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Theoretical and Computational Chemistry

Working Paper

Principal Interacting Spin Orbital: Understanding the Fragment Interactions in Open-Shell Systems

Fu Kit Sheong, Jing-Xuan Zhang, Zhenyang Lin

Posted

Jan 02, 2020

10.26434/chemrxiv.11475405.v1

Biological and Medicinal Chemistry

Working Paper

Thermodynamic Insights of Base Flipping in TNA Duplex: Force Fields, Salt Concentrations, and Free Energy Simulation Methods

Zhaoxi Sun, John Z. H. Zhang

Posted

Jan 02, 2020

10.26434/chemrxiv.11483178.v1

Catalysis

Working Paper

Synthesis and Electrocatalytic HER Studies of Carbene-Ligated Cu3-xP Nanocrystals

Bryce A. Tappan, Keying Chen, Haipeng Lu, Shaama Mallikarjun Sharada, Richard Brutchey

Posted

Jan 02, 2020

10.26434/chemrxiv.11492844.v1

Physical Chemistry

Working Paper

The Role of Hydrophobicity in the Stability and pH-Switchability of (RXDX)4 and Coumarin-RXDX Conjugate β-Sheets

Ryan Weber, Martin McCullagh

Posted

Jan 02, 2020

10.26434/chemrxiv.11493060.v1

Biological and Medicinal Chemistry

Working Paper

Small Molecules that Rescue Multiple Phenotypic Aberrations in an iPSC-Derived Neuron Model of CLN3 Disease

Nihar Kinarivala, Ahmed Morsy, Ronak Patel, Angelica Carmona, Md. Sanaullah Sajib, Snehal Raut, Constantinos M. Mikelis, Abraham Al-Ahmad, Paul C. Trippier

Posted

Jan 02, 2020

10.26434/chemrxiv.11493132.v1

Biological and Medicinal Chemistry

Working Paper

(2-Hydroxy-4-methoxy)benzyl Aminoadamantane Conjugates as Probes to Investigate Specificity Determinants in Blocking Influenza M2 S31N and M2 WT Channels with Binding Kinetics and Simulations

Christina Tzitzoglaki, Kelly McGuire, Athina Konstantinidi, Panagiotis Lagarias, Anja Hoffmann, Jun Wang, Ioannis Papanastasiou, Nataliya A. Fokina, Peter R. Schreiner, Santiago Vázquez, Michaela Schmidtke, David Busath, Antonios Kolocouris

Posted

Jan 02, 2020

10.26434/chemrxiv.11494170.v1

Theoretical and Computational Chemistry

Working Paper

Search for Multi-Stage Mutation Resistant HIV Drug: A DFT Study

Arijit Bag

Posted

Jan 02, 2020

10.26434/chemrxiv.11494242.v1

Biological and Medicinal Chemistry

Working Paper

Fragment-Based Design of Mycobacterium Tuberculosis InhA Inhibitors

Mohamad Sabbah, Vitor Mendes, Robert G. Vistal, David M. G. Dias, Monika Záhorszká, Katarina Mikušová, Jana Korduláková, Anthony Coyne, Tom. L. Blundell, Chris Abell

Posted

Jan 02, 2020

10.26434/chemrxiv.10280849.v2

Biological and Medicinal Chemistry

Working Paper

Site-selective enzymatic C‒H amidation for synthesis of diverse lactams

Inha Cho, Zhijun Jia, Frances H. Arnold

Posted

Jan 03, 2020

10.26434/chemrxiv.7711418.v2

Nanoscience

Working Paper

Do We Really Understand Graphene Nanoribbons? A New Understanding of the 3n, 3n±1 Rule, Edge “Magnetism” and Much More

Aristides Zdetsis

Posted

Jan 06, 2020

10.26434/chemrxiv.11501376.v1

Theoretical and Computational Chemistry

Working Paper

Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons

Maxim Ivanov, Sahil Gulania, Anna I. Krylov

Posted

Jan 06, 2020

10.26434/chemrxiv.11502486.v1

Organic Chemistry

Working Paper

Metal-like Ductility in Organic Plastic Crystals: Role of Molecular Shape and Dihydrogen Bonding Interactions in Aminoboranes

Amit Mondal, Biswajit Bhattacharya, SUSOBHAN DAS, Surojit Bhunia, Rituparno Chowdhury, Somnath Dey, MALLA REDDY CHILLA

Posted

Jan 06, 2020

10.26434/chemrxiv.11516544.v1

Theoretical and Computational Chemistry

Working Paper

Calculation of Higher Protonation States and of a New Resting State for Vanadium Chloroperoxidase Using QM/MM, with an Atom-in-Molecules Analysis

Gregory Anderson, Raghu Nath Behera, Ravi V. Gomatam

Posted

Jan 07, 2020

10.26434/chemrxiv.7357244.v2

Catalysis

Working Paper

Interfacial Photoelectrochemical Synthesis of Organic Molecules: Solar-Induced Electrochemical Organic Transformations

Tomas Hardwick, Ahsanulhaq Qurashi, Bahareh Shirinfar, Nisar Ahmed

Posted

Jan 07, 2020

10.26434/chemrxiv.11303666.v2

Catalysis

Working Paper

Imine as a Linchpin Approach for Distal C(sp2)–H Functionalization

Sukdev Bag, Sadhan Jana, Sukumar Pradhan, Suman Bhowmick, Nupur Goswami, Soumya Kumar Sinha, Debabrata Maiti

Posted

Jan 07, 2020

10.26434/chemrxiv.11521827.v1

Theoretical and Computational Chemistry

Working Paper

Alchemical Hydration Free Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On-the-Fly Approach

Braden Kelly, William Smith

Posted

Jan 07, 2020

10.26434/chemrxiv.10031789.v3

Physical Chemistry

Working Paper

Electrochemical Deposition of Addressable N-Heterocyclic Carbene Monolayers

Einav Amit, Shahar Dery, Suhong Kim, Anirban Roy, Qichi Hu, F. Dean Toste, Elad Gross

