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Category: Polymer Science
,
Working Paper
, Title:

A Natural Rubber Waste Derived Surfactant for High Internal Phase Emulsion Templating of Poly(dicyclopentadiene)

, Authors: Viktor Schallert, Christian Slugovc
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13660988.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identification of the Core Chemical Structure in SureChEMBL Patents

, Authors: Maria J. Falaguera, Jordi Mestres
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13660994.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Energy-Based Automatic Determination of Buffer Region in the Divide-and-Conquer Second-Order Møller-Plesset Perturbation Theory

, Authors: Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13064225.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Outstanding Nobility Observed in Cu5 Clusters Reveals the Key Role of Collective Quantum Effects

, Authors: David Buceta, Shahana Huseyinova, Miguel Cuerva, Héctor Lozano, Lisandro J. Giovanetti, José M. Ramallo-López, Patricia López-Caballero, Alexandre Zanchet, Alexander O. Mitrushchenkov, Andreas W. Hauser, Giampaolo Barone, Cristián Huck-Iriart, Carlos Escudero, Juan Carlos Hernández-Garrido, José Calvino, Miguel Lopez-Haro, Maria Pilar de Lara-Castells, Felix G. Requejo, M. Arturo López-Quintela
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13661081.v1
 
Category: Catalysis
,
Working Paper
, Title:

Microwave-Assisted Synthesis of 3,4-Dihydropyrimidin-2(1H)-Ones Using Acid-Functionalized Mesoporous Polymer

, Authors: Bishwajit Changmai, Kalyani Rajkumari, diparjun das, Samuel Lalthazuala Rokhum
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13662185.v1
 
Category: Materials Science
,
Working Paper
, Title:

BioAIEgens Derived from Rosin: How Does Molecular Motion Affect Their Photophysical Processes in Solid State?

, Authors: Xu-Min Cai, Yuting Lin, Ying Li, Xinfei Chen, Zaiyu Wang, Xueqian ZHAO, Shenlin Huang, Zheng Zhao, Ben Zhong Tang
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13661588.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

The Stabilizing Effect of Pre-Equilibria: A Trifluoromethyl Complex as CF2 Reservoir in Catalytic Olefin Difluorocarbenation

, Authors: Thomas Louis-Goff, Huu Vinh Trinh, Eileen Chen, Arnold L. Rheingold, Christian Ehm, Jakub Hyvl
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13424117.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design and Synthesis of 9-Dialkylamino-6-[(1H-1,2,3-triazol-4-yl)methoxy]-9H-purines

, Authors: Álvaro Lorente-Macías, Juan J. Díaz-Mochón, María José Pineda de las Infantas y Villatoro, Asier Unciti-Broceta
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13664516.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Photo Cleavable Thioacetal Block Copolymers for Controlled Release

, Authors: yongjun men, Tobias Brevé, Huanhuan Liu, Antonia Denkova, Rienk Eelkema
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13664405.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Phosphonofluoresceins: Synthesis, Spectroscopy, and Applications

, Authors: Joshua Turnbull, Brittany Benlian, Ryan Golden, Evan Miller
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13665083.v1
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Engineered Jute Bags for Storing Food Grains within Harrington’s Safe Zone of Seed Moisture Content

, Authors: Kennedy Odokonyero, Himanshu Mishra, Adair Gallo Junior
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13664576.v1
 
Category: Catalysis
,
Working Paper
, Title:

Electrolytic Conversion of Bicarbonate Solutions to CO at >500 mA cm-2 and 2.2 V

, Authors: Zishuai Zhang, Eric W. Lees, Shaoxuan Ren, Aoxue Huang, Curtis P. Berlinguette
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13665074.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detection of Metabolite-Protein Interactions in Complex Biological Samples by High-Resolution Relaxometry: Towards Interactomics by NMR

, Authors: Ziqing Wang, Veronica Ghini, Pavel Kaderavek, Simone Pisano, Milan Zachrdla, Philippe Pelupessy, Morgan Kazmierczak, Thorsten Marquardsen, Jean-Max Tyburn, Guillaume Bouvignies, Giacomo Parigi, Claudio Luchinat, Fabien Ferrage
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13603301.v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Marrying Wright's Law to Thermodynamics for an Ideal Relative Final Cost-predicting Model of Carbon-fuel Substitution

, Authors: Roland Hermann Pawelke
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.12613049.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SVECV-f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers.

, Authors: Oscar Ventura, Martina Kieninger, Aline Katz, Mauricio Vega-Teijido, Marc E. Segovia, Kenneth Irving
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.11770023.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Halogen bonding: an underestimated player in membrane-ligand interactions

, Authors: Rafael Nunes, Diogo Vila Viçosa, Paulo J. Costa
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.11894547.v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity

, Authors: Felix Plasser, Florian Glöcklhofer
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13580885.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Design of Pure Heterodinuclear Lanthanoid Cryptate Complexes

, Authors: Christian Dirk Buch, Steen Hansen, Dmitri Mitcov, Camilla Mia Tram, Gary Nichol, Euan Brechin, Stergios Piligkos
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13667729.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Top-Down Coarse-Grained Framework for Characterizing Mixed Conducting Polymers

, Authors: Aditi Khot, Brett Savoie
Version undefined posted 01 February 2021
Posted
Feb 01, 2021
10.26434/chemrxiv.13668302.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Phytochemical Analysis and Cellular Uptake Study of an Ayurvedic Formulation, Vyaghryadi Kashayam Used in the Clinical Management of COVID-19.

, Authors: Nandakumar G, Deepu Mohanan, Minsha MG, Rammanohar P
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13664678.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Origin of Protonation Side Products in Pd-Catalyzed Decarboxylative Allylation Reactions: Evidence for In Situ Modification of Triphenylphosphine Ligand

, Authors: Monica A. Gill, Samuel W. J. Shields, Jeff Manthorpe
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13669235.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Graph-Convolutional Neural Network for Addressing Small-Scale Reaction Prediction

, Authors: Yejian Wu, Chengyun Zhang, Ling Wang, Hongliang Duan
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13669214.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multiwavelets Applied to Metal-Ligand Interactions: Energies Free from Basis Set Errors

, Authors: Anders Brakestad, Peter Wind, Stig Rune Jensen, Luca Frediani, Kathrin Hopmann
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13669951.v1
 
Category: Catalysis
,
Working Paper
, Title:

Interrogation of O-ATRP Activation Conducted by Singlet and Triplet Excited States of Phenoxazine Photocatalysts

, Authors: Yisrael M. Lattke, Daniel Corbin, Steven M. Sartor, Blaine G. McCarthy, Garret Miyake, Niels Damrauer
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13670158.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Active Coacervate Droplets Are Protocells That Grow and Resist Ostwald Ripening

, Authors: Karina K. Nakashima, Merlijn H. I. van Haren, Alain A. M. André, Irina Robu, Evan Spruijt
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13670212.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Correlation Between Yield and Reduced Mass of Raw Materials in Enzymatic Reactions

, Authors: Masatoshi Kawashima
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13670737.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Controlling Exchange Pathways in Dynamic Supramolecular Polymers by Controlling Defects

, Authors: Anna Lucia de Marco, Davide Bochicchio, Andrea Gardin, Giovanni Doni, Giovanni M. Pavan
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13655864.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unassisted Noise-Reduction of Chemical Reactions Data Sets

, Authors: Alessandra Toniato, Philippe Schwaller, Antonio Cardinale, Joppe Geluykens, Teodoro Laino
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.12395120.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Effect of Surface Roughness on Electrochemical Adsorption/Desorption of Dopamine by Carbonaceous Electrodes

, Authors: Alexander Zestos, Hanning Chen
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13671613.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Atomic Radii of Elements (H-Cm): A Non-Relativistic Study with Gaussian Basis Set Using HF, Post-HF and DFT Methods

, Authors: Krishnamohan Prasanna, Sooraj Sunil, Ajith Kumar, Jamesh Joseph
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13663337.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

, Authors: Sharma Yamijala, Hyuna Kwon, Juchen Guo, Bryan Wong
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13674277.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Detection of Nail Oncometabolite SAICAR in Oral Cancer and Its Molecular Interactions with PKM2 Enzyme

, Authors: Rushikesh Patel, Ajay Kumar, Kiran Bharat Lokhande, K. Venkateswara Swamy, Prof. Sachin C Sarode, Prof. Nilesh Kumar Sharma
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13668728.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamical Decoupling in Water-Glycerol Glasses: A Comparison of Nitroxides, Trityl Radicals and Gadolinium Complexes

, Authors: Janne Soetbeer, Marthe Millen, Konstantin Zouboulis, Miriam Hülsmann, Adelheid Godt, Yevhen Polyhach, Gunnar Jeschke
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13678447.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Hydroalkylation of α,β-Unsaturated Amides through Reversed syn-Hydrometallation of NiH

, Authors: Fang Zhou, Shaolin Zhu
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13681579.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Benzylic Alkynylation: Migratory Hydroalkynylation and Enantioselective Hydroalkynylation of Olefins with Bromoalkynes

, Authors: Xiaoli Jiang, Bo Han, Yuhang Xue, Mei Duan, Zhuofan Gui, You Wang, Shaolin Zhu
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13681432.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Mechanistic Analysis of Trimethylanilinium Salt Degradation: Implications for Methylation and Cross-coupling Applications

, Authors: Jack B. Washington, Michele Assante, Chunhui Yan, David McKinney, Vanessa Juba, Andrew Leach, Sharon E. Baillie, Marc Reid
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13681426.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Using Python and Google Colab to Teach Physical Chemistry During Pandemic

, Authors: Leonardo Baptista
Version undefined posted 02 February 2021
Posted
Feb 02, 2021
10.26434/chemrxiv.13656665.v1
 
Category: Materials Science
,
Working Paper
, Title:

Study on Interface Reaction of BN-Al Composite Materials-ChemRxiv.pdf

, Authors: Chao Wang, Mengge Dong, Lu Zhang, Xiaozhou Cao, Xiangxin Xue
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13681792.v1
 
Category: Energy
,
Working Paper
, Title:

A Guide to Water Free Lithium Bis(oxalate) Borate (LiBOB)

, Authors: Ceren Zor, Yaprak Subaşı, Durata Haciu, Mehmet Somer, Semih Afyon
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13681765.v1
 
Category: Materials Science
,
Working Paper
, Title:

Colloidal Lyotropic Liquid Crystalline Phases of Two-Dimensional Nanoparticles of Layered Hybrid Organic-Inorganic Metal Halide Perovskites

, Authors: PEI-XI WANG
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13692448.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Mechanism of 8-Aminoquinoline Directed Ni-Catalyzed C(sp3)-H Functionalization: Paramagnetic Ni(II) Species, and the Deleterious Effect of Na2CO3 as a Base

, Authors: Junyang Liu, Samuel Johnson
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13667807.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Comprehensive Characterization of the Self-Folding Cavitand Dynamics

, Authors: Ricard López-Coll, Rubén Álvarez-Yebra, Ferran Feixas, Agustí Lledó
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13370195.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Rearrangement of Allylic Silanols

, Authors: Shyam Sathyamoorthi, Ranjeet Dhokale, Frederick Seidl
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13679083.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Macroscale Superlubricity and Polymorphism of Long-Chain n-Alcohols

, Authors: Tom Reddyhoff, James Ewen, Pushkar Deshpande, Mark Frogley, Mark D. Welch, Wren Montgomery
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13347593.v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference-Potential. 4. Adaptive QM/MM

, Authors: Jia-Ning Wang, Wei Liu, Pengfei Li, Yan Mo, Wenxin Hu, Jun Zheng, Xiaoliang Pan, Yihan Shao, Ye Mei
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.12764726.v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Quasi-3D Modeling of Li-ion Batteries Based on Single 2D Image

