNiO@C

, Authors: Jianguo Liu, Yanpei Song, Xiuzheng Zhuang, Mingyue Zhang, Longlong Ma
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13614146.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Organomagnesium Crown Ethers and Their Binding Affinities with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Ions - a Theoretical Study

, Authors: Krishnan Thirumoorthy, Uday Kumar Padidela, Pothiappan Vairaprakash, Venkatesan S. Thimmakondu
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13619378.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Porous Colloidal Hydrogels Formed by Coordination-Driven Self-Assembly of Charged Metal-Organic Polyhedra

, Authors: Zaoming Wang, Gavin Craig, alexandre legrand, Frederik Haase, Saori Minami, Kenji Urayama, Shuhei Furukawa
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13621220.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Dynamics of Bound States of Dihydrogen at Cu(I) and Cu(II) Species Coordinated near One and Two Zeolite Framework Aluminium Atoms: A Combined Sorption, INS, IR and DFT Study

, Authors: Peter Georgiev, N. Drenchevb, Konstantin I. Hadjiivanov, Jacques Ollivier, Tobias Unruh, Alberto Albinati
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13621391.v1
 
Category: Materials Science
,
Working Paper
, Title:

Enhancing the Electrocatalytic Activity and Stability of Prussian Blue Analogues Through the Introduction of Au Nanoparticles in a Core@shell Heterostructure

, Authors: Roger Sanchis-Gual, Toribio F. Otero, Marc Coronado-Puchau, Eugenio Coronado
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13621529.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Testing the Limitations of MD-based Local Electric Fields Using the Vibrational Stark Effect in Solution: Penicillin G as a Test Case

, Authors: Jacek Kozuch, Samuel Schneider, Chu Zheng, Zhe Ji, Richard T Bradshaw, Steven Boxer
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13621421.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Synthesis and Characterization of Bidentate Isonitrile Iron Complexes

, Authors: Marion Till, John A. Kelly, Christoph G. P. Ziegler, Robert Wolf, Tianao Guo, Mark R. Ringenberg, Eugen Lutsker, Oliver Reiser
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13622669.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Proteomic Database Search Engine for Two-Dimensional Partial Covariance Mass Spectrometry

, Authors: Taran Driver, Ruediger Pipkorn, Leszek Frasinski, Jon P. Marangos, Marina Edelson-Averbukh, Vitali Averbukh
Version undefined posted 22 January 2021
Posted
Jan 22, 2021
10.26434/chemrxiv.13623173.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Accelerated SuFEx Click Chemistry for Modular Synthesis

, Authors: Christopher J. Smedley, Timothy Gialelis, John Moses
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13623179.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Amphiphilic Distyrylbenzene Derivatives as Potential Therapeutic and Imaging Agents for the Soluble Amyloid-β Oligomers in Alzheimer’s Disease

, Authors: Liang Sun, Hong-Jun Cho, Soumyo Sen, Andres S. Arango, Truc T. Huynh, Yiran Huang, Nilantha Bandara, Buck E. Rogers, Emad Tajkhorshid, Liviu M. Mirica
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13605998.v1
 
Category: Polymer Science
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Working Paper
, Title:

Evidence for Polarity- and Viscosity-Controlled Domains in the Termination Reaction in the Radical Polymerization of Acrylonitrile

, Authors: Xiaopei Lin, Tasuku Ogihara, Tatsuhisa Kato, Yasuyuki Nakamura, Shigeru Yamago
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13625357.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Generative Models for Ligand-based de Novo Design Applied to Multi-parametric Optimization

, Authors: Quentin Perron, Olivier Mirguet, Hamza Tajmouati, Adam Skiredj, Anne Rojas, Arnaud Gohier, Pierre Ducrot, Marie-Pierre Bourguignon, Patricia Sansilvestri-Morel, Nicolas Do Huu, Françoise Gellibert, Yann Gaston-Mathé
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13622417.v2
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

How (Carbon) Negative Is Direct Air Capture? Life Cycle Assessment of an Industrial Temperature-Vacuum Swing Adsorption Process

, Authors: Sarah Deutz, André Bardow
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.12833747.v2
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Aminobismuthination of CO2