Posted

Jan 07, 2020

10.26434/chemrxiv.11522418.v1

Catalysis

Working Paper

Enzymatic Synthesis of Polyesters: A QM/MM Study

Pedro Figueiredo, Beatriz C. Almeida, Daniel F.A.R. Dourado, Andreia F. Sousa, Armando J.D. Silvestre, Alexandra Carvalho

Posted

Jan 07, 2020

10.26434/chemrxiv.9638270.v2

Organometallic Chemistry

Working Paper

Ligand-Free Iron-Catalyzed Regiodivergent Hydroboration of Unactivated Terminal Alkenes

Wei Su, Ruixiao Qiao, Xiaoli Zheng, Xia Tian, Jianrong Han, Shiming Fan, Qiushi Cheng, Shouxin Liu

Posted

Jan 07, 2020

10.26434/chemrxiv.11494389.v1

Theoretical and Computational Chemistry

Working Paper

Adapting CHMTRN (CHeMistry TRaNslator) for a New Use

Philip Judson, Wolf Ihlenfeldt, Hitesh Patel, Nadya Tarasova, Marc Nicklaus

Posted

Jan 07, 2020

10.26434/chemrxiv.11439984.v1

Materials Science

Working Paper

Efficient Photoluminescence of Isotropic Rare-Earth Oxychloride Nanocrystals from a Solvothermal Route

Guillaume Gouget, Morgane Pellerin, Lauriane Pautrot-d’Alençon, Thierry Le Mercier, Christopher B. Murray

Posted

Jan 07, 2020

10.26434/chemrxiv.11494584.v1

Physical Chemistry

Working Paper

Thermodynamic Driving Forces and Chemical Reaction Fluxes; Reflections on the Steady State

Miloslav Pekař

Posted

Jan 07, 2020

10.26434/chemrxiv.8217143.v2

Organic Chemistry

Working Paper

Exploiting Chemical Diversity through C–H Activation and DNA-Encoding

Zhoulong Fan, Shuai Zhao, Tao Liu, Peng-Xiang Shen, Zi-Ning Cui, Zhe Zhuang, Qian Shao, Jason Chen, Anokha S. Ratnayake, Mark E. Flanagan, Dominik K. Kölmel, David W. Piotrowski, Paul Richardson, jin-quan yu

Posted

Jan 08, 2020

10.26434/chemrxiv.11514774.v1

Biological and Medicinal Chemistry

Working Paper

Nongenetic Control of Receptor Signaling Dynamics with a DNA-based Optochemical Tool

Ryosuke Ueki, Shota Hayashi, Masaya Tsunoda, Momoko Akiyama, Hanrui Liu, Tasuku Ueno, Yasuteru Urano, Shinsuke Sando

Posted

Jan 08, 2020

10.26434/chemrxiv.11533506.v1

Organic Chemistry

Working Paper

Total Synthesis of Putative Xestocyclamine A

Zhanchao Meng, Alois Fürstner

Posted

Jan 08, 2020

10.26434/chemrxiv.11535663.v1

Organic Chemistry

Working Paper

Concise Total Synthesis of N¹⁴-Desacetoxytubulysin H

Thimmalapura M. Vishwanatha, Ben Giepmans, Alexander Domling

Posted

Jan 08, 2020

10.26434/chemrxiv.11536053.v1

Analytical Chemistry

Working Paper

Combining Automated Microfluidic Experimentation with Machine Learning for Efficient Polymerization Design

Benjamin Rizkin, Albert Shkolnik, Neil Ferraro, Ryan L. Hartman

Posted

Jan 08, 2020

10.26434/chemrxiv.11494428.v1

Materials Science

Working Paper

Uniform and Simultaneous Orthogonal Functionalization of a Metal-Organic Framework Material

Kanchana Samarakoon, Mohammad Yazdanparast, Victor W. Day, Tendai Gadzikwa

Posted

Jan 08, 2020

10.26434/chemrxiv.11482893.v2

Energy

Working Paper

Electrochemical Properties and Crystal Structure of Li+/H+ Cation-Exchanged LiNiO2

Takahiro Toma, Ryo Maezono, Kenta Hongo

Posted

Jan 08, 2020

10.26434/chemrxiv.11515596.v1

Theoretical and Computational Chemistry

Working Paper

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

Paul Kim, Robin Winter, Djork-Arné Clevert

Posted

Jan 08, 2020

10.26434/chemrxiv.11523117.v1

Organic Chemistry

Working Paper

RASS-Enabled S/P–C and S–N Bond Formation for DEL Synthesis

Dillon T. Flood, Xuejing Zhang, Xiang Fu, Zhenxiang Zhao, Shota Asai, Brittany Sanchez, Emily J. Sturgell, Julien C. Vantourout, Paul Richardson, Mark E. Flanagan, David W. Piotrowski, Dominik K Kölmel, Jinqiao Wan, Yong Chang, Zhao Wang, Jason Chen, Phil Baran, Philip Dawson

Posted

Jan 08, 2020

10.26434/chemrxiv.11514189.v2

Organic Chemistry

Working Paper

σ-Bond Hydroboration of Cyclopropanes

Hiroki Kondo, Shin Miyamura, Chisa Kobayashi, Arifin, Stephan Irle, Kenichiro Itami, Daisuke Yokogawa, Junichiro Yamaguchi

Posted

Jan 08, 2020

10.26434/chemrxiv.11536392.v1

Biological and Medicinal Chemistry

Working Paper

Labeling of Proteins for Single-Molecule Fluorescence Spectroscopy

Franziska Zosel, Andrea Holla, Benjamin Schuler

Posted

Jan 08, 2020

10.26434/chemrxiv.11537913.v1

Biological and Medicinal Chemistry

Working Paper

Folding of the Transmembrane 25-Residues Influenza A M2 and Ala-25 Peptides

Ioannis Stylianakis, Steve Scheiner, Isaiah Arkin, Nikolas Glykos, Antonios Kolocouris