, Authors: Yoichi Takagishi, Tatsuya Yamaue, Takumi Yamanaka
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13671268.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Local, Single-Molecule Oxidative Cleaving of DNA Origami by C60 on an AFM Tip

, Authors: Ankita Ray, Cristiana Passiu, S.N Ramakrishna, Antonella Rossi, Akinori Kuzuya, Nicholas D. Spencer, Yoko Yamakoshi
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13685917.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

, Authors: Lupeng Yang, Joshua Horton, Michael C. Payne, Thomas Penfold, Daniel Cole
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13688050.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

General, Divergent Platform for Diastereoselective Synthesis of trans-Cyclooctenes with High Reactivity and Favorable Physiochemical Properties

, Authors: Jessica E. Pigga, Julia Rosenberger, Andrew Jemas, Samantha Boyd, Olga Dmitrenko, Yixin Xie, Joseph Fox
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13669160.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanistic Studies of Pd-Catalyzed Fluorination of Cyclic Vinyl Triflates: Evidence for in situ Ligand Modification

, Authors: Yuxuan Ye, Seoung-Tae Kim, Ryan P. King, Mu-Hyun Baik, Stephen L. Buchwald
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13693540.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Prebiotic Photoredox Synthesis from Carbon Dioxide and Sulfite

, Authors: Ziwei Liu, Long-Fei Wu, Corinna Kufner, Dimitar D. Sasselov, Woodward Fischer, John Sutherland
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13692772.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Additive-Free Formic Acid Dehydrogenation Catalyzed by a Cobalt Complex

, Authors: Nicolas Lentz, Alicia Aloisi, Pierre Thuéry, Emmanuel Nicolas, Thibault Cantat
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.12901925.v3
 
Category: Catalysis
,
Working Paper
, Title:

Methanol Carbonylation over Acid Mordenite: Insights from Ab Initio Molecular Dynamics and Machine Learning Thermodynamic Perturbation Theory

, Authors: Monika Gešvandtnerová, Dario Rocca, Tomas Bucko
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.13693648.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Folding in Place: Design of β-Strap Motifs to Stabilize the Folding of Hairpins with Long Loops

, Authors: Alexis Richaud, Guangkuan zhao, Stephane Roche, Samir Hobloss
Version undefined posted 03 February 2021
Posted
Feb 03, 2021
10.26434/chemrxiv.12912452.v2
 
Category: Nanoscience
,
Working Paper
, Title:

Laser-induced, Surface Plasmon-enhanced Two-photon Excitation for Efficient Chemical Functionalization of Nanostructured Gold Surfaces

, Authors: Kitjanit Neranon, Mattias Äslund, Max Yan, Hao Xu, Ying Fu, Ingemar Petermann, Per Björk, Olof Ramstrom
Version undefined posted 04 February 2021
Posted
Feb 04, 2021
10.26434/chemrxiv.13695994.v1
 
Category: Energy
,
Working Paper
, Title:

Data-Driven Discovery and Synthesis of High Entropy Alloy Hydrides with Targeted Thermodynamic Stability

, Authors: Matthew Witman, Gustav Ek, Sanliang Ling, Jeffery Chames, Sapan Agarwal, Justin Chuan-Chi Wong, Mark Allendorf, Martin Sahlberg, Vitalie Stavila
Version undefined posted 04 February 2021
Posted
Feb 04, 2021
10.26434/chemrxiv.13697464.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Using the Mechanical Bond to Tune the Performance of a Thermally Activated Delayed Fluorescence Emitter

, Authors: P Rajamalli, Federica Rizzi, Wenbo Li, Michael Jinks, Abhishek Gupta, Beth Laidlaw, Ifor Samuel, Thomas Penfold, Stephen Goldup, Eli Zysman-Colman
Version undefined posted 04 February 2021
Posted
Feb 04, 2021
10.26434/chemrxiv.13696483.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Geometrical Reorganization of a Methane Cation upon a Sudden Ionization: An Isotope Effect in Electronic Non Equilibrium Quantum Dynamics

, Authors: Cayo Gonçalves, Raphael D. Levine, Francoise Remacle
Version undefined posted 04 February 2021
Posted
Feb 04, 2021
10.26434/chemrxiv.13702456.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Benzyl and Phenyl Glucosinolates Are Metabolized by the Specific Plant Pathogen Alternaria Brassicicola but Not by the Generalist Fungal Pathogens Rhizoctonia Solani or Sclerotinia Sclerotiorum

, Authors: M. Soledade C. Pedras, Chintamani Thapa, Sajjad Hossain
Version undefined posted 04 February 2021
Posted
Feb 04, 2021
10.26434/chemrxiv.13681603.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cycloparaphenylene-Phenalenyl Radical and Its Dimeric Double Nanohoop

, Authors: Yong Yang, Olivier Blacque, Sota Sato, Michal Juricek
Version undefined posted 04 February 2021
Posted
Feb 04, 2021
10.26434/chemrxiv.13705516.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Phage-Compatible Strategy to Access Macrocyclic Peptides Featuring Asymmetric Molecular Scaffolds as Cyclization Units

, Authors: Titia Rixt Oppewal, Johan Hekelaar, Clemens Mayer
Version undefined posted 04 February 2021
Posted
Feb 04, 2021
10.26434/chemrxiv.13705618.v1
 
Category: Catalysis
,
Working Paper
, Title:

Diastereoselective Synthesis of b-Branched a-Amino Acids via Bio-catalytic Dynamic Kinetic Resolution

, Authors: Fuzhuo Li, Li-Cheng Yang, Jingyang Zhang, Jason Chen, Hans Renata
Version undefined posted 04 February 2021
Posted
Feb 04, 2021
10.26434/chemrxiv.13708201.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Preparation of 2-((4-Methylpentan-2-Yl)amino)-5-(Phenylamino)cyclohexa-2,5-Diene-1,4-Dione (6PPD-Quinone), an Environmental Hazard for Salmon

, Authors: Alon Agua, Ryan Stanton, Michael Pirrung
Version undefined posted 04 February 2021
Posted
Feb 04, 2021
10.26434/chemrxiv.13698985.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A New Azo Dye Based Sensor for Selective and Sensitive Detection of Cu(II), Sn(II), and Al(III) Ions

, Authors: Vivekshinh Kshtriya, Bharti Koshti, Nidhi Gour
Version undefined posted 04 February 2021
Posted
Feb 04, 2021
10.26434/chemrxiv.13708249.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Strategic Design of Catalytic Lysine-Targeting Reversible Covalent BCR-ABL Inhibitors

, Authors: David Quach, Guanghui Tang, Jothi Anantharajan, Nithya Baburajendran, Anders Poulsen, John Wee, Priya Retna, Rong Li, Boping Liu, Doris Tee, Perlyn Kwek, Joma Joy, Wan-Qi Yang, Chong-Jing Zhang, Klement Foo, Thomas Keller, Shao Yao
Version undefined posted 04 February 2021
Posted
Feb 04, 2021
10.26434/chemrxiv.13710097.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Synthesis and Characterization of Novel Ternary Hybrid Nanoparticles as Thermal Additives in H2O

, Authors: Mohammed Zayan, Abdul Khaliq Rasheed, Akbar John, Shalini Muniandi, leo bay fen, Ahmad Faris
Version undefined posted 04 February 2021
Posted
Feb 04, 2021
10.26434/chemrxiv.13710130.v1
 
Category: Materials Science
,
Working Paper
, Title:

Solid State Quantum Chemistry with ΘΦ (ThetaPhi): Spin-Liquids, Superconductors and Magnetic Superstructures Made Computationally Available

, Authors: Andrei Tchougreeff, Evgeny Plekhanov, Richard Dronskowski
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13675831.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Mapping Organic Functional Groups at Nanosurfaces Using Colloidal Gold Conjugation

, Authors: Nicolas Debons, Dounia Dems, Thibaud Coradin, Carole Aimé
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13712311.v1
 
Category: Catalysis
,
Working Paper
, Title:

On the Spatial Design of Co-Fed Amines for Selective Dehydration of Methyl Lactate to Acrylates

, Authors: Yutong Pang, M. Alexander Ardagh, Manish Shetty, Anargyros Chatzidmitriou, Gaurav Kumar, Bess Vlaisavljevich, Paul Dauenhauer
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13711168.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces

, Authors: Jérôme Rey, Sarah Blanck, Paul Clabaut, Sophie Loehlé, Stephan Steinmann, Carine Michel
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13713328.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Cyclotetrabenzoin Acetate: A Macrocyclic Porous Molecular Crystal for CO2 Separations by Pressure Swing Adsorption

, Authors: Yao-Ting Wang, Corie M. McHale, Xiqu Wang, Chung-Kai Chang, Yu-Chun Chuang, Watchareeya Kaveevivitchai, Ognjen Miljanic, Teng-Hao Chen
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13710046.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Total Synthesis of Ritterazine B

, Authors: Yasuaki Nakayama, Michael Maser, Tatsuya Okita, Anton V. Dubrovskiy, Taryn L. Campbell, Sarah Reisman
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13623155.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

, Authors: Rory Crean, Michal Biler, Marc van der Kamp, Alvan C. Hengge, Shina Caroline Lynn Kamerlin
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13217432.v2
 
Category: Catalysis
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Working Paper
, Title:

Origin of Enhanced Water Oxidation Activity in an Iridium Single Atom Catalyst

, Authors: Xueli Zheng, Jing Tang, Alessandro Gallo, Jose Antonio Garrido Torres, Xiaoyun Yu, Constantine J Athanitis, Emily May Been, Peter Ercius, Haiyan Mao, Sirine C. Fakra, Chengyu Song, Ryan C. Davis, Jeffrey A. Reimer, John Vinson, Michal Bajdich, Yi Cui
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13708570.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

, Authors: Jie Zhang, Rocío Mercado, Ola Engkvist, Hongming Chen
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13234289.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Planar Tetracoordinate Carbons in Allene-Type Structures

, Authors: Meng-hui Wang, Mesías Orozco-Ic, luis leyva-parra, William Tiznado, jorge barroso, Yi-hong Ding, Zhong-hua Cui, Gabriel Merino
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13717819.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

In-Depth Lipidome Annotation Through an Operatively Simple Method Combining Cross-Metathesis Reaction and Tandem Mass Spectrometry

, Authors: Romain MAGNY, Anne Regazzetti, Karima Kessal, Christophe Baudouin, Stéphane Mélik-Parsadaniantz, Olivier Laprévote, Françoise Brignole-Baudouin, nicolas auzeil, Emmanuel Roulland
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13713487.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Organocatalyzed Photoelectrochemical C−H Amination of Arenes

, Authors: Zhong-Wei Hou, Hong Yan, Jinshuai Song, Hai-Chao Xu
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13718392.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Multifunctional Inhibitor Mixture for Reducing Bacteria Growth and Corrosion on Marine Grade Steel

, Authors: Rainier Catubig, Agnes Michalczyk, Wayne Neil, Grant McAdam, John Forsyth, Mahdi Ghorbani, Ruhamah Yunis, Leigh Ackland, Maria Forsyth, Anthony Somers
Version undefined posted 05 February 2021
Posted
Feb 05, 2021
10.26434/chemrxiv.13719649.v1
 
Category: Chemical Education
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Working Paper
, Title:

Getting Students Back on Track: Persistent Effects of Flipping Accelerated Organic Chemistry on Student Achievement, Study Strategies, and Perceptions of Instruction

, Authors: Lynn C. Reimer, Kameryn Denaro, Wenliang He, Renee Link
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.9775910.v4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The Impact of NOx Addition on the Ignition Behavior of N-Pentane

, Authors: Mark Edward Fuller, Philipp Morsch, Franklin Goldsmith, Karl Alexander Heufer
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13720105.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Exploiting Host-Guest Chemistry to Manipulate Magnetic Interactions in Metallosupramolecular M4L6 Tetrahedral Cages