, Authors: Katherine Marczenko, Saurabh Chitnis
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13619180.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Copper-Free One-Pot Sonogashira-Type Coupling for the Efficient Preparation of Symmetric Diarylalkyne Ligands for Metal-Organic Cages

, Authors: Marc Lehr, Tobias Paschelke, Victoria Bendt, André Petersen, Lorenz Pietsch, Patrick Harders, Anna McConnell
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13625783.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Strategic Synthesis of ‘Picket Fence’ Porphyrins Based on Nonplanar Macrocycles

, Authors: Karolis Norvaisa, Kathryn Yeow, Brendan Twamley, Marie Roucan, Mathias O.. Senge
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13633958.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Planar and Rigid Pyrazine Based TADF Emitter for Deep Blue Bright Organic Light Emitting Diodes

, Authors: P Rajamalli, Dongyang Chen, Subeesh Madayanad Suresh, Youichi Tsuchiya, Chihaya Adachi, Eli Zysman-Colman
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13626668.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Leveraging Neural Networks and Genetic Algorithms to Refine Electrode Properties in Redox Flow Batteries

, Authors: Kevin Tenny, Richard Braatz, Yet- Ming Chiang, Fikile Brushett
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13626821.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

, Authors: Philipp Pracht, Stefan Grimme
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13626083.v1
 
Category: Materials Science
,
Working Paper
, Title:

Calculating Vacuum Metal Infiltration Rate and Depth of BN-Al Composite Materials

, Authors: Chao Wang, Zhefu Li, Mengge Dong, Lu Zhang, Jianxing Liu, Xiaozhou Cao, Xiangxin Xue
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13633280.v1
 
Category: Energy
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Working Paper
, Title:

A Red Phosphorus-Graphite Anode for K-ion Batteries

, Authors: Isaac Capone, Jack Aspinall, Hyeon Jeong Lee, Albert Xiao, Johannes Ihli, Mauro Pasta
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13633925.v1
 
Category: Polymer Science
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Working Paper
, Title:

Molecular-Level Interactions of Nanodisc-Forming Copolymers Dissected by EPR Spectroscopy

, Authors: Jana Eisermann, Matthias Hoffmann, Florian A. Schöffmann, manabendra das, Carolyn Vargas, Sandro Keller, Dariush Hinderberger
Version undefined posted 25 January 2021
Posted
Jan 25, 2021
10.26434/chemrxiv.13633787.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Ultimate Molecular Theory of Bitter Taste

, Authors: Huazhong He
Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13622423.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis of Carboxamides Tranylcypromine Analogues as LSD1 (KDM1A) Inhibitors for AML

, Authors: Teresa Borrello, Chak Hin Tam, Manar Shafat, Stuart Rushworth, Kristian Bowles, Sarah Bailey, Simon Crabb, Graham Packham, Patrick J. Duriez, Pr. Ganesan, Hanae Benelkebir, Leonard Douglas
Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.11860824.v2
 
Category: Catalysis
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Working Paper
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Computational Protein Stabilization Can Affect Folding Energy Landscapes and Lead to Domain-Swapped Dimers

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13634021.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Ensemble Generalized Kohn-Sham Theory: The Good, the Bad, and the Ugly

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.12846836.v3
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Balancing Data on Proteochemometrics Activity Classification

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13634849.v1
 
Category: Catalysis
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Working Paper
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Novel copper(I) complex of 2,5-Bis(2-pyridyl)phosphole: Synthesis, Characterization, Catalytic Activity and DFT Calculations

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13634885.v1
 
Category: Organometallic Chemistry
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Working Paper
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How Metallylenes Activate Small Molecules

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13634948.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13635101.v1
 
Category: Organic Chemistry
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Working Paper
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A General Pyrrolidine Synthesis via Iridium-Catalyzed Reductive Azomethine Ylide Generation from Tertiary Amides & Lactams

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13587995.v2
 
Category: Organic Chemistry
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Working Paper
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Phosphorus-Mediated sp2-sp3 Couplings for Selective C–H Fluoroalkylation of Complex Azines

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13635206.v1
 
Category: Materials Science
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Working Paper
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Crosslinked Carbon Nano Dots Membranes for Organic Solvent Nanofiltration

, Authors: Mahsa Abbaszadeh, Andrew Atkinson, Kevin Trinh, Santanu Kundu
Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13635284.v1
 
Category: Catalysis
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Working Paper
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Ligand-Free (Z)-Selective Transfer Semihydrogenation of Alkynes Catalyzed by in situ Generated Oxidizable Copper Nanoparticles

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13635272.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Are There Only Fold Catastrophes in the Diels–Alder Reaction Between Ethylene and 1,3–Butadiene?