Posted

Jan 08, 2020

10.26434/chemrxiv.11536263.v1

Inorganic Chemistry

Working Paper

Selection Criteria of Diluents of Tri-N-Butyl Phosphate for Recovering neodymium(III) from Nitrate Solutions

Mercedes REGADIO, Nagaphani K Batchu, Koen Binnemans

Posted

Jan 09, 2020

10.26434/chemrxiv.11536962.v1

Biological and Medicinal Chemistry

Working Paper

Stereoelectronic Effects Impact Glycan Recognition

Caitlin M. McMahon, Christine R. Isabella, Ian W. Windsor, Paul Kosma, R. T. Raines, Laura Kiessling

Posted

Jan 09, 2020

10.26434/chemrxiv.11541927.v1

Materials Science

Working Paper

Ultrapermeable Thin Film Composite Membranes Enhanced via Doping MOF Nanosheets

Min Liu, Ke Xie, MITCHELL NOTHLING, Lianhai Zu, qiang fu, PAUL WEBLEY, GREG QIAO

Posted

Jan 09, 2020

10.26434/chemrxiv.11542431.v1

Analytical Chemistry

Working Paper

Machine Learning-Based Multidomain Processing for Texture-Based Image Segmentation and Analysis

Nikolay Borodinov, Wan-Yu Tsai, Vladimir V. Korolkov, Nina Balke, Sergei Kalinin, Olga S. Ovchinnikova

Posted

Jan 09, 2020

10.26434/chemrxiv.11542632.v1

Catalysis

Working Paper

Electrochemical C2 Production from CO2 via Self-Assembled Nanoparticles of Cuprous Coordination Polymer

Naonari Sakamoto, Yusaku F. Nishimura, Takamasa Nonaka, Masataka Ohashi, Nobuhiro Ishida, Kosuke Kitazumi, Yuichi Kato, Takeo Arai

Posted

Jan 09, 2020

10.26434/chemrxiv.11547036.v1

Organic Chemistry

Working Paper

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

Tsuyoshi Mita, Yu Harabuchi, Satoshi Maeda

Posted

Jan 09, 2020

10.26434/chemrxiv.11550057.v1

Organic Chemistry

Working Paper

Catalysis-Enabled Access to Cryptic Geldanamycin Oxides

Margaret J. Hilton, Christopher Brackett, Brandon Q. Mercado, Brian S. J. Blagg, Scott Miller

Posted

Jan 09, 2020

10.26434/chemrxiv.11550714.v1

Earth, Space, and Environmental Chemistry

Working Paper

Development and Comparison of Formula Assignment Algorithms for Ultrahigh-Resolution Mass Spectra of Natural Organic MatterDevelopment and Comparison of Formula Assignment Algorithms for Ultrahigh-resolution Mass Spectra of Natural Organic Matter

Qing-Long Fu, Manabu Fujii, Thomas Riedel

Posted

Jan 09, 2020

10.26434/chemrxiv.9917399.v2

Materials Science

Working Paper

Interface Engineering by Thiazolium Iodide Passivation Towards Reduced Thermal Diffusion and Performance Improvement in Perovskite Solar Cells

Manuel Salado, Michael Andresini, Peng Huang, Mohd Taukeer Khan, Fulvio Ciriaco, Samrana Kazim, Shahzada Ahmad

Posted

Jan 09, 2020

10.26434/chemrxiv.11536884.v1

Organic Chemistry

Working Paper

Strain Visualization for Strained Macrocycles

Curtis Colwell, Tavis Price, Tim Stauch, Ramesh Jasti

Posted

Jan 09, 2020

10.26434/chemrxiv.11555814.v1

Organic Chemistry

Working Paper

A Neutral Porous Organic Polymer Host for the Recognition of Anionic Dyes in Water

Whitney Ong, Ron Smaldone, Sheel Dodani

Posted

Jan 09, 2020

10.26434/chemrxiv.11556300.v1

Organic Chemistry

Working Paper

Towards Triptycene Functionalization and Triptycene-linked Porphyrin Arrays

Gemma Locke, Keith Flanagan, Mathias O.. Senge

Posted

Jan 09, 2020

10.26434/chemrxiv.11538933.v1

Organic Chemistry

Working Paper

Late-Stage 18O Labeling of Primary Sulfonamides via a Degradation-Reconstruction Pathway

Sean Reilly, Frank Bennett, Patrick Fier, Sumei Ren, Neil A. Strotman

Posted

Jan 09, 2020

10.26434/chemrxiv.11553597.v1

Biological and Medicinal Chemistry

Working Paper

Rationally Designed Potent BMX Inhibitors Reveals Mode of Covalent Binding at the Atomic Level

João D. Seixas, Bárbara B. Sousa, Marta C. Marques, Ana Guerreiro, Rui Traquete, Tiago Rodrigues, Inês S. Albuquerque, Marcos Sousa, Ana R. Lemos, Pedro M. F. Sousa, Tiago M. Bandeiras, Di Wu, Shelby K. Doyle, Carol V. Robinson, Angela Koehler, Francisco Corzana, Pedro Matias, Gonçalo Bernardes

Posted

Jan 09, 2020

10.26434/chemrxiv.11558310.v1

Materials Science

Working Paper

On the Adsorption of Aspartate Derivatives to Calcite Surfaces in Aqueous Environment

Robert Stepic, Lara Jurković, Ksenia Klementyeva, Marko Ukrainczyk, Matija Gredičak, David Matthew Smith, Damir Kralj, Ana-Sunčana Smith

Posted

Jan 09, 2020

10.26434/chemrxiv.11558430.v1

Inorganic Chemistry

Working Paper

Bismuthanylstibanes

Katherine Marczenko, Saurabh Chitnis

Posted

Jan 09, 2020

10.26434/chemrxiv.11542503.v2

Physical Chemistry

Working Paper

Xe···OCS: Relatively Straightforward?