, Authors: Aaron Scott, Julia Vallejo, Arup Sarkar, Lucy Smythe, Emma Regincós Martí, Gary Nichol, Wim Klooster, Simon Coles, Mark Murrie, Rajaraman Gopalan, Stergios Piligkos, Paul J. Lusby, Euan Brechin
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13720849.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rationally Designing Simple Rod-Like Amphiphilic NIR-Emissive AIE Probes for Precise In-Vivo Detection of Aβ Fibrils/Plaques at A Super-Early Stage

, Authors: Yipu Wang, Dong Mei, Xinyi Zhang, Da-Hui Qu, Ju Mei, He Tian
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13699222.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Binding Profile Assessment of N501Y: a More Infectious Mutation on the Receptor Binding Domain of SARS-CoV-2 Spike Protein

, Authors: Yuzhao Zhang, Xibing He, Viet Hoang Man, Jingchen Zhai, Beihong Ji, Junmei Wang
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13710961.v2
 
Category: Materials Science
,
Working Paper
, Title:

The Thermodynamic Way of Assessing Reversible Metal Hydride Volume Expansion: Getting a Grip on Metal Hydride Formation Overpotential

, Authors: Roland Hermann Pawelke
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.10316819.v4
 
Category: Energy
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Working Paper
, Title:

Blocking Lithium Dendrite Growth in Solid-State Batteries with an Ultrathin Amorphous Li-La-Zr-O Solid Electrolyte

, Authors: Jordi Sastre, Moritz H. Futscher, Lea Pompizi, Abdessalem Aribia, Agnieszka Priebe, Jan Overbeck, Michael Stiefel, Ayodhya N. Tiwari, Yaroslav E. Romanyuk
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13331084.v2
 
Category: Energy
,
Working Paper
, Title:

Stabilizing Lithium Metal Anode by Ion Depletion-Induced Phase Transformation in Polymer Electrolytes

, Authors: Qian Cheng, yupeng miao, Zhe Liu, James Borovilas, Hanrui Zhang, Shuwei Liu, Haozhen Wang, Xi Chen, Long-Qing Chen, Wei Min, Yuan Yang
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13726243.v1
 
Category: Materials Science
,
Working Paper
, Title:

Tailoring Electrostatic Attraction Interactions to Activate Persistent Room Temperature Phosphorescence from Doped Polyacrylonitrile Films

, Authors: Hongzhuo Wu, Deliang Wang, zheng zhao, Dong Wang, Yu Xiong, Ben Zhong Tang
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13726474.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

A Versatile New Reagent for Nitrosation under Mild Conditions

, Authors: Jordan D. Galloway, Cristian Sarabia, James C. Fettinger, Hrant Hratchian, Ryan Baxter
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13726513.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Characterization of Excited States in a Multiple-Resonance-Type Thermally Activated Delayed Fluorescence Molecule Using Time-resolved Infrared Spectroscopy

, Authors: Yuushi Shimoda, Masaki Saigo, Tomohiro Ryu, Takumi Ehara, Kiyoshi Miyata, Ken Onda
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13726543.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Physical Property Scaling Relationships for Polyelectrolyte Complex Micelles

, Authors: Alexander Marras, Trinity Campagna, Jeffrey Vieregg, Matthew Tirrell
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13721719.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Targeted Isolation of Photoactive Pigments from Mushrooms Yielded a Highly Potent New Photosensitizer: 7,7’-Biphyscion

, Authors: Fabian Hammerle, Isabella Bingger, Andrea Pannwitz, Alexander Magnutzki, Ronald Gstir, Adriano Rutz, Jean-Luc Wolfender, Ursula Peintner, Bianka Siewert
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13721770.v1
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Importance of Meteorology and Chemistry in Determining Air Pollutant Levels During COVID-19 Lockdown in Indian Cities

, Authors: Leigh Crilley, Yashar Iranpour, Cora J. Young
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13724026.v1
 
Category: Catalysis
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Working Paper
, Title:

Enhancing The Photocatalytic Conversion Of Pt(IV) Substrates By Flavoprotein Engineering

, Authors: Juan Gurruchaga-Pereda, Virginia Martínez-Martínez, Elena Formoso, Oksana Azpitarte, Elixabete Rezabal, Xabier Lopez, Aitziber Lopez Cortajarena, Luca Salassa
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13701994.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Giving Attention to Generative VAE Models for De Novo Molecular Design

, Authors: Orion Dollar, Nisarg Joshi, David A. C. Beck, Jim Pfaendtner
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13724629.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Multi-Substituted Bicycloalkyl Boronates: An Intramolecular Coupling Approach to Alkyl Bioisosteres

, Authors: Yangyang Yang, Jet Tsien, Jonathan Hughes, Byron Peters, Rohan Merchant, Tian Qin
Version undefined posted 08 February 2021
Posted
Feb 08, 2021
10.26434/chemrxiv.13724827.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

, Authors: Zhaoxi Sun
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.13727839.v1
 
Category: Catalysis
,
Working Paper
, Title:

One-Pot Synthesis and Characterization of Biomimetic Copper(I) Complexes

, Authors: Isabelle Gerz, Chiara Negri, David Wragg, Sigurd Øien-Ødegaard, Mats Tilset, Unni Olsbye, Mohamed Amedjkouh
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.13727857.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Enzymatic β-Oxidation of the Cholesterol Side Chain in Mycobacterium Tuberculosis Bifurcates Stereospecifically at Hydration of 3-Oxo-Cholest-4,22- Dien-24-Oyl-CoA

, Authors: Tianao Yuan, Joshua Werman, Xingyu Yin, Meng Yang, Miguel Garcia-Diaz, Nicole Sampson
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.13728112.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

The Molecular Basis of Sulfosugar Selectivity in Sulfoglycolysis

, Authors: Mahima Sharma, Palika Abayakoon, Ruwan Epa, Yi Jin, James P. Lingford, Tomohiro Shimada, Masahiro Nakano, Janice Mui, Akira Ishihama, Ethan D. Goddard-Borger, Gideon J. Davies, Spencer Williams
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.12974237.v3
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Late-Stage Carbon Isotope Exchange of Aryl Nitriles through Ni-Catalyzed C–CN Bond Activation

, Authors: Sean Reilly, Yu-hong Lam, Sumei Ren, Neil Strotman
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.13724023.v2
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Outstanding Enhancement in the Axial Coordination Ability of the Highly Rigid Cofacial Cyclic Metalloporphyrin Dimer

, Authors: Ken-ichi Yamashita, Kazuhiro Furutani, Takuji Ogawa
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.13728373.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Neutral Metal-Chelating Compounds with High 64Cu Affinity for PET Imaging Applications in Alzheimer’s Disease

, Authors: Liviu M. Mirica, Yiran Huang, Truc T. Huynh, Liang Sun, Chi-Herng Hu, Wang Yung-Ching, Buck E. Rogers
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.13606049.v1
 
Category: Materials Science
,
Working Paper
, Title:

Size Isn’t Everything - Compositional Variation in Hybrid Organic-Inorganic Lead Halide Perovskites: Kinetically- versus Thermodynamically-controlled Synthesis

, Authors: Jiyu Tian, Eli Zysman-Colman, Finlay Morrison
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.13729063.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Stripping off of the Hydration Shells in the Double Layer Formation: Water Networks Matter

, Authors: Serena Rosa Alfarano, Simone Pezzotti, Christopher Stein, Zhou Lin, federico sebastiani, Sarah Funke, Katja Mauelshagen, Claudius Hoberg, Inga kolling, Chun Yu Ma, T Ockelmann, G. Schwaab, Li Fu, JB brubach, roy pascale, Martin Head-Gordon, Marie-Pierre Gaigeot, Kristina Tschulik, martina havenith
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.13721179.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Electron Inventory of the Iron-Sulfur Scaffold Complex HypCD Essential in [NiFe]-Hydrogenase Cofactor Assembly

, Authors: Sven T. Stripp, Jonathan Oltmanns, Christina S. Müller, David Ehrenberg, Ramona Schlesinger, Joachim Heberle, Lorenz Adrian, Volker Schünemann, Antonio J. Pierik, Basem Soboh
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.13736632.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Protein Conjugation with Triazolinediones: Switching from a General Tyrosine-Selective Labeling Method to a Highly Specific Tryptophan Bioconjugation Strategy

, Authors: Klaas Decoene, Kamil Unal, An Staes, Kris Gevaert, Johan M. Winne, Annemieke Madder
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.13739320.v1
 
Category: Energy
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Working Paper
, Title:

Determining Performance Limits for Non-Aqueous Redox Flow Batteries

, Authors: Zhijiang Tang, Aman Preet Kaur, Alan Pezeshki, Subrahmanyam Modekrutti, Frank Delnick, Thomas Zawodzinski, Gabriel Veith, Susan Odom
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.13739692.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Classification of Disrotatory IRC and Conrotatory Non-IRC Trajectory Motion for Cyclopropyl Radical Ring Opening

, Authors: Steven Maley, Jesse Melville, Spencer Yu, Cal Hargis, Reid Hamilton, Benjamin Grant, Matthew Teynor, Daniel Ess
Version undefined posted 09 February 2021
Posted
Feb 09, 2021
10.26434/chemrxiv.13750414.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Introduction to Machine Learning for Chemists: An Undergraduate Course Using Python Notebooks for Visualization, Data Processing, Data Analysis, and Data Modeling

, Authors: Deborah Lafuente, Brenda Cohen, Guillermo Fiorini, Agustín García, Mauro Bringas, Ezequiel Morzan, Diego Onna
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13749199.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

[89Zr]Zr(oxinate)4 Allows Direct Radiolabelling and PET Imaging of Small Extracellular Vesicles

, Authors: Azalea Khan, Francis Man, Farid Faruqu, Jana Kim, Fahad Al-Salemee, Alessia Volpe, Gilbert O. Fruhwirth, Khuloud T. Al-Jamal, Rafael T. M. de Rosales
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.12730463.v2
 
Category: Catalysis
,
Working Paper
, Title:

Reduction of O2 to H2O2 using Small Polycyclic Molecules

, Authors: Kristal Lopez, Michael Groves
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.12665468.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Computational Predictions of Metal-Macrocycle Stability Constants Require Accurate Treatments of Local Solvent and pH Effects

, Authors: Brian Gentry, Tae Hoon Choi, William Belfield, John Keith
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13765819.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

, Authors: Madushanka Manathunga, Chi Jin, Vinicius Cruzeiro, Yipu Miao, Dawei Mu, Kamesh Arumugam, Kristopher Keipert, Hasan Metin Aktulga, Kenneth M. Merz, Jr., Andreas Goetz
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13769209.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamical Cooperativity of Ligand-Residue Interactions Evaluated with the Fragment Molecular Orbital Method

, Authors: Shigenori Tanaka, Shusuke Tokutomi, Ryo Hatada,, Koji Okuwaki, Kazuki Akisawa, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, Yuji Mochizuki
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13775182.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimization

, Authors: Dakota Folmsbee, David R. Koes, Geoffrey Hutchison
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13029437.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Immobilization of Nanobodies with Vapor-Deposited Polymer Encapsulation for Robust Biosensors

, Authors: Ruolan Fan, Jiale Du, Kwang-Won Park, Eric Strieter, Trisha L. Andrew, Lin Hui Chang
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13727923.v1
 
Category: Polymer Science
,
Working Paper
, Title:

CO2-Involved and Isocyanide-based Three-component Polymerization toward Functional Heterocyclic Polymers with Self-assembly and Sensing Properties

, Authors: Dongming Liu, Bo Song, JIa Wang, Baoxi Li, Bingnan Wang, Mingzhao Li, Anjun Qin, Ben Zhong Tang
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13804841.v1
 
Category: Materials Science
,
Working Paper
, Title:

The Search for Molecular Corks Beyond Carbon Monoxide: A Quantum Mechanical Study of N-Heterocyclic Carbene Adsorption on Pd/Cu(111) and Pt/Cu(111) Single Atom Alloys

, Authors: Scott Simpson
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13812524.v1
 
Category: Catalysis
,
Working Paper
, Title:

Improved Photodegradation of Anionic Dyes Using a Complex Graphitic Carbon Nitride and Iron-Based Metal-Organic Framework Material

, Authors: Huan Doan, Hoa Thi Nguyen, Valeska Ting, Shaoliang Guan, Jean-Charles Eloi, Simon R. Hall, Xuan Nui Pham
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13813691.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Figure-of-Eight Helicene Carbon Nanohoop with Möbius Topology

, Authors: Juraj Malinčík, Sudhakar Gaikwad, Marc-Aurèle Boillat, Daniel Häussinger, Tomas Solomek
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13817498.v1
 
Category: Materials Science
,
Working Paper
, Title:

Why is Mechanical Fatigue Different from Toughness in Elastomers? The Role of Damage by Polymer Chain Scission

, Authors: Gabriel Sanoja, Xavier P. Morelle, Jean Comtet, C. Joshua Yeh, Matteo Ciccotti, Costantino Creton
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13712875.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Theoretical and Experimental Study of Electrochemical pH Control at Gold Interdigitated Microband Arrays

, Authors: Bernardo Patella, Robert Daly, Ian Seymour, Pierre Lovera, James Rohan, Rosslinda Inguanta, Alan O'Riordan, Benjamin O'sullivan
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13796252.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Guided Design, Synthesis, and Evaluation of 1-Indanone and 1,3-Indandione Derivatives as Ligands for Misfolded α-Synuclein Aggregates

, Authors: Xianwei Sun, Prasad Admane, Zbigniew A. Starosolski, Jason L Eriksen, Ananth V. Annapragada, Eric Tanifum
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13817243.v1
 
Category: Catalysis
,
Working Paper
, Title:

Thermochemical Aerobic Oxidation Catalysis in Water Proceeds via Coupled Electrochemical Half-Reactions

, Authors: Jaeyune Ryu, Daniel Bregante, William C. Howland, Ryan P. Bisbey, Corey J. Kaminsky, Yogesh Surendranath
Version undefined posted 10 February 2021
Posted
Feb 10, 2021
10.26434/chemrxiv.13830920.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Terphenyl-based Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein−Protein Interaction

, Authors: Damian Muszak, Ewa Surmiak, Jacek Plewka, Katarzyna Magiera-Mularz, Justyna Kocik, Bogdan Musielak, Dominik Sala, Radosław Kitel, Małgorzata Stec, Maciej Siedlar, Alexander Domling, Łukasz Skalniak, Tad Holak
Version undefined posted 11 February 2021
Posted
Feb 11, 2021
10.26434/chemrxiv.13849442.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-Capacity Reversible Lithium Storage in Defined Microporous Carbon Framework for All Solid-State Lithium Batteries

, Authors: Luise Bloi, Felix Hippauf, Tom Boenke, Marcus Rauche, Silvia Paasch, Konstantin Schutjajew, Jonas Pampel, Friedrich Schwotzer, Susanne Dörfler, Holger Althues, Martin Oschatz, Eike Brunner, Stefan Kaskel
Version undefined posted 11 February 2021
Posted
Feb 11, 2021
10.26434/chemrxiv.13819373.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Study of K/Ti-co-doped NaAlH4 on Thermodynamic Tailoring, Surplus Hydrogen Amount and Metal Hydride Molar Volume

, Authors: Roland Hermann Pawelke
Version undefined posted 11 February 2021
Posted
Feb 11, 2021
10.26434/chemrxiv.13857623.v1
 
Category: Catalysis
,
Working Paper
, Title:

Silica-supported PdGa Nanoparticles: Metal Synergy for Highly Active and Selective CO2-to-CH3OH Hydrogenation

, Authors: Scott Docherty, Nat Phongprueksathat, Erwin Lam, Gina Noh, Olga V. Safonova, Atsushi Urakawa, Christophe Copéret
Version undefined posted 11 February 2021
Posted
Feb 11, 2021
10.26434/chemrxiv.13580942.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites

, Authors: Benjamin Morgan
Version undefined posted 11 February 2021
Posted
Feb 11, 2021
10.26434/chemrxiv.12349703.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

, Authors: Kaihua Zhang, Ty Balduf, Marco Caricato
Version undefined posted 11 February 2021
Posted
Feb 11, 2021
10.26434/chemrxiv.13204064.v3
 
Category: Catalysis
,
Working Paper
, Title:

Computational Investigation of the Role of Active Site Heterogeneity for a Supported Organovanadium(III) Hydrogenation Catalyst

, Authors: Prajay Patel, Robert Wells, David Kaphan, Massimiliano Delferro, Rex T. Skodje, Cong Liu
Version undefined posted 11 February 2021
Posted
Feb 11, 2021
10.26434/chemrxiv.13694446.v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Artificial Neural Network (FFBP-ANN) Based Grey Relational Analysis for Modeling Dyestuff Solubility in Supercritical CO2 with Ethanol as the Co-Solvent

, Authors: FNU Srinidhi
Version undefined posted 11 February 2021
Posted
Feb 11, 2021
10.26434/chemrxiv.11973273.v4
 
Category: Catalysis
,
Working Paper
, Title:

Insights into the Mechanism and Catalysis of Peptide Thioester Synthesis by Alkylselenols Provide a New Tool for Chemical Protein Synthesis

, Authors: Florent kerdraon, Gemma Bogard, Benoît Snella, Hervé Drobecq, Muriel Pichavant, Vangelis Agouridas, Oleg Melnyk
Version undefined posted 11 February 2021
Posted
Feb 11, 2021
10.26434/chemrxiv.13856942.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Amyloid β-binding Bifunctional Chelators with Favorable Lipophilicity for 64Cu PET Imaging in Alzheimer’s Disease

, Authors: Yujue Wang, Truc T. Huynh, Hong-Jun Cho, Wang Yung-Ching, Buck E. Rogers, Liviu M. Mirica
Version undefined posted 11 February 2021
Posted
Feb 11, 2021
10.26434/chemrxiv.13606055.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Genetically-Encoded Discovery of Proteolytically Stable Bicyclic Inhibitors of Morphogen NODAL

, Authors: Jeffrey Y. K. Wong, Raja Mukherjee, Olena Bilyk, Jiayuan Miao, Vivian Triana, Mark Miskolzie, Yu-Shan Lin, Antoine Henninot, John Dwyer, Serhii Kharchenko, Anna Iampolska, Dmitriy Volochnyuk, John J. Postovit, Ratmir Derda
Version undefined posted 11 February 2021
Posted
Feb 11, 2021
10.26434/chemrxiv.13870592.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Predicting the Potential Effect of E484K Mutation on the Binding of 28 Antibodies to the Spike Protein of SARS-CoV-2 by Molecular Dynamics Simulation and Free Energy Calculation

, Authors: Leyun Wu, Cheng Peng, Zhijian Xu, weiliang zhu
Version undefined posted 11 February 2021
Posted
Feb 11, 2021
10.26434/chemrxiv.13897091.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Imputation of Missing Gas Permeability Data for Polymer Membranes using Machine Learning

, Authors: Qi Yuan, Mariagiulia Longo, Aaron Thornton, Neil B. McKeown, Bibiana Comesana-Gandara, Johannes C. Jansen, Kim Jelfs
Version undefined posted 12 February 2021
Posted
Feb 12, 2021
10.26434/chemrxiv.13124993.v2
 
Category: Catalysis
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Working Paper
, Title:

Absence of Non-Linear Effects Despite Evidence for Catalyst Aggregation

, Authors: Yannick Geiger, thierry achard, aline maisse-françois, Stephane Bellemin-Laponnaz
Version undefined posted 12 February 2021
Posted
Feb 12, 2021
10.26434/chemrxiv.13911659.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

An Ultrafast and Flexible LC-MS/MS System Paves the Way for Machine Learning Driven Sample Processing and Data Evaluation in Early Drug Discovery

, Authors: Tim Häbe, Christian Späth, Steffen Schrade, Wolfgang Jörg, Roderich Süssmuth, Daniel Bischoff, Andreas Luippold
Version undefined posted 12 February 2021
Posted
Feb 12, 2021
10.26434/chemrxiv.13917179.v1
 
Category: Materials Science
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Working Paper
, Title:

Functions of Magnetic Nanoparticles in Selective Laser Sintering (SLS) 3D Printing of Pharmaceutical Dosage Forms

, Authors: Yu Zhang, Jiaxiang Zhang, Rishi Thakkar, Amit R Pillai, Jiawei Wang, Anqi Lu, Mohammed Maniruzzaman
Version undefined posted 12 February 2021
Posted
Feb 12, 2021
10.26434/chemrxiv.13925177.v1
 
Category: Materials Science
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Working Paper
, Title:

Synthesis and Characterization of the Fluorescent Self-Assembled Structures Formed by Benzothiazolone Conjugates and Applications in Cellular Imaging

, Authors: Nidhi Gour, Vivekshinh Kshtriya, Bharti Koshti, Ankit Gangrade, Ashadul Haque, Ramesh, Singh, khashti Ballabh Joshi, Dhiraj Bhatia
Version undefined posted 12 February 2021
Posted
Feb 12, 2021
10.26434/chemrxiv.13928792.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Chemoinformatic Analysis of Psychotropic and Antihistaminic Drugs in the Light of Experimental Anti-SARS-CoV-2 Activities

, Authors: Bruno Villoutreix, Rajagopal Krishnamoorthy, Ryad Tamouza, Marion Leboyer, Philippe Beaune
Version undefined posted 12 February 2021
Posted
Feb 12, 2021
10.26434/chemrxiv.13643690.v4
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Efficient Hierarchical Models for Reactivity of Organic Layers on Semiconductor Surfaces

, Authors: Jan-Niclas Luy, Mahlet Molla, Lisa Pecher, Ralf Tonner
Version undefined posted 12 February 2021
Posted
Feb 12, 2021
10.26434/chemrxiv.13342037.v2
 
Category: Organic Chemistry
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Working Paper
, Title:

Synthesis and Configurational Assignment of Vinyl Sulfoximines and Sulfonimidamides

, Authors: Gregory Craven, Edward L. Briggs, Charlotte Zammit, Alex McDermott, Stephanie Greed, Dominic Affron, Charlotte Leinfellner, Hannah Cudmore, Ruth Tweedy, Renzo Luisi, James Bull, Alan Armstrong
Version undefined posted 15 February 2021
Posted
Feb 15, 2021
10.26434/chemrxiv.13947413.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Iron (II/III) Halide Complexes Promote the Interconversion of Nitric Oxide and S-nitrosothiols through Reversible Fe-S Interaction

, Authors: Anna Poptic, Shiyu Zhang
Version undefined posted 15 February 2021
Posted
Feb 15, 2021
10.26434/chemrxiv.13951274.v1
 
Category: Materials Science
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Working Paper
, Title:

Shear-Mediated Sol-Gel Transition of Regenerated Silk Allows the Formation of Janus-like Microgels

, Authors: Zenon Toprakcioglu, Tuomas Knowles
Version undefined posted 15 February 2021
Posted
Feb 15, 2021
10.26434/chemrxiv.13909250.v1
 
Category: Materials Science
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Working Paper
, Title:

Liquid-Phase Exfoliation of Biochars in Green Solvents and Correlation with Solvent Parameters

, Authors: Juliana Vidal, Stephanie Gallant, Evan Connors, Douglas Richards, Stephanie MacQuarrie, Francesca Kerton
Version undefined posted 15 February 2021
Posted
Feb 15, 2021
10.26434/chemrxiv.11571225.v3
 