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13635374.v1
 
Category: Inorganic Chemistry
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Working Paper
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[CrIII8NiII6]n+ Heterometallic Coordination Cubes

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13636586.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13637756.v1
 
Category: Physical Chemistry
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Working Paper
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NMR Refinement and Peptide Folding Using the GROMACS Software

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Version undefined posted 27 January 2021
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Jan 27, 2021
10.26434/chemrxiv.13637819.v1
 
Category: Theoretical and Computational Chemistry
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Deep Generative Models Enable Navigation in Sparsely Populated Chemical Space

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Version undefined posted 27 January 2021
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Jan 27, 2021
10.26434/chemrxiv.13638347.v1
 
Category: Materials Chemistry
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Synthesis of High-Purity Solid SiO2 Nanodumbbells via Induced Aggregation

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Version undefined posted 27 January 2021
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Jan 27, 2021
10.26434/chemrxiv.13123391.v2
 
Category: Polymer Science
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Version undefined posted 27 January 2021
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Jan 27, 2021
10.26434/chemrxiv.13643702.v1
 
Category: Catalysis
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Sulfur Versus Nitrogen Chelation in C-H Activation: Cobalt(III)-Catalyzed Unsymmetrical Double Annulation of Thioamides

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13643654.v1
 
Category: Inorganic Chemistry
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Working Paper
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Eightfold Electrophilic Methylation of Octacyanotungstate [W(CN)8]4−/3−: Preparation of Homoleptic, Eight-coordinate Methylisocyanide Complexes [W(CNMe)8]4+/5+

, Authors: Malte Sellin, Susanne Margot Rupf, Ulrich Abram, Moritz Malischewski
Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13643417.v1
 
Category: Physical Chemistry
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Working Paper
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Hydride- and Halide-Substituted Au9(PH3)83+ Nanoclusters: Similar Absorption Spectra Disguise Distinct Geometries and Electronic Structures

, Authors: Yavuz S. Ceylan, Rebecca Gieseking
Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13643579.v1
 
Category: Inorganic Chemistry
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Working Paper
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On-Demand Electrochemical Synthesis of copper(I) Triflate and Its Application in the Aerobic Oxidation of Alcohols

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Version undefined posted 27 January 2021
Posted
Jan 27, 2021
10.26434/chemrxiv.13643693.v1
 
Category: Polymer Science
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Working Paper
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Light-Controlled Lyotropic Liquid Crystallinity of Polyaspartates

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Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13643126.v1
 
Category: Materials Science
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Working Paper
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Large Breathing Effect Induced by Water Sorption in the Exceptionally Stable Nonporous Non-MOF Crystalline Material

, Authors: Michał Magott, Bartłomiej Gaweł, Marcin Sarewicz, Mateusz Reczyński, Karolina Ogorzały, Wacław Makowski, Dawid Pinkowicz
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13643327.v1
 
Category: Catalysis
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Working Paper
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Surfactant-Free Colloidal Strategies for Highly Dispersed and Active Supported IrO2 Catalysts: Synthesis and Performance Evaluation for the Oxygen Evolution Reaction

, Authors: Francesco Bizzotto, Jonathan Quinson, Johanna Schröder, Alessandro Zana, Matthias Arenz
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13643807.v1
 
Category: Nanoscience
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Working Paper
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One Step Photochemical Synthesis of Surface-Supported Naked Gold Nanoparticles and Its Application as a SERS Substrate

, Authors: Pablo A. Mercadal, Sergio David Garcia Schejtman, Fernando P. Cometto, Alicia V. Veglia, Eduardo A. Coronado
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13643432.v1
 
Category: Inorganic Chemistry
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Working Paper
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PQQ-Aza-Crown Ether Complexes as Biomimetics for Lanthanide and Calcium Dependent Alcohol Dehydrogenases