Peter Kraus, Daniel A. Obenchain, Sven Herbers, Dennis Wachsmuth, Irmgard Frank, Jens-Uwe Grabow

Posted

Jan 10, 2020

10.26434/chemrxiv.11555580.v1

Physical Chemistry

Working Paper

Ultrafast Spin Crossover in a Room-Temperature Ferrimagnet: Element-Specific Spin Dynamics in Photoexcited Cobalt Ferrite

Stephen Londo, Somnath Biswas, Jakub Husek, Igor V. Pinchuk, Michael J. Newburger, Alexandra Boyadzhiev, Amanda H. Trout, David W. McComb, Roland Kawakami, L. Robert Baker

Posted

Jan 10, 2020

10.26434/chemrxiv.11559531.v1

Biological and Medicinal Chemistry

Working Paper

Expressed Protein Ligation Without Intein

Yuchen Qiao, Ge Yu, Xiaoyan Wang, Kaci C. Kratch, Wesley Wei Wang, Jared S. Morse, Sunshine Z. Leeuwon, Wenshe Liu

Posted

Jan 10, 2020

10.26434/chemrxiv.11559693.v1

Inorganic Chemistry

Working Paper

Competitive Interactions at Electrolyte/Octanol Interfaces - A Molecular Perspective

Nitesh Kumar, Michael J. Servis, Zhu Liu, Aurora Clark

Posted

Jan 10, 2020

10.26434/chemrxiv.11556132.v1

Physical Chemistry

Working Paper

A Preorganized Electric Field Leads to Minimal Geometrical Reorientation in the Catalytic Reaction of Ketosteroid Isomerase

Yufan Wu, Stephen Fried, Steven Boxer

Posted

Jan 10, 2020

10.26434/chemrxiv.11559660.v1

Earth, Space, and Environmental Chemistry

Working Paper

The Reaction of Sulfur Dioxide Radical Cation with Hydrogen and Its Relevance in Solar Geoengineering Models

Mauro Satta, Antonella Cartoni, Daniele Catone, Mattea Carmen Castrovilli, Paola Bolognesi, Nicola Zema, Lorenzo Avaldi

Posted

Jan 13, 2020

10.26434/chemrxiv.10084715.v2

Organic Chemistry

Working Paper

Palladium-Catalyzed Diastereo- and Enantioselective Allylic Alkylation of Oxazolones with 1,3-Dienes Under Base-Free Conditions

Haijian Yang, Dong Xing

Posted

Jan 13, 2020

10.26434/chemrxiv.11569260.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Process Intensification of Photochemical Oxidations using a High Throughput Rotor-Stator Spinning Disk Reactor: A Strategy for Scale Up

Arnab Chaudhuri, Koen P. L. Kuijpers, Raoul Hendrix, Jasper Hacking, Parimala Shivaprasad, Emma A. C. Emanuelsson, Timothy Noel, John van der Schaaf

Posted

Jan 13, 2020

10.26434/chemrxiv.11560224.v1

Materials Science

Working Paper

Bottom-up Chemoenzymatic Synthesis Towards Novel Fluorinated Cellulose-like Materials

Peterson de Andrade, Juan C. Muñoz-García, Giulia Pergolizzi, Valeria Gabrielli, Sergey Nepogodiev, Dinu Iuga, Laszlo Fábián, Rinat Nigmatullin, Marcus A. Johns, Robert Harniman, Stephen J. Eichhorn, Jesús Angulo, Yaroslav Khimyak, Robert Field

Posted

Jan 13, 2020

10.26434/chemrxiv.11560173.v1

Biological and Medicinal Chemistry

Working Paper

A CycloRGDf(Me-V) Analog as Chemical Probe to Study Integrins Function in Living Cells

Vojtech Kapras, Wyatt T. Slattery, Frederic Menard

Posted

Jan 13, 2020

10.26434/chemrxiv.11556144.v1

Catalysis

Working Paper

Combined Photoredox and Carbene Catalysis for the Synthesis of Ketones from Carboxylic Acids

Anna Davies, keegan fitzpatrick, Rick Betori, Karl Scheidt

Posted

Jan 13, 2020

10.26434/chemrxiv.11573400.v1

Materials Science

Working Paper

Simple, Scalable Mechanosynthesis of Metal-Organic Frameworks Using Liquid-Assisted Resonant Acoustic Mixing (LA-RAM)

Hatem M. Titi, Jean-Louis Do, Ashlee J. Howarth, Karthik Nagapudi, Tomislav Friscic

Posted

Jan 13, 2020

10.26434/chemrxiv.11577561.v1

Organic Chemistry

Working Paper

Ester Transfer Reaction of Aromatic Esters with Haloarenes and Arenols by a Nickel Catalyst

Ryota Isshiki, Naomi Inayama, Kei Muto, Junichiro Yamaguchi

Posted

Jan 13, 2020

10.26434/chemrxiv.11577816.v1

Materials Science

Working Paper

Robust Aluminium and Iron Phosphinate Metal-Organic Frameworks for Efficient Removal of Bisphenol A

Daniel Bůžek, Soňa Ondrušová, Jan Hynek, Petr Kovář, Kamil Lang, Jan Rohlíček, Jan Demel

Posted

Jan 13, 2020

10.26434/chemrxiv.11584458.v1

Organic Chemistry

Working Paper

4-Step Total Synthesis of (−)-Pavidolide B

Yaoqiu Zhu, Elkin L. Romero, Kolluru Srinivas, Elizabeth Noriega

Posted

Jan 13, 2020

10.26434/chemrxiv.11560137.v1

Catalysis

Working Paper

Effect of an Al(III) Complex on the Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates

Cristina Maquilón, Bart Limburg, Victor Laserna, Diego Garay-Ruiz, Joan González Fabra, Carles Bo, Marta Martinez Belmonte, Eduardo C. Escudero Adán, Arjan. W. Kleij

Posted

Jan 13, 2020

10.26434/chemrxiv.11558202.v1

Theoretical and Computational Chemistry

Working Paper

Dewar Benzenoids Discovered In Carbon Nanobelts

Magnus Hanson-Heine, David Rogers, Simon Woodward, Jonathan D Hirst

Posted

Jan 13, 2020

10.26434/chemrxiv.11559102.v1

Physical Chemistry

Working Paper

Bridging the Physics and Chemistry of Graphene(s): From Hückel’s Aromaticity to Dirac’s Cones and Topological Insulators

Aristides Zdetsis

Posted

Jan 13, 2020

10.26434/chemrxiv.10299062.v2

Catalysis

Working Paper

Dehydra-Decyclization of 2-Methyltetrahydrofuran to Pentadienes on Boron-Containing Zeolites

Gaurav Kumar, Dongxia Liu, Dandan Xu, Limin Ren, Michael Tsapatsis, Paul Dauenhauer

Posted

Jan 13, 2020

10.26434/chemrxiv.11576904.v1

Polymer Science

Working Paper

Thermal Conductivity of Polyelectrolytes with Different Counterions

xingfei wei, RUIMIN MA, Tengfei Luo

Posted

Jan 13, 2020

10.26434/chemrxiv.11585601.v1

Catalysis

Working Paper

Solvation at Metal/water Interfaces: An Ab Initio Molecular Dynamics Benchmark of Common Computational Approaches

Hendrik Heenen, Joseph Gauthier, Henrik Høgh Kristoffersen, Thomas Ludwig, Karen Chan

Posted

Jan 13, 2020

10.26434/chemrxiv.11586363.v1

Polymer Science

Working Paper

Single Crystal of a One-dimensional Covalent Organic Framework

Haisen Xu, Yi Luo, Xing Li, Pei Zhen See, Zhongxin Chen, Tianqiong Ma, Lin Liang, Kai Leng, Ibrahim Abdelwahab, Lin Wang, Runlai Li, Xiangyan Shi, Yi Zhou, Xiu Fang Lu, Xiaoxu Zhao, Cuibo Liu, Junliang Sun, Kian Ping Loh

Posted

Jan 13, 2020

10.26434/chemrxiv.11586510.v1

Biological and Medicinal Chemistry

Working Paper

RNA Phosphorothioate Modification in Prokaryotes and Eukaryotes

Ying Wu, Yaning Tang, xiaolong dong, Ya Ying Zheng, Phensinee Haruehanroengra, song mao, Qishan Lin, Jia Sheng

Posted

Jan 14, 2020

10.26434/chemrxiv.11574099.v2

Physical Chemistry

Working Paper

Hierarchical Assembly Pathways of Spermine Induced Tubulin Conical-Spiral Architectures

Raviv Dharan, Asaf Shemesh, Abigail Millgram, Yael Levi-Kalisman, Israel Ringel, Uri Raviv

Posted

Jan 14, 2020

10.26434/chemrxiv.11353166.v2

Catalysis

Working Paper

Exploring Homogeneous Conditions for Mild Buchwald-Hartwig Amination in Batch and Flow

Saeed K. Kashani, Jacob E. Jessiman, Stephen Newman

Posted

Jan 14, 2020

10.26434/chemrxiv.10094048.v2

Analytical Chemistry

Working Paper

Electrodeposition of Silver Amalgam Particles on Screen-Printed Silver Electrodes in Voltammetric Detection of 4-Nitrophenol and Artificial Nucleosides dTPT3 and d5SICS

Havranova Pavlina, Lukas Fojt, Lukas Kejik, Tomáš Šikola, Miroslav Fojta, Ales Danhel

Posted

Jan 17, 2020

10.26434/chemrxiv.11590863.v1

Catalysis

Working Paper

The Quest for the Ideal Base: Rational Design of a Nickel Precatalyst Enables Mild, Homogeneous C–N Cross-Coupling

Richard Liu, Joseph Dennis, Stephen L. Buchwald

Posted

Jan 17, 2020

10.26434/chemrxiv.11592018.v1

Nanoscience

Working Paper

Controlling the Morphology of Copper-Silica Nanocomposites from Laser Ablation in Liquid

Mallory John, Katharine Tibbetts

Posted

Jan 17, 2020

10.26434/chemrxiv.11591973.v1

Theoretical and Computational Chemistry

Working Paper

Cell Morphology-Guided De Novo Hit Design by Conditioning Generative Adversarial Networks on Phenotypic Image Features

Oscar Méndez-Lucio, Paula Andrea Marin Zapata, Joerg Wichard, David Rouquié, Djork-Arné Clevert

Posted

Jan 17, 2020

10.26434/chemrxiv.11594067.v1

Inorganic Chemistry

Working Paper

Isolation of a Bimetallic Cobalt(III) Nitride and Examination of its Hydrogen Atom Abstraction Chemistry and Reactivity Towards H2

Debabrata Sengupta, Christian Sandoval-Pauker, Emily Schueller, Angela M. Encerrado-Manriquez, Alejandro J. Metta-Magaña, Wen-Yee Lee, Ram Seshadri, Balazs Pinter, Skye Fortier

Posted

Jan 17, 2020

10.26434/chemrxiv.11562144.v1

Catalysis

Working Paper

Mildly Acidic Aluminosilicate Catalysts for Stable Performance in Ethanol Dehydration

Ales Styskalik, Vit Vykoukal, Luca Fusaro, Carmela Aprile, Damien Debecker

Posted

Jan 17, 2020

10.26434/chemrxiv.11594778.v1

Theoretical and Computational Chemistry

Working Paper

Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

Edmund Doerkson, Ryan Fortenberry

Posted

Jan 17, 2020

10.26434/chemrxiv.11594841.v1

Biological and Medicinal Chemistry

Working Paper

Comparative structural analysis of 20S proteasome ortholog protein complexes by native mass spectrometry