Category: Chemical Education
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Working Paper
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Lifting the Lid on the Potentiostat: A Beginners Guide to Understanding Electrochemical Circuitry and Practical Operation

, Authors: Alex Colburn, Katharine Levey, Danny O'Hare, Julie Macpherson
Version undefined posted 15 February 2021
Posted
Feb 15, 2021
10.26434/chemrxiv.13760167.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

, Authors: Léa El Khoury, David Mobley, Dongmei Ye, Susan Rempe
Version undefined posted 15 February 2021
Posted
Feb 15, 2021
10.26434/chemrxiv.13930874.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Progress Towards a Large-Scale Synthesis of Molnupiravir (MK-4482, EIDD-2801) from Cytidine

, Authors: Grace P. Ahlqvist, Catherine P. McGeough, Chris Senanayake, Joseph D. Armstrong, Ajay Yadaw, Sarabindu Roy, Saeed Ahmad, David R. Snead, Tim Jamison
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.13809527.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Liquiritin from Glycirrhyza Glabra L (Fabaceae) - a Natural Derived Drug, as a Potential Inhibitor for SARS-CoV-2

, Authors: Akash Vanzara, Ravi Patel, Amisha Patel, Nimisha Patel, Kapil Yadav, Padamnabhi Nagar
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.13853345.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Translation of Collagen Ultrastructure to Biomaterial Fabrication for Material Independent but Highly Efficient Topographic Immunomodulation

, Authors: matthias ryma, tina tylek, julia liebscher, robin fernandez, christoph böhm, carina blum, wolfgang kastenmüller, georg gasteiger, Jürgen Groll
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.13947575.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Enzymatic RNA Production from NTPs Synthesized from Nucleosides and Trimetaphosphate

, Authors: Fabio Chizzolini, Alexandra Kent, Luiz F. M. Passalacqua, Andrej Lupták
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.13875842.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

A Benchmark of Electrostatic Methods Performance in Relative Binding Free Energy Calculations

, Authors: Yunhui Ge, David F. Hahn, David Mobley
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.13353410.v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

Assembly of Model Membrane Nanodiscs for Native Mass Spectrometry

, Authors: Marius Kostelic, Ciara K. Zak, Hiruni Jayasekera, Michael Marty
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.13954415.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Structure Revision of the Lomaiviticins

, Authors: Lee Joon Kim, Mengzhao Xue, Xin Li, Zhi Xu, Eric Paulson, Brandon Q. Mercado, Hosea Nelson, Seth Herzon
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.13956122.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Synergistic Effect of Urease and Nitrification Inhibitors in the Reduction of Ammonia Volatilization

, Authors: Asim Hussain,, Zara Jabeen, Nadia Afsheen, Hamza Rafiq, Zill e Huma, Khalil Ur Rahman, Muhammad Naeem, Abu Hazafa
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.13966805.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK

, Authors: Vinicius Cruzeiro, Madushanka Manathunga, Kenneth M. Merz, Jr., Andreas Goetz
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.13984028.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

, Authors: Eduardo Romero-Montalvo, Gino A. DiLabio
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.14024024.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Theoretical Studies on the Reactions of Aryl and Hetaryl Thioketones with Nitrilimines

, Authors: George Baffour Pipim, Ernest Opoku
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.14012888.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Screening of Hydrogen Bonding Interactions by a Single Layer Graphene

, Authors: Babu Gaire, Saranshu Singla, Ali Dhinojwala
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.14004356.v1
 
Category: Materials Science
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Working Paper
, Title:

Air-Stable and Visible-Light-Active P-Type Organic Long-Persistent-Luminescence System by Using Organic Photoredox Catalyst

, Authors: Kazuya Jinnai, Ryota Kabe, Zesen Lin, Chihaya Adachi
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.14029313.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Simple Acyclic Molecules Containing a Single Charge-Assisted O–H Group Can Recognize Anions in Acetonitrile:water Mixtures

, Authors: Rosemary Goodwin, Mitchell Blyth, Alfred Fung, Leesa Smith, Philip Norcott, Sara Tanovic, Michelle Coote, Nicholas White
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.14030342.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Differential Effects of Modified Batrachotoxins on Voltage-gated Sodium Channel Fast and Slow Inactivation

, Authors: Tim M. G. MacKenzie, Fayal Abderemane-Ali, Catherine E. Garrison, Daniel L. Minor Jr., Justin Du Bois
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.14026406.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Screening Tagged Proteins Using Tandem Affinity-Buffer Exchange Chromatography Online with Native Mass Spectrometry

, Authors: Florian Busch, Zachary VanAernum, Stella M. Lai, Venkat Gopalan, Vicki Wysocki
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.14035691.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Strongly Bound Excitons in Metal-Organic Framework MOF-5: A Many-Body Perturbation Theory Study

, Authors: Aseem Rajan Kshirsagar, Xavier Blase, Claudio Attaccalite, Roberta Poloni
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.14034917.v1
 
Category: Nanoscience
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Working Paper
, Title:

How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring

, Authors: irene casademont-reig, Raúl Guerrero-Avilés, Eloy Ramos-Cordoba, Miquel Torrent-Sucarrat, Eduard Matito
Version undefined posted 16 February 2021
Posted
Feb 16, 2021
10.26434/chemrxiv.14035919.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Unraveling the Guest-Induced Switchability in the Metal-Organic Framework DUT-13(Zn)

, Authors: Bodo Felsner, Volodymyr Bon, Jack D. Evans, Friedrich Schwotzer, Ronny Grünker, Irena Senkovska, Stefan Kaskel
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.14036558.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Changing the Game of Time Resolved X-Ray Diffraction on the Mechanochemistry Playground by Downsizing

, Authors: Giulio I. Lampronti, Adam Michalchuk, Paolo P. Mazzeo, Ana Belenguer, Jeremy K. M. Sanders, Alessia Bacchi, Franziska Emmerling
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.14034623.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Sequential Ion-Ion Reactions for Enhanced Gas-Phase Sequencing of Large Intact Proteins in a Tribrid Orbitrap Mass Spectrometer

, Authors: Jake Kline, Christopher Mullen, Kenneth Durbin, Ryan Oates, Romain Huguet, John Syka, Luca Fornelli
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.14036810.v1
 
Category: Materials Chemistry
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Working Paper
, Title:

Unravelling Defect Passivation Mechanisms in Sulfur-treated Sb2Se3

, Authors: Rajiv Ramanujam Prabhakar, Thomas Moehl, Dennis Friedrich, Marinus Kunst, Sudhanshu Shukla, Damilola Adeleye, Vinayaka H. Damle, Sebastian Siol, Wei Cui, Laxman Gouda, Jihye Suh, Yaakov R. Tischler, Roel van de Krol, David Tilley
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.14038871.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Production of High Value Amine Intermediates via Biocatalytic Cascades in Continuous Flow

, Authors: Ashley P. Mattey, grayson ford, Joan Citoler, Christopher Baldwin, James Marshall, Ryan Pamer, Matthew P. thompson, Nicholas Turner, Sebastian Cosgrove, Sabine Flitsch
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.14039141.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

DECIMER Segmentation - Automated Extraction of Chemical Structure Depictions from Scientific Literature

, Authors: Kohulan Rajan, Henning Otto brinkhaus, Maria Sorokina, Achim Zielesny, Christoph Steinbeck
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.13536950.v2
 
Category: Catalysis
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Working Paper
, Title:

CH4-to-CH3OH on Mononuclear Cu(II) Sites Supported on Al2O3: Structure of Active Sites from Electron Paramagnetic Resonance

, Authors: Jordan Meyet, Anton Ashuiev, Gina Noh, Mark Newton, Daniel Klose, Keith Searles, Alexander van Bavel, Andrew Horton, Gunnar Jeschke, Jeroen A. van Bokhoven, Christophe Copéret
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.13295879.v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

Gas-Phase Ion/Ion Chemistry for Structurally Sensitive Probes of Gaseous Protein Ion Structure: Electrostatic and Electrostatic to Covalent Cross-Linking

, Authors: Melanie Cheung See Kit, Veronica V. Carvalho, Jonah Z. Vilseck, Ian Webb
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.13171754.v2
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
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Predicting Environmental Chemical Toxicity using a New Hybrid Deep Machine Learning Method

, Authors: Sarita Limbu, Cyril Zakka, Sivanesan Dakshanamurthy
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.13726258.v2
 
Category: Nanoscience
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Working Paper
, Title:

A Method for the Growth of Uniform Silica Shells on Different Size and Morphology Upconversion Nanoparticles

, Authors: Elena Ureña-Horno, Maria Eleni Kyriazi, Antonios Kanaras
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.14039738.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition

, Authors: James Shee, Matthias Loipersberger, Diptarka Hait, Joonho Lee, Martin Head-Gordon
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.13972493.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Synchronized Reagent Delivery in Double Emulsions for Triggering Chemical Reactions and Gene Expression

, Authors: Ariane Stucki, Petra Jusková, Nicola Nuti, Steven Schmitt, Petra Dittrich
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.14039825.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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The Ras Dimer Structure

, Authors: Till Rudack, Christian Teuber, Marvin Scherlo, Jörn Güldenhaupt, Jonas Schartner, Mathias Lübben, Johann P. Klare, Klaus Gerwert, Carsten Kötting
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.14039810.v1
 
Category: Inorganic Chemistry
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Working Paper
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Materials Genes of Heterogeneous Catalysis from Clean Experiments and Artificial Intelligence

, Authors: Lucas Foppa, Luca Ghiringhelli, Frank Girgsdies, Maike Hashagen, Pierre Kube, Michael Hävecker, Spencer J. Carey, Andrey Tarasov, Peter Kraus, Frank Rosowski, Robert Schlögl, Annette Trunschke, Matthias Scheffler
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.14043740.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Myxobacterial Depsipeptide Chondramides Interrupt SARS-CoV-2 Entry by Targeting Its Broad, Cell Tropic Spike Protein: Antagonistic Prospects for Anti-COVID-19 Drug Discovery

, Authors: Rey Arturo T. Fernandez, Mark Tristan J. Quimque, Kin Israel Notarte, Joe Anthony Manzano, Delfin Yñigo H. Pilapil, Von Novi de Leon, John Jeric P. San Jose, Omar Villalobos, Allan Patrick Macabeo
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.14043641.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model

, Authors: Amin Alibakhshi, Bernd Hartke
Version undefined posted 17 February 2021
Posted
Feb 17, 2021
10.26434/chemrxiv.14043503.v1
 
Category: Materials Science
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Working Paper
, Title:

Compatible Ferroelectricity, Antiferroelectricity and Broadband Emission for a Multi-Functional 2D Organic-Inorganic Hybrid Perovskite

, Authors: Wenjuan Wei, Hongqiang Gao, Yuhui Tan, Yunzhi Tang
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14043434.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Performance of a FRET-Based Point-of-Care Immunoassay for the Quantitation of Fecal Calprotectin

, Authors: Manisha Yadav, Michael Skinner, Rukmini Reddy, Matthew Wong, Kevin Chon, Raj Srikrishnan, Ruo Huang, Edgar Ong, Kurt Bray, Valerie Day, Larry Mimms, Michael Hale
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14043821.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Investigating 3,4-Bis(3-Nitrofurazan-4-Yl)furoxan Detonation with a Rapidly Tuned Density Functional Tight Binding Model

, Authors: Rebecca Lindsey, Sorin Bastea, Nir Goldman, Laurence E. Fried
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14043839.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Pareto Optimization of Oligomer Polarizability and Dipole Moment using a Genetic Algorithm

, Authors: Danielle Hiener, Geoffrey Hutchison
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14043782.v1
 
Category: Catalysis
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Working Paper
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Standardized Stirring for Small Scale Surveys

, Authors: Isaac Omari, Mathias Paul, J Scott McIndoe
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.13289354.v2
 