, Authors: Violeta A. Vetsova, Katherine R. Fisher, Henning Lumpe, Alexander Schäfer, Erik K. Schneider, Patrick Weis, Lena Daumann
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13643570.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Multiscale QM/MM Molecular Dynamics Simulations of the Trimeric Major Light-Harvesting Complex II

, Authors: Sayan Maity, Vangelis Daskalakis, Marcus Elstner, Ulrich Kleinekathöfer
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13643795.v1
 
Category: Catalysis
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A General Strategy for C(sp3)–H Functionalization with Nucleophiles Using Methyl Radical as a Hydrogen Atom Abstractor

, Authors: Isabelle Leibler, Makeda A. Tekle-Smith, Abigail Doyle
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13644218.v1
 
Category: Organic Chemistry
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Working Paper
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Stereoselective Diels-Alder Reactions of gem-Diborylalkenes: Toward the Synthesis of gem-Diboron-Based Polymers via ROMP

, Authors: Nadim Eghbarieh, nicole hanania, Alon Zamir, Molhm Nassir, Tamar Stein, Ahmad Masarwa
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13645622.v1
 
Category: Materials Science
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Working Paper
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AutoDetect-mNP: An Unsupervised Machine Learning Algorithm for Automated Analysis of Transmission Electron Microscope Images of Metal Nanoparticles

, Authors: Xingzhi Wang, Jie Li, Hyun Dong Ha, Jakob Dahl, Justin C. Ondry, Ivan A. Moreno-Hernandez, Teresa Head-Gordon, Paul Alivisatos
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.12986075.v2
 
Category: Physical Chemistry
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Working Paper
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Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

, Authors: Sohag Biswas, Bryan Wong
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13647920.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling

, Authors: Theo Jaffrelot Inizan, Frédéric Célerse, Olivier Adjoua, Dina El Ahdab, Luc-Henri Jolly, Chengwen Liu, Pengyu Ren, Matthieu Montes, Nathalie Lagarde, Louis Lagardère, Pierre Monmarché, Jean-Philip Piquemal
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13003166.v6
 
Category: Theoretical and Computational Chemistry
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Working Paper
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DrugPred_RNA – Structure-Based Druggability Predictions for RNA Binding Sites

, Authors: Illimar Hugo Rekand, Ruth Brenk
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13303187.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Tracing Molecular Properties Throughout Evolution: A Chemoinformatic Approach.

, Authors: Marcelo Otero, Silvina Sarno, Sofía Acebedo, Javier Alberto Ramirez
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.12654512.v3
 
Category: Catalysis
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Working Paper
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A Bi-Enzymatic Cascade Pathway Towards FAHFAs

, Authors: Yan Zhang, Bekir Engin Eser, Zheng Guo
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13650629.v1
 
Category: Materials Science
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Working Paper
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Ionic Liquid Facilitated Melting of the Metal-Organic Framework ZIF-8

, Authors: Vahid Nozari, Courtney Calahoo, Joshua M. Tuffnell, David A. Keen, Thomas Bennett, Lothar Wondraczek
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13649816.v1
 
Category: Catalysis
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Working Paper
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Lignin as a Multifunctional Photocatalyst for Solar-Powered Biocatalytic Oxyfunctionalization of C-H Bonds

, Authors: Jinhyun Kim, Frank Hollmann, Chan Beum Park
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13650383.v1
 
Category: Physical Chemistry
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Working Paper
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Role of Triplet States in the Photodynamics of Aniline

, Authors: Aleksandr Lykhin, Donald G. Truhlar, Laura Gagliardi
Version undefined posted 28 January 2021
Posted
Jan 28, 2021
10.26434/chemrxiv.13640852.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Scalable nanoprecipitation of niclosamide and in vivo demonstration of long-acting delivery after intramuscular injection

, Authors: James Hobson, Alison Savage, Andrew Dwyer, Catherine Unsworth, Usman Arshad, Henry Pertinez, helen box, Lee Tatham, Rajith K. R. Rajoli, Megan Neary, Joanne Sharp, Anthony Valentijn, Christopher David, Paul Curley, Neill Liptrott, Tom Mcdonald, Andrew Owen, Steve Rannard
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13587035.v1
 
Category: Chemical Education
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How to Organize a Photocatalysis Conference Online (on a Budget)