Shay Vimer, Gili Ben Nissan, David Morgenstern, Fanindra Kumar-Deshmukh, Caley Polkinghorn, Royston S. Quintyn, YuryV. Vasli'ev, Joseph S. Beckman, Nadav Elad, Vicki Wysocki, Michal Sharon

Posted

Jan 17, 2020

10.26434/chemrxiv.11560188.v1

Theoretical and Computational Chemistry

Working Paper

Using Collective Knowledge to Assign Oxidation States

Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit

Posted

Jan 17, 2020

10.26434/chemrxiv.11604129.v1

Energy

Working Paper

Partially Graphitized Iron-Carbon Hybrid Composite as Electrochemical Supercapacitor Material

Sai Rashmi M., Ashish Singh, Chandra sekhar Rout, Akshaya Samal, Manav Saxena

Posted

Jan 17, 2020

10.26434/chemrxiv.11369673.v2

Theoretical and Computational Chemistry

Working Paper

Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

Melaine A. Kuenemann, Phyo Phyo Zin, Sravya Kuchibhotla, Denis Fourches

Posted

Jan 17, 2020

10.26434/chemrxiv.11606019.v1

Materials Science

Working Paper

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Materials Science

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Pore-Steric Photocatalytic Enhancement in Isoreticular Rod-Packed Titania Metal-Organic Frameworks

Demetrius Vazquez, Matthew W. Logan, Zhihengyu Chen, Nijamudheen Abdulrahiman, Wesley Newsome, Gisselle Pombar, James K. Harper, Jose Mendoza-Cortes, Karena W. Chapman, Fernando Uribe-Romo

Posted

Jan 27, 2020

10.26434/chemrxiv.11709738.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Post-Combustion Capture or Direct Air Capture in Decarbonizing US Natural Gas Power?

Habib Azarabadi, Klaus S. Lackner

Posted

Jan 27, 2020

10.26434/chemrxiv.11678013.v2

Biological and Medicinal Chemistry

Working Paper

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

Christina Schindler, Hannah Baumann, Andreas Blum, Dietrich Böse, Hans-Peter Buchstaller, Lars Burgdorf, Daniel Cappel, Eugene Chekler, Paul Czodrowski, Dieter Dorsch, Merveille Eguida, Bruce Follows, Thomas Fuchß, Ulrich Grädler, Jakub Gunera, Theresa Johnson, Catherine Jorand Lebrun, Srinivasa Karra, Markus Klein, Lisa Kötzner, Tim Knehans, Mireille Krier, Matthias Leiendecker, Birgitta Leuthner, Liwei Li, Igor Mochalkin, Djordje Musil, Constantin Neagu, Friedrich Rippmann, Kai Schiemann, Robert Schulz, Thomas Steinbrecher, Eva-Maria Tanzer, Andrea Unzue Lopez, Ariele Viacava Follis, Ansgar Wegener, Daniel Kuhn

Posted

Jan 27, 2020

10.26434/chemrxiv.11364884.v2

Inorganic Chemistry

Working Paper

A Rare Low Spin Co(IV) Bis-Silyldiamide with High Thermal Stability: Exploring the Origin of an Unusual S = 1/2 Configuration

David Zanders, Goran Bačić, Dominique Leckie, Oluwadamilola Odegbesan, Jeremy M. Rawson, Jason Masuda, Anjana Devi, Sean Barry

Posted

Jan 27, 2020

10.26434/chemrxiv.11691825.v2

Physical Chemistry

Working Paper

On the Nature of Alkali Ion−Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II.

Colin K. Egan, Brandon B. Bizzarro, Marc Riera, Paesani Lab

Posted

Jan 27, 2020

10.26434/chemrxiv.11719821.v1

Theoretical and Computational Chemistry

Working Paper

Influence of Flexible Side-Chains on the Breathing Phase Transition of Pillared Layer MOFs: A Force Field Investigation

Julian Keupp, Johannes P. Dürholt, Rochus Schmid

Posted

Jan 27, 2020

10.26434/chemrxiv.11720679.v1

Materials Science

Working Paper

WS2/MoS2 Heterostructures via Thermal Treatment of MoS2 Layers Electrostatically Functionalized with W3S4 Molecular Clusters

Marc Morant-Giner, Isaac Brotons-Alcazar, Nikita Y. Shmelev, Artem L. Gushchin, Luke Norman, Andrei N. Khlobystov, Antonio Alberola, Sergio tatay, J. Canet-Ferrer, Alicia Forment-Aliaga, Eugenio Coronado

Posted

Jan 27, 2020

10.26434/chemrxiv.11702439.v1

Theoretical and Computational Chemistry

Working Paper

NCIPLOT4: A New Step Towards a Fast Quantification of Noncovalent Interactions

Roberto Boto, Francesca Peccati, Rubén Laplaza, chaoyu quan, Alessandra Carbone, Jean-Philip Piquemal, Yvon Maday, Julia Contreras-García

Posted

Jan 27, 2020

10.26434/chemrxiv.9831536.v2

Theoretical and Computational Chemistry

Working Paper

Predicting NMR Relaxation of Proteins from Molecular Dynamics Simulations with Accurate Methyl Rotation Barriers

Falk Hoffmann, Frans Mulder, Lars V. Schäfer

Posted

Jan 27, 2020

10.26434/chemrxiv.8982338.v5

Biological and Medicinal Chemistry

Working Paper

Learning from the Past: Possible Urgent Prevention and Treatment Options for Severe Acute Respiratory Infections Caused by 2019-nCoV

Jared S. Morse, Tyler Lalonde, Shiqing Xu, Wenshe Liu

Posted

Jan 27, 2020

10.26434/chemrxiv.11728983.v1

Biological and Medicinal Chemistry

Working Paper

Small Changes in Hydration Determine Cephalosporinase Activity of OXA-48 β-Lactamases