Category: Materials Science
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Working Paper
, Title:

A Revised Relationship Between Fracture Toughness and Y2O3 Content in Modern Dental Zirconias

, Authors: Renan Belli, Katrin Hurle, Jana Schürrlein, Anselm Petschelt, Katharina Werbach, Herwig Peterlik, Torsten Rabe, Björn Mieller, Ulrich LOHBAUER
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14044205.v1
 
Category: Physical Chemistry
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Working Paper
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Highly Sensitive Optical Sensor for Selective Detection of Fluoride Level in Drinking Water: Methodology to Fabrication of Prototype Device

, Authors: Arka Chatterjee, Nivedita Pan, Tuhin Kumar Maji, Sheik Saleem Pasha, Soumendra Singh, Saleh A. Ahmed, Jalal T. Al-Thakafy, Samir Kumar Pal
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14034605.v1
 
Category: Catalysis
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Working Paper
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Rational Engineering of a Carboxylesterase for the Synthesis of Polyesters for Biomedical Applications

, Authors: Beatriz Almeida, Pedro Figueiredo, Daniel F.A.R. Dourado, Stephanie Paul, Derek J. Quinn, Thomas S. Moody, Andreia F. Sousa, Armando J.D. Silvestre, Alexandra Carvalho
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14045915.v1
 
Category: Materials Science
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Working Paper
, Title:

Heavy-Atom Effect Promotes Multi-Resonance Thermally Activated Delayed Fluorescence

, Authors: Tao Hua, Lisi Zhan, Nengquan Li, Zhongyan Huang, Xiaosong Cao, Zhengqi Xiao, Shaolong Gong, Changjiang Zhou, Cheng Zhong, Chuluo Yang
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14046296.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Large Scale Profiling of SARS-CoV-2-Infected Patients Identified Potential Therapeutic Host Targets and Drug Candidates for COVID-19

, Authors: Sidharth Jain, Samantha Rego, Sivanesan Dakshanamurthy
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.13660982.v3
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Wide Bite Angle Disphosphine Ligands in Thermally Activated Delayed Fluorescent Copper(I) Complexes: Impact on the Performance of Electroluminescence Applications

, Authors: Chenfei Li, Campbell Mackenzie, Said Said, Amlan Pal, Mohammad Haghighatbin, Azin Babaei, Michele Sessolo, David Cordes, Alexandra Slawin, Paul Kamer, Henk Bolink, Conor Hogan, Eli Zysman-Colman
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14046449.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

CuH-Catalyzed Regio- and Enantioselective Hydrocarboxylation of Allenes: Towards Carboxylic Acids with Acyclic Quaternary Centers

, Authors: Sheng Feng, Stephen L. Buchwald
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14046845.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Benchmarking of Density Functionals for Z-Azoarene Half-Lives via Automated Transition State Search

, Authors: Daniel Adrion, Danil Kaliakin, Patrick Neal, Steven Lopez
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14046890.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Rational Design and Synthesis of Novel Dual Protacs for Simultaneous Degradation of EGFR and PARP

, Authors: Mengzhu Zheng, Junfeng Huo, Xiaoxia Gu, Canrong Wu, Qingzhe Zhang, Wang Wang, Yang Liu, Yu Liu, Xuechen Zhou, Lixia Chen, Yirong Zhou, Hua Li
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14046857.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
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The Role of Hydrogen Bonding in the Dehydration of Bioalcohols in Hydrophobic Pervaporation Membranes

, Authors: Rafael M. Madero-Castro, Sofía Calero, A. Ozgur Yazaydin
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14049719.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Passive Permeate-Side-Heated Solar Thermal Membrane Distillation: Extracting Potable Water from Seawater, Surface Water, and Municipal Wastewater at High Single-Stage Solar Efficiencies

, Authors: Rahamat Ullah Tanvir, Shahin Ahmed Sujon, Peng Yi
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14047214.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Direct Carbon Isotope Exchange of Pharmaceuticals via Reversible Decyanation

, Authors: Minghao Feng, Joao De Oliveira, Antoine Sallustrau, Gianluca Destro, Pierre Thuéry, Sebastien Roy, Thibault Cantat, Charles S. Elmore, Jörg Blankenstein, Frédéric Taran, Davide Audisio
Version undefined posted 18 February 2021
Posted
Feb 18, 2021
10.26434/chemrxiv.14049896.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

The Permeation Mechanism of Cisplatin through a Dioleoylphosphocholine Bilayer

, Authors: Lorena Ruano, Gustavo Cárdenas, Juan Jose Nogueira
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.12917957.v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

A Pipeline for Making 31P NMR Accessible for Small- and Large-Scale Lipidomics Studies

, Authors: Samuel Furse, Huw Williams, Adam Watkins, Samuel Virtue, Antonio Vidal-Puig, Marika Charalambous, Albert Koulman
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.14053976.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Reevaluating the Solution Photophysics of Tetraphenylethylene at the Origin of their Aggregation-Induced Emission Properties

, Authors: jean rouillon, Cyrille Monnereau, Chantal Andraud
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.14053904.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Spherical Neutralizing Aptamer Inhibits SARS-CoV-2 Infection

, Authors: Miao Sun, Siwen Liu, Ting Song, Fude Chen, Jialu Zhang, Jiaao Huang, Shuang Wan, Yao Lu, Honglin Chen, Weihong Tan, Yanling Song, Chaoyong Yang
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.14054153.v1
 
Category: Biological and Medicinal Chemistry
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SARS-CoV-2 Mutations in Brazil: From Genomics to Clinical Conditions

, Authors: Luis Timmers, Julia Peixoto, Rodrigo Ducati, Jose Fernando Bachega, Leandro Mattos Pereira, Rafael Andrade Caceres, Fernanda Majolo, Guilherme Liberato Da Silva, Debora Bublitz Anton, Marcia Inês Goettert, Odir Antônio Dellagostin, Joao Henriques, Leder Xavier, Stefan Laufer
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.14045783.v1
 
Category: Theoretical and Computational Chemistry
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LigTMap: Ligand and Structure-Based Target Identification and Activity Prediction for Small Molecular Compounds

, Authors: Faraz Shaikh, Hio Kuan Tai, Nirali Desai, Shirley Siu
Version undefined posted 19 February 2021
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Feb 19, 2021
10.26434/chemrxiv.12923474.v2
 
Category: Inorganic Chemistry
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Co-crystals of Praziquantel: Discovery by Network-Based Link Prediction

, Authors: Jan-Joris Devogelaer, Maxime D. Charpentier, Arnoud Tijink, Valérie Dupray, Gérard Coquerel, Karen Johnston, Hugo Meekes, Paul Tinnemans, Elias Vlieg, Joop H. ter Horst, Rene de Gelder
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.13562795.v2
 
Category: Physical Chemistry
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Working Paper
, Title:

Intrinsically Polar Piezoelectric Self-Assembled Oligopeptide Monolayers

, Authors: Christopher Petroff, Giuseppe Cassone, Jiří Šponer, Geoffrey Hutchison
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.13151069.v1
 
Category: Organic Chemistry
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Working Paper
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Unified Synthesis of Polycyclic Alkaloids via Complementary Carbonyl Activation

, Authors: Guoli He, Benjamin List, Mathias Christmann
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.14054558.v1
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
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Spatial and Temporal Distributions of Polycyclic Aromatic Hydrocarbons in Sediments from the Canadian Arctic Archipelago

, Authors: Anne Corminboeuf, Jean-Carlos Montero-Serrano, Richard St-Louis
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.14055398.v1
 
Category: Catalysis
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Unlocking Iminium Catalysis in Artificial Enzymes to Create a Friedel-Crafts Alkylase

, Authors: Reuben B. Leveson-Gower, Zhi Zhou, Ivana Drienovská, Gerard Roelfes
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.14054807.v1
 
Category: Catalysis
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N-Ammonium Ylide Mediators for Selective Electrochemical C–H Oxidation

, Authors: Masato Saito, Yu Kawamata, Michael Meanwell, Rafael Navratil, Debora Chiodi, Ethan Carlson, Pengfei Hu, Longrui Chen, Sagar Udyavara, Cian Kingston, Mayank Tanwar, Sameer Tyagi, Bruce Mckillican, Moses Gichinga, Michael A. Schmidt, Martin Eastgate, Max Lamberto, Chi He, Tianhua Tang, Christian A. Malapit, Matthew S. Sigman, Shelley D. Minteer, Matthew Neurock, Phil Baran
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.14054783.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Hot Carrier Transfer in graphene/PtSe2 Heterostructure Tuned by Built-in Electric Field

, Authors: Qiushi Ma, Wenjie Zhang, Chunwei Wang, Ruihua Pu, Cheng-Wei Ju, Xian Lin, Zeyu Zhang, Weimin Liu, Ruxin Li
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.14058380.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Iron-Catalyzed Halogen Exchange of Trifluoromethyl Arenes

, Authors: Andreas Dorian, Emily Landgreen, Hayley Petras, James Shepherd, Florence Williams
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.14058332.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Total Synthesis, Isolation, Surfactant Properties, and Biological Evaluation of Ananatosides and Related Macrodilactone-Containing Rhamnolipids

, Authors: Maude Cloutier, Marie-Joëlle Prévost, Serge Lavoie, Thomas Feroldi, Marianne Piochon, Marie-Christine Groleau, Jean Legault, Sandra Villaume, Jérôme Crouzet, Stéphan Dorey, Mayri Alejandra Dìaz De Rienzo, Eric Déziel, Charles Gauthier
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.14058269.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Role of Host-Guest Interaction in Understanding Polymerisation in Metal Organic Frameworks

, Authors: Dinga Wonanke, Poppy Bennett, Lewis Caldwell, Mathew Addicoat
Version undefined posted 19 February 2021
Posted
Feb 19, 2021
10.26434/chemrxiv.14058152.v1
 
Category: Physical Chemistry
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Working Paper
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Boosting Self-interaction of Molecular Vibrations under Ultra-strong Coupling Condition

, Authors: Akhila Kadyan, Anil Shaji, Jino George
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.14060636.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Ab Initio Calculations of Dissociation Energy of Water Molecule on Near-Term Quantum Devices Using the Pennylane Interface to Quantum Hardware

, Authors: Ben Geoffrey A S
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.14060948.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Synergic Topological- and Size-Control on Phosphazane Chemistry: First Unfolded Hybrid Tetrameric Macrocycle

, Authors: Ying Sim, felix leon, Rakesh Ganguly, jesus diaz, Jack K. Clegg, Felipe Garcia
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.14060936.v1
 
Category: Analytical Chemistry
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Working Paper
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Chemical Space Mapping for Multicomponent Gas Mixtures

, Authors: Airat Kotliar-Shapirov, Fedor S. Fedorov, Henni Ouerdane, Stanislav Evlashin, Albert G. Nasibulin, Keith J. Stevenson
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.14061047.v1
 
Category: Analytical Chemistry
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Working Paper
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Combined Metabolic and Chemical (CoMetChem) Labeling Using Stable Isotopes – a Strategy to Reveal Site-Specific Histone Acetylation and Deacetylation Rates by LC-MS

, Authors: Alienke van Pijkeren, Jörn Dietze, Alejandro Sánchez Brotons, Tim Lijster, Andrei Barcaru, Anna-Sophia Egger, Madlen Hotze, Frank J. Dekker, Peter Horvatovich, Barbro Melgert, Mathias Ziegler, Kathrin Thedieck, Ines Heiland, Rainer Bischoff, Marcel Kwiatkowski
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.13726843.v2
 
Category: Materials Science
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Working Paper
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Attaching Strong Auxiliary Acceptor onto B-N-Containing Multiple Resonance Framework and Achieving Highly Efficient Electroluminescence with Ultrahigh Color Purity

, Authors: Chenglong Li, Yue Wang, Yincai Xu, Zhiqaing Li, Jiaxuan Wang, Jianan Xue, Qingyang Wang, Xinliang Cai
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.14050712.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Limited Hydrolysis of Polysialic Acid by Human Neuraminidase Enzymes

, Authors: Carmanah D. Hunter, Christopher Cairo
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.14065025.v1
 
Category: Agriculture and Food Chemistry
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Rapid and Accurate Discrimination Between Pure and Adulterated Commercial Indian Honey Brands Using FTIR Spectroscopy and Principal Component Analysis

, Authors: Bipin Singh, Sanmitra Barman
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.14068094.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Identification of Bioisosteric Scaffolds using Scaffold Keys

, Authors: Peter Ertl
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.13525457.v2
 
Category: Catalysis
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Working Paper
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Mixed Metal-Antimony Oxide Nanocomposites: Low pH Water Oxidation Electrocatalysts with Outstanding Durability at Ambient and Elevated Temperatures

, Authors: Luke Sibimol, Manjunath Chatti, Asha Yadav, Brittany Kerr, Jiban Kangsabanik, Tim Williams, Pavel V. Cherepanov, Akshat Tanksale, Bernt Johannessen, Douglas Macfarlane, Rosalie K. Hocking, Aftab Alam, Aswani Yella, Alexandr Simonov
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.13602764.v2
 
Category: Biological and Medicinal Chemistry
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Gausemycins A,B – Cyclic Lipoglycopeptides from Streptomyces Sp.