, Authors: Mathias Micheel, Julian Hniopek, Elisabeth Hofmeister, Carolin Müller, Miftahussurur Hamidi Putra, Ludwig Schwiedrzik, Pascal Wintergerst
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13580519.v1
 
Category: Catalysis
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Working Paper
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Preventing Agglomeration of CuO-Based Oxygen Carriers for Chemical Looping Applications

, Authors: Qasim Imtiaz, Andac Armutlulu, Felix Donat, Muhammad Awais Naeem, Christoph Müller
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13640912.v1
 
Category: Materials Science
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Working Paper
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Adsorbed Xenon Propellant Storage: Are Nanoporous Materials Worth the Weight?

, Authors: Melanie T. Huynh, Nickolas Gantzler, Samuel Hough, David Roundy, Praveen K. Thallapally, Cory M. Simon
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13653020.v1
 
Category: Inorganic Chemistry
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Working Paper
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High Electrical Conductivity in Three-Dimensional Porphyrin-Phosphonate Metal Organic-Frameworks

, Authors: Yunus Zorlu, Patrik Tholen, Mehmet Menaf Ayhan, Ceyda Bayraktar, Gabriel Hanna, A. Ozgur Yazaydin, Ozgur Yavuzcetin, Gündoğ Yücesan
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13653050.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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The N-Terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition

, Authors: Marina Corbella, Qinghua Liao, Catia Moreira, Peter M. Kasson, Shina Caroline Lynn Kamerlin
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.12195372.v3
 
Category: Biological and Medicinal Chemistry
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Synthetic biology yields a dinuclear copper based antibody for the naked-eye detection of glyphosate

, Authors: Thibaud Rossel, Marc Creus
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.12143850.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Using a Genetic Algorithm to Find Molecules with Good Docking Scores

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Version undefined posted 29 January 2021
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Jan 29, 2021
10.26434/chemrxiv.13525589.v2
 
Category: Organometallic Chemistry
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Working Paper
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Ligand Rearrangement Leads to Tetrahydrothiophene-Functionalized N,S-Heterocyclic Carbene Palladium(II) Complexes

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Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13633301.v1
 
Category: Organic Chemistry
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Working Paper
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Design of an Antioxidant Nitrone Scaffold Based on Plant Pigments

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Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13626326.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Computational Prediction of Metabolites of Tobacco-Specific Nitrosamines by CYP2A13

, Authors: Kendall Byler, Patrudu Makena, G L Prasad, Jerome Baudry
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13653275.v1
 
Category: Organic Chemistry
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Working Paper
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A Model for Late-Stage Modification of Polyurethane Dendrimers Using Thiol-Ene Click Chemistry

, Authors: Dhruba Poudel, Richard Taylor
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13653530.v1
 
Category: Analytical Chemistry
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Working Paper
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Deeper Protein Identification by Using FAIMS in Top-down Proteomics

, Authors: Robert Gerbasi, Rafael D. Melani, Susan E. Abbatiello, Michael W. Belford, Romain Huguet, John P. McGee, Dawson Dayhoff, Paul M. Thomas, Neil. L Kelleher
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13653578.v1
 
Category: Physical Chemistry
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Working Paper
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Local Decomposition of Hybridization Functions: Chemical Insight into Correlated Molecular Adsorbates

, Authors: Marc Philipp Bahlke, Michaela Schneeberger, Carmen Herrmann
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13655435.v1
 
Category: Physical Chemistry
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Working Paper
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Excitonic Structure and Charge Separation in the Heliobacterial Reaction Center Probed by Multispectral Multidimensional Spectroscopy

, Authors: Yin Song, Riley Sechrist, Hoang Huy Nguyen, William Johnson, Darius Abramavičius, Kevin Redding, Jennifer P. Ogilvie
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13519169.v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

Enhancement of Tryptic Peptide Signals from Tissue Sections using MALDI IMS Post-ionization (MALDI-2)

, Authors: Josiah McMillen, Danielle B. Gutierrez, Audra M. Judd, Jeffrey Spraggins, Richard M. Caprioli
Version undefined posted 29 January 2021
Posted
Jan 29, 2021
10.26434/chemrxiv.13483302.v3
 
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