Viivi H. A. Hirvonen, Adrian Mulholland, James Spencer, Marc W. van der Kamp

Posted

Jan 28, 2020

10.26434/chemrxiv.11734074.v1

Physical Chemistry

Working Paper

The Role of Temperature and Adsorbate on Negative Gas Adsorption in the Mesoporous Metal-Organic Framework DUT-49

Simon Krause, Jack D. Evans, Volodymyr Bon, Irena Senkovska, François-Xavier Coudert, Daniel D. Többens, Dirk Wallacher, Nico Grimm, Stefan Kaskel

Posted

Jan 28, 2020

10.26434/chemrxiv.11733408.v1

Theoretical and Computational Chemistry

Working Paper

The Relationship Between Wormlike Micelle Scission Free Energy and Micellar Composition: The Case of Sodium Laurylethersulphate and Cocamidopropyl Betaine

Charlie Wand, Maria Panoukidou, Annalaura Del Regno, Richard L. Anderson, Paola Carbone

Posted

Jan 28, 2020

10.26434/chemrxiv.11734635.v1

Physical Chemistry

Working Paper

The Formation of the Solid-/Liquid Electrolyte Interphase (SLEI) on NASICON-Type Glass Ceramics and LiPON

Martin R. Busche, Thomas Leichtweiss, Carsten Fiedler, Thomas Drossel, Matthias Geiss, Manuel Weiß, Achim Kronenberger, Dominik A. Weber, Jürgen Janek

Posted

Jan 28, 2020

10.26434/chemrxiv.11734740.v1

Physical Chemistry

Working Paper

Probing the Birth and Dynamics of Hydrated Electrons at the Gold/Liquid Water Interface via a Novel Optoelectronic Approach

François Lapointe, Martin Wolf, Kramer Campen, Yujin Tong

Posted

Jan 28, 2020

10.26434/chemrxiv.11739819.v1

Materials Science

Working Paper

The Influence of Structural Gradients in Large Pore Organosilica Materials on the Capabilities for Hosting Cellular Communities

Hannah Bronner, Anna-Katharina Holzer, Alexander Finke, Marius Kunkel, Andreas Marx, Marcel Leist, Sebastian Polarz

Posted

Jan 28, 2020

10.26434/chemrxiv.11742684.v1

Organometallic Chemistry

Working Paper

Metal-Metal Cooperative Bond Activation by Heterobimetallic Alkyl, Aryl, and Acetylide PtII/CuI Complexes

Shubham Deolka, Orestes Rivada Wheelaghan, Sandra Aristizábal, Robert R. Fayzullin, Shrinwantu Pal, Kyoko Nozaki, Eugene Khaskin, Julia Khusnutdinova

Posted

Jan 29, 2020

10.26434/chemrxiv.11742687.v1

Organic Chemistry

Working Paper

Macrolactonization Driven by Supramolecular Interactions

guillaume force, david leboeuf

Posted

Jan 29, 2020

10.26434/chemrxiv.11743017.v1

Theoretical and Computational Chemistry

Working Paper

A Practical Approach to Large Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling DFT

Jacek Dziedzic, Arihant Bhandari, Lucian Anton, Chao Peng, James Womack, marjan famili, Denis Kramer, Chris-Kriton Skylaris

Posted

Jan 29, 2020

10.26434/chemrxiv.11743071.v1

Inorganic Chemistry

Working Paper

Influence of Organic Structure-Directing Agents on Fluoride Dynamics in As-Synthesized Silicalite-1

Michael Fischer

Posted

Jan 29, 2020

10.26434/chemrxiv.11322875.v2

Biological and Medicinal Chemistry

Working Paper

Spectroscopic investigations under whole cell conditions provide new insight into the metal hydride chemistry of [FeFe]-hydrogenase

Lívia S. Mészáros, Pierre Ceccaldi, Marco Lorenzi, Holly J. Redman, Emanuel Pfitzner, Joachim Heberle, Moritz Senger, Sven T. Stripp, Gustav Berggren

Posted

Jan 29, 2020

10.26434/chemrxiv.9778967.v2

Nanoscience

Working Paper

Stimuli-Responsive Particle-Based Amphiphiles as Active Colloids Prepared by Anisotropic Click Chemistry

Cornelia Lanz, Moritz Schlötter, Nele Klinkenberg, Patricia Besirske, Sebastian Polarz

Posted

Jan 29, 2020

10.26434/chemrxiv.11743773.v1

Theoretical and Computational Chemistry

Working Paper

Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA Approach

Oinam Meitei, Shannon Houck, Nicholas Mayhall

Posted

Jan 29, 2020

10.26434/chemrxiv.11743788.v1

Materials Science

Working Paper

N-Heterocyclic Carbenes Reduce and Functionalize Copper Oxide Surfaces in a Single Step

Alex Veinot, abrar al-rashed, J. Daniel Padmos, Mina R. Narouz, Paul A. Lummis, Christopher J. Baddeley, Cathleen Crudden, J. Hugh Horton

Posted

Jan 29, 2020

10.26434/chemrxiv.11750253.v1

Theoretical and Computational Chemistry

Working Paper

An Analysis of Proteochemometric and Conformal Prediction Machine Learning Protein-Ligand Binding Affinity Models

conor parks, Zied Gaieb, Rommie Amaro

Posted

Jan 29, 2020

10.26434/chemrxiv.11750544.v1

Organic Chemistry

Working Paper

Mechanistic Investigation of Rh(I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides

Lucy van Dijk, Ruchuta Ardkhean, Mireia Sidera, Sedef Karabiyikoglu, Özlem Sari, Timothy D. W. Claridge, Robert Paton, Stephen P. Fletcher