, Authors: Anton Tyurin, Vera Alferova, Alexander Paramonov, Maxim Shuvalov, Gulnara Kudryakova, Eugene Rogozhin, Alexander Zherebker, Vladimir Brylev, Alexey Chistov, Anna Baranova, Mikhail Biryukov, Igor Ivanov, Igor Prokhorenko, Natalia Grammatikova, Tatyana Kravchenko, Elena Isakova, Elena Mirchink, Elena Gladkikh, Elena Svirshchevskaya, Andrey Mardanov, Aleksey Beletsky, Milita Kocharovskaya, Valeriya Kulyaeva, Alexander Shashkov, Dmitry Tsvetkov, Nikolay Nifantiev, Alexander Apt, Konstantin Majorov, Svetlana Efimova, Nikolai Ravin, Evgeny Nikolaev, Olga Ostroumova, Genrikh Katrukha, Olda Lapchinskaya, Olga Dontsova, Stanislav Terekhov, Ilya Osterman, Zakhar Shenkarev, Vladimir Korshun
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.13012814.v2
 
Category: Physical Chemistry
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Working Paper
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Ion Pairing and Dielectric Decrement in Glycosaminoglycan Brushes

, Authors: James Sterling, Wenjuan Jiang, Wesley M. Botello-Smith, Yun L. Luo
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.13501698.v3
 
Category: Organic Chemistry
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Working Paper
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Assembly and Application of a Low Budget Photo Reactor

, Authors: Olov Wallner, Kirill Mamonov, Florian Ortis, Dana Michel, Maurice Michel
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.14061680.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis

, Authors: Michael Craig, Max Garcia-Melchor
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.14061965.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Direct Aromatic 18F-Labeling of Highly Reactive Tetrazines for Pretargeted Bioorthogonal PET Imaging

, Authors: Rocio Garcia-Vazquez, Umberto Maria Battisti, Jesper Tranekjær Jørgensen, Vladimir Shalgunov, Lars Hvass, Daniel L. Stares, Ida Nymann Petersen, François Crestey, Andreas Löffler, Dennis Svatunek, Jesper Langgaard Kristensen, Hannes Mikula, Andreas Kjaer, Matthias Herth
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.14068712.v1
 
Category: Polymer Science
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Working Paper
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On-Demand Transformation of Carbon Dioxide into Polymers Enabled by Comb Shaped Metallic Oligomer Catalyst

, Authors: Han Cao, Ruoyu Zhang, zhou zhou, Shunjie Liu, Youhua Tao, Fosong Wang, Xianhong Wang
Version undefined posted 22 February 2021
Posted
Feb 22, 2021
10.26434/chemrxiv.14068763.v1
 
Category: Analytical Chemistry
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Working Paper
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NMR for Mixture Analysis: Concentration Ordered Spectroscopy

, Authors: Bin Yuan, Zhiming Zhou, Bin Jiang, Ghulam Mustafa Kamal, Xu Zhang, Conggang Li, Xin Zhou, Maili Liu
Version undefined posted 23 February 2021
Posted
Feb 23, 2021
10.26434/chemrxiv.14069666.v1
 
Category: Biological and Medicinal Chemistry
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Polysulfates Block SARS-CoV-2 Uptake via Electrostatic Interactions

, Authors: Chuanxiong Nie, Paria Pouyan, Daniel Lauster, Jakob Trimpert, Yannic Kerkhoff, Gergo Peter Szekeres, Matthias Wallert, Stephan Block, Anil Kumar Sahoo, Jens Dernedde, Kevin Pagel, Benedikt B. Kaufer, Roland R. Netz, Matthias Ballauff, Rainer Haag
Version undefined posted 23 February 2021
Posted
Feb 23, 2021
10.26434/chemrxiv.14074070.v1
 
Category: Biological and Medicinal Chemistry
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The Structure-Based Design of SARS-CoV-2 Nsp14 Methyltransferase Ligands Yields Nanomolar Inhibitors

, Authors: Tomáš Otava, Michal Šála, Fengling Li, Jindřich Fanfrlík, Kanchan Devkota, Paknoosh Pakarian, Pavel Hobza, Masoud Vedadi, Evzen Boura, Radim Nencka
Version undefined posted 23 February 2021
Posted
Feb 23, 2021
10.26434/chemrxiv.14075408.v1
 
Category: Materials Chemistry
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Working Paper
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Melt-Quenched Porous Organic Cage Glasses

, Authors: Michael C. Brand, Francesca Greenwell, Rob Clowes, Benjamin Egleston, Aiting Kai, Andrew I. Cooper, Thomas Bennett, Rebecca L. Greenaway
Version undefined posted 23 February 2021
Posted
Feb 23, 2021
10.26434/chemrxiv.14076884.v1
 
Category: Physical Chemistry
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Working Paper
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Phospholipids in motion: High Resolution 31P NMR Field Cycling Studies

, Authors: Mary Roberts, Jingfei Cai, V.N. Sivanandam, Hanif M. Khan, Nathalie Reuter, Anne Gershenson, Alfred G. Redfield
Version undefined posted 23 February 2021
Posted
Feb 23, 2021
10.26434/chemrxiv.13954526.v2
 
Category: Materials Chemistry
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Working Paper
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Analysis on Electrolytic Behavior of Aluminium Dodecaboride/Alumina (AlB12/Al2O3) Composite Ceramic Powder

, Authors: Chao Wang, Berkley Yiu, Mengge Dong, Xiaozhou Cao, Xiangxin Xue
Version undefined posted 23 February 2021
Posted
Feb 23, 2021
10.26434/chemrxiv.14068907.v1
 
Category: Organic Chemistry
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Working Paper
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Preparation and Synthetic Applicability of Novel Imidazole-Containing Cyclic Iodonium Salts

, Authors: Antonkin Nikita, Yulia Vlasenko, Akira Yoshimura, Vladimir Smirnov, Tatyana Borodina, Viktor Zhdankin, Mekhman Yusubov, Alexandr Shafir, Pavel Postnikov
Version undefined posted 23 February 2021
Posted
Feb 23, 2021
10.26434/chemrxiv.14077565.v1
 
Category: Analytical Chemistry
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Working Paper
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Nontargeted Mass Spectrometry of Dried Blood Spots for Interrogation of the Human Circulating Metabolome

, Authors: Casey Ward, Shriram Nallamshetty, Jeramie D. Wartrous, Eowyn Acres, Tao Long, Ian T Mathews, Sonia Sharma, Susan Cheng, Farhad Imam, Mohit Jain
Version undefined posted 23 February 2021
Posted
Feb 23, 2021
10.26434/chemrxiv.14080028.v1
 
Category: Materials Chemistry
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Working Paper
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Azulenoisoindigo: A Building Block for π-Functional Materials with Reversible Redox Behavior and Proton Responsiveness

, Authors: Bin Hou, Jing Li, Xiaodi Yang, Jianwei Zhang, Hanshen Xin, Congwu Ge, Xike Gao
Version undefined posted 23 February 2021
Posted
Feb 23, 2021
10.26434/chemrxiv.14092937.v1
 
Category: Theoretical and Computational Chemistry
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General QSPR Protocol for Atomic/Inter-atomic Properties Predictions: Fragments based Graph Convolutional Neural Network (F-GCN)

, Authors: Peng Gao, Jie Zhang, Hongbo Qiu, Shuaifei Zhao
Version undefined posted 23 February 2021
Posted
Feb 23, 2021
10.26434/chemrxiv.14094903.v1
 
Category: Catalysis
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Working Paper
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Curse or Blessing? Influence of Impurities on Cross-Coupling— Guideline for Elucidating Catalysts

, Authors: Zoltán Novák, Réka Adamik, János T. Csenki, Ferenc Béke, Regina Gavaldik, Bálint Varga, Bálint Nagy, Zoltán May, János Daru, Zsombor Gonda, Gergely L. Tolnai
Version undefined posted 23 February 2021
Posted
Feb 23, 2021
10.26434/chemrxiv.14071247.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

, Authors: Maria Korshunova, Niles Huang, Stephen Capuzzi, Dmytro S. Radchenko, Olena Savych, Yuriy S. Moroz, Carrow Wells, Timothy M. Willson, Alexander Tropsha, Olexandr Isayev
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14045072.v1
 
Category: Materials Science
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Working Paper
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Temperature Dependent Anomalous Mn2+ Emission and Excited State Dynamics in Mn2+-Doped MAPbCl3-xBrx Nanocrystals

, Authors: Bhushan Kore, Shyamashis Das, D. D. Sarma
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14095931.v1
 
Category: Physical Chemistry
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Working Paper
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Parasitic Behavior in Competing Chemically Fueled Reaction Cycles

, Authors: Patrick Schwarz, Sudarshana Laha, Jacqueline Janssen, Tabea Huss, Job Boekhoven, Christoph Weber
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14095951.v1
 
Category: Organic Chemistry
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Working Paper
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Synthesis of Ferrocenesulfonyl Chloride, Key Intermediate Toward Ferrocenesulfonamides

, Authors: William Erb, Min Wen, Thierry Roisnel, Florence Mongin
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14074058.v1
 
Category: Theoretical and Computational Chemistry
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Non-reductive Homolytic Scission of Endoperoxide Bond for Activation of Artemisinin: The Bi-radical Perspectives

, Authors: Shikha Sharma, Md. Ehesan Ali
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14096065.v1
 
Category: Physical Chemistry
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Working Paper
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Bethe-Salpeter Study of the Optical Absorption of trans and cis Azobenzene-Functionalized Metal-Organic Frameworks using Molecular and Periodic Models

, Authors: Aseem Rajan Kshirsagar, Claudio Attaccalite, Xavier Blase, Jing Li, Roberta Poloni
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14043881.v1
 
Category: Energy
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Theoretical Study on Proton Diffusivity in Y-Doped BaZrO3 with Realistic Dopant Configurations

, Authors: Takeo Fujii, Kazuaki Toyoura, Tetsuya Uda, Shusuke Kasamatsu
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.13193858.v4
 
Category: Agriculture and Food Chemistry
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Exploration of Steam Explosion Treatment for the Recovery of Phenolic Compounds

, Authors: Thomas Berchem, Quentin Schmetz, Thibaut Istasse, Nicolas Jacquet, Eric Haubruge, Aurore Richel
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14095639.v1
 
Category: Energy
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Working Paper
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Coupled Anharmonic Thermochemistry from Stratified Monte-Carlo Integration

, Authors: Gabriel Rath, Wassja Kopp, Kai Leonhard
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14095609.v1
 
Category: Organic Chemistry
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Working Paper
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Experimental and Computational Evidence of non-MEP Pathways in the Fragmentation and Rearrangement of Bicyclo[3.3.1] heptane Diazonium Ions

, Authors: Bastian Wulff, Patrick Sakrausky, Katrin Adamczyk, Nils Huse, Julia Rehbein
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14095649.v1
 
Category: Materials Chemistry
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Working Paper
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Microscopic Insights into Charge Formation and Energetics in N-Doped Organic Semiconductors

, Authors: Chuanding Dong, Stefan Schumacher
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14095891.v1
 
Category: Materials Science
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Working Paper
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Probing Ionomer Interactions with Electrocatalyst Particles in Solution

, Authors: Sarah A. Berlinger, Bryan D. McCloskey, Adam Z. Weber
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14096990.v1
 
Category: Inorganic Chemistry
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Working Paper
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Tuning the Spin-Crossover Properties of the [(Cp1-R)2Mn] Metallocenes

, Authors: Florian Matz, Jordi Cirera
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14098652.v1
 
Category: Organic Chemistry
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Working Paper
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Automated Fast-Flow Synthesis of Peptide Nucleic Acid Conjugates

, Authors: Chengxi Li, Alexander J. Callahan, Kruttika-Suhas Phadke, Bryan Bellaire, Charlotte E. Farquhar, Genwei Zhang, Carly K. Schissel, Alexander J. Mijalis, Nina Hartrampf, Andrei Loas, David E. Verhoeven, Bradley Pentelute
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14099042.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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2D-Map of Intermolecular Interactions in Organic Chemistry Reveals Underrepresented Area of Research

, Authors: Hao Su, Xuepeng Zhang, Guoqing Zhang
Version undefined posted 24 February 2021
Posted
Feb 24, 2021
10.26434/chemrxiv.14101487.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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TMtopo Dataset — Quantum Geometries and Density Topology for 1.1k Transition Metal Complexes

, Authors: Filipe Teixeira, Edgar Silva-Santos, M. Natália D. S. Cordeiro
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.14083196.v1
 
Category: Theoretical and Computational Chemistry
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Unraveling the Effect of Defects, Domain Size, and Chemical Doping on Photophysics and Charge Transport in Covalent Organic Frameworks

, Authors: Raja Ghosh, Francesco Paesani
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.14101535.v1
 
Category: Catalysis
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Working Paper
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Barium Oxide Encapsulating Cobalt Nanoparticles Supported on Magnesium Oxide: Active Non-noble Metal Catalyst for Ammonia Synthesis under Mild Reaction Condition

, Authors: Katsutoshi Sato, Shin-ichiro Miyahara, Kotoko Tsujimaru, Yuichiro Wada, Takaaki Toriyama, Tomokazu Yamamoto, Syo Matsumura, Koji Inazu, Hirono Mohri, Takeshi Iwasa, Tetsuya Taketsugu, Katsutoshi Nagaoka
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.14101949.v1
 
Category: Inorganic Chemistry
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Working Paper
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Nanostructured Si-C Composites As High-Capacity Anode Material For All-Solid-State Lithium-Ion Batteries

, Authors: Stephanie Poetke, Felix Hippauf, Anne Baasner, Susanne Dörfler, Holger Althues, Stefan Kaskel
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.14096049.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Computational Estimation of Potential Inhibitors from the Known Drugs against the Main Protease of SARS-CoV-2

, Authors: Nguyen Minh Tam, Pham Minh Quan, Nguyen Xuan Ha, Pham Cam Nam, Huong Thi Thu Phung
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.14102675.v1
 
Category: Catalysis
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Working Paper
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Spectroscopic Signature and Structure of Active Sites in Ziegler-Natta Polymerization Catalysts revealed by Electron Paramagnetic Resonance

, Authors: Anton Ashuiev, Matthieu Humbert, David Gajan, Sebastien Norsic, Jan Blahut, Keith Searles, Daniel Klose, Anne Lesage, Guido Pintacuda, Jean Raynaud, Vincent Monteil, Christophe Copéret, Gunnar Jeschke
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.12854777.v3
 
Category: Catalysis
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Working Paper
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Origin and Control of Chemoselectivity in Cytochrome c-Catalyzed Carbene Transfer into Si–H and N–H bonds

, Authors: Marc Garcia-Borràs, S. B. Jennifer Kan, Russell D. Lewis, Allison Tang, Gonzalo Jiménez-Osés, Frances H. Arnold, Kendall N. Houk
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.14102363.v1
 
Category: Organic Chemistry
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Working Paper
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Facile and Scalable Methodology for the Pyrrolo[2,1-f][1,2,4]triazine of Remdesivir

, Authors: Sarabindu Roy, Ajay Yadaw, Subho Roy, Gopal Sirasani, Joseph D. Armstrong, B. Frank Gupton, Chris Senanayake, David Snead
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.14109650.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Transferable Multi-level Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multi-task Learning

, Authors: Ziteng Liu, Liqiang Lin, Qingqing Jia, Zheng Cheng, Yanyan Jiang, Yanwen Guo, Jing Ma
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.12588170.v2
 
Category: Inorganic Chemistry
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Working Paper
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HDX-MS Combining Molecular Dynamics Simulation Reveals Structural Basis of Transcriptional Coactivator PC4 Binding to a Platinum Crosslinked Double-Stranded DNA

, Authors: Yuanyuan Wang, Zhifeng Du, Lifang Chen, Yao Zhao, Wei Zheng, Juan Qiao, Kui Wu, Hui Zhang, Qun Luo, Li Qi, Xin Zhang, Fuyi Wang
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.14101760.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Transthyretin Tetramer Kinetic Stabilizers That Are Capable of Inhibiting the Retinol-Dependent Retinol Binding Protein 4-Transthyretin Interaction

, Authors: Christopher L. Cioffi, Arun Raja, Parthasarathy Muthuraman, Aravindan Jayaraman, Srinivasan Jayakumar, Andras Varadi, Boglarka Racz, Konstantin Petrukhin
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.14102813.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A Comparative Life Cycle Assessment of Different Production Processes for Waterborne Polyurethane Dispersions

, Authors: Valentin Klug, Josef-Peter Schöggl, Doris Dallinger, Clemens Stueckler, Andreas Steiner, Anton Arzt, C. Oliver Kappe, Rupert J. Baumgartner
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.14102312.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dioxygen Activation Kinetics over Distinct Cu Site Types in Cu-CHA Zeolites

, Authors: Daniel Bregante, Laura Wilcox, Changming Liu, Christopher Paolucci, Rajamani Gounder, David Flaherty
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.14103515.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Selective Ring Opening Allene Metathesis: Polymerization or Ruthenium Vinylidene Formation

, Authors: William Neary, Yunyan Sun, Jeffrey S. Moore
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.14109950.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

High-Throughput Electron Diffraction Reveals a Hidden Novel Metal-Organic Framework for Electrocatalysis

, Authors: Meng Ge, Yanzhi Wang, Francesco Carraro, Weibin Liang, Morteza Roostaeinia, Samira Siahrostami, Davide M. Proserpio, Christian Doonan, paolo falcaro, Haoquan Zheng, Xiaodong Zou, Zhehao Huang
Version undefined posted 25 February 2021
Posted
Feb 25, 2021
10.26434/chemrxiv.13725817.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computer-Aided Drug Designing of Ocimum Basilicum Compounds as Therapeutic Agents Against RdRp of SARS-CoV2

, Authors: Mehwish Shafiq, Rashid Saif, Laraib Ali, Tuba Ahmad, Anood Sohail
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14069480.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Method for the Accurate Quantification of Gas Streams by On-Line Mass Spectrometry

, Authors: Edwing Velasco, Luz Marina Ballesteros Rueda, Víctor Gabriel Baldovino Medrano
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14071451.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Anion Specific Effects Drive the Formation of Li-Salt Based Aqueous Biphasic Systems

, Authors: Nicolas Dubouis, Arthur France-Lanord, Amandine Brige, Mathieu Salanne, Alexis Grimaud
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14113700.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Sunflower-like Fluorescent Self-Assembled Morphologies Formed by Pyridothiazole Based Aggregation Induced Emission (AIE) Dye and Its Cell Imaging Applications

, Authors: Vivekshinh Kshtriya, Bharti Koshti, Ashadul Haque, Ankit Gangrade, Ramesh, Singh, khashti Ballabh Joshi, Sujoy Bandyopadhyay, Dhiraj Bhatia, Nidhi Gour
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14114210.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring Chemical Reaction Space With Reaction Difference Fingerprints and Parametric t-SNE

, Authors: Mikhail Andronov, Maxim Fedorov, Sergey Sosnin
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.13929320.v2
 
Category: Materials Science
,
Working Paper
, Title:

Etching and Polymerization Reactions of Alkoxythiophenes in HKUST-1: Choosing Between Filled and Core-Shell MOF/Polymer Composite Structures

, Authors: William James, Colette M. Sullivan, Nicholas Marshall
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.13968620.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Transmembrane Anion Transport Promoted by Thioamides

, Authors: Robert Pomorski, María García-Valverde, roberto quesada, Michał J. Chmielewski
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14077220.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis of Single-Handed Helical Spiro-Conjugated Ladder Polymers through Quantitative and Chemoselective Cyclizations

, Authors: Wei Zheng, Tomoyuki Ikai, Eiji Yashima
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14120771.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/molecular Mechanical Simulations of Chemical Reactions in Solution

, Authors: Jinzhe Zeng, Timothy J Giese, Şölen Ekesan, Darrin M. York
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14120447.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Balancing Self-Healing and Shape Stability in Dynamic Covalent Photoresins for Stereolithography 3D Printing

, Authors: Alejandra Durand-Silva, Karen Cortés-Guzmán, Rebecca Johnson, Sachini Perera, Ron Smaldone
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14120255.v1
 
Category: Catalysis
,
Working Paper
, Title:

Multi-Catalytic Approach to One-Pot Stereoselective Synthesis of Secondary Benzylic Alcohols

, Authors: Alessandra Casnati, Dawid Lichosyt, Bruno Lainer, Lukas Veth, Pawel Dydio
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14115551.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dielectric Screening Modulates Semicondcutor Nanoplatelet Excitons

, Authors: Ashley Shin, Azmain A. Hossain, Stephanie M. Tenney, Xuanheng Tan, Lauren A. Tan, Jonathan Foley, Timothy L. Atallah, Justin Caram
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14110409.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Operando Monitoring the Insulator-Metal Transition of LiCoO2

, Authors: Eibar Flores, Nataliia Mozhzhukhina, Ulrich Aschauer, Erik Berg
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14113109.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cation Dynamics and Structural Stabilization in Formamidinium Lead Iodide Perovskites

, Authors: Kacper Druzbicki, Rasmus Laven, Jeff Armstrong, Lorenzo Malavasi, Felix Fernandez-Alonso, Maths Karlsson
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14113427.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Thiol-methylsulfone-based Hydrogels for Cell Encapsulation: Reactivity Optimization of Aryl-methylsulfone Substrate for Fine-tunable Gelation Rate and Improved Stability

, Authors: Julieta Paez, Adrián de Miguel-Jiménez, Rocío Valbuena-Mendoza, Aditi Rathore, Minye Jin, Alisa Gläser, Samuel Pearson, Aranzazu del Campo
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14115404.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Learning Combined with IAST to Screen Thermodynamically Feasible MOFs for Adsorption-Based Separation of Multiple Binary Mixtures

, Authors: Ryther Anderson, Diego Gómez-Gualdrón
Version undefined posted 26 February 2021
Posted
Feb 26, 2021
10.26434/chemrxiv.14122901.v1
 
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