Posted

Jan 29, 2020

10.26434/chemrxiv.8208617.v2

Organic Chemistry

Working Paper

Cobalt/Lewis Acid Catalysis for Hydrocarbofunctionalization of Alkynes via Cooperative C–H Activation

Chang-Sheng Wang, Sabrina Monaco, Anh Ngoc Thai, Md. Shafiqur Rahman, Chen Wang, Naohiko Yoshikai

Posted

Jan 30, 2020

10.26434/chemrxiv.11760519.v1

Polymer Science

Working Paper

Wavelength-Gated Photoreversible Polymerization and Topology Control

Hendrik Frisch, Kai Mundsinger, Berwyck Poad, Stephen Blanksby, Christopher Barner-Kowollik

Posted

Jan 30, 2020

10.26434/chemrxiv.11760552.v1

Theoretical and Computational Chemistry

Working Paper

Split the Charge Difference in Two! a Rule of Thumb for Adding Proper Amounts of Ions in MD Simulations

Matías R. Machado, Sergio Pantano

Posted

Jan 30, 2020

10.26434/chemrxiv.9783155.v2

Physical Chemistry

Working Paper

Engineering High Energy Density Sodium Battery Anodes for Improved Cycling with Superconcentrated Ionic Liquid Electrolytes

Dmitrii A. Rakov, Fangfang Chen, Shammi A. Ferdousi, Hua Li, Thushan Pathirana, Alexandr Simonov, Patrick C. Howlett, Rob Atkin, Maria Forsyth

Posted

Jan 30, 2020

10.26434/chemrxiv.11691714.v2

Organic Chemistry

Working Paper

Evolving Oxeto-Indolinic Polycycles from Indoles by Means of a Visible-Light [2+2] Heterocycloaddition Dearomatization Process

Javier Mateos, Alberto Vega-Peñaloza, Pietro Franceschi, Francesco Rigodanza, Philip Andreetta, Xavier Companyó, Giorgio Pelosi, Marcella Bonchio, Andrea Sartorel, Luca Dell'Amico

Posted

Jan 30, 2020

10.26434/chemrxiv.11743752.v1

Polymer Science

Working Paper

Influence of Network Topology on the Viscoelastic Properties of Dynamically Crosslinked Hydrogels

Emilia M. Grad, Isabell Tunn, Dion Voerman, Alberto S. de Léon, Roel Hammink, Kerstin Blank

Posted

Jan 30, 2020

10.26434/chemrxiv.11763792.v1

Physical Chemistry

Working Paper

Evolutionary Chemical Space Exploration for Functional Materials: Computational Organic Semiconductor Discovery

Chi Y. Cheng, Josh E. Campbell, Graeme Day

Posted

Jan 30, 2020

10.26434/chemrxiv.11763846.v1

Materials Science

Working Paper

How machine learning can help select capping layers to suppress perovskite degradation

Noor Titan Putri Hartono, Janak Thapa, Armi Tiihonen, Felipe Oviedo, Clio Batali, Jason Yoo, Zhe Liu, Ruipeng Li, David Fuertes Marrón, Moungi Bawendi, Tonio Buonassisi, Shijing Sun

Posted

Jan 30, 2020

10.26434/chemrxiv.11766528.v1

Energy

Working Paper

Phendione-Transition Metal Complexes with Bipolar Redox for Lithium Batteries

Alae Eddine Lakraychi, Simon De Kreijger, Deepak Gupta, Benjamin Elias, Alexandru Vlad

Posted

Jan 30, 2020

10.26434/chemrxiv.11766567.v1

Organic Chemistry

Working Paper

Stereoselective Access to Highly Substituted Vinyl Ethers via Trans-Difunctionalization of Alkynes with Alcohols and Iodine(III) Electrophile

Wei Ding, Jinkui Chai, Junliang Wu, Naohiko Yoshikai

Posted

Jan 31, 2020

10.26434/chemrxiv.11770092.v1

Biological and Medicinal Chemistry

Working Paper

Protein-Templated Hit Identification via an Ugi Four-Component Reaction

Federica Mancini, M. Yagiz Unver, Walid Elgaher, Varsha R. Jumde, Alaa Alhayek, Peer Lukat, jennifer herrmann, Martin D. Witte, Matthias Köck, Wulf Blankenfeldt, rolf müller, Anna K.H. Hirsch

Posted

Jan 31, 2020

10.26434/chemrxiv.11769993.v1

Physical Chemistry

Working Paper

Low Temperature Calorimetry Coupled with Molecular Simulations for an In-Depth Characterization of the Guest-Dependent Compliant Behaviour of MOFs

Paul Iacomi, Bin Zheng, Simon Krause, Stefan Kaskel, Guillaume Maurin, Philip L. Llewellyn

Posted

Jan 31, 2020

10.26434/chemrxiv.11770437.v1

Energy

Working Paper

High Performance and Flexible Aqueous Zinc Batteries Using N-Containing Organic Cathodes

Guangchi Sun, Baozhu Yang, Gui Yin, Hanping Zhang, Qi Liu

Posted

Jan 31, 2020

10.26434/chemrxiv.11770443.v1

Physical Chemistry

Working Paper

Fractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach

Fredy W. Aquino, Ravindra Shinde, Bryan Wong

Posted

Jan 31, 2020

10.26434/chemrxiv.11663805.v2

Materials Science

Working Paper

Cellulose Hydrogels for Rapid Dye Removal from Water

Justin Harris, Anne McNeil

Posted

Jan 31, 2020

10.26434/chemrxiv.11774757.v1

Energy

Working Paper

Negligible Voltage Hysteresis with Strong Anionic Redox in Conventional Battery Electrode

Kehua Dai, Jing Mao, Zengqing Zhuo, Guo Ai, Wenfeng Mao, Yan Feng, Feng Pan, Yi-de Chuang, Gao Liu, Wanli Yang

Posted

Jan 31, 2020

10.26434/chemrxiv.11777322.v1

Theoretical and Computational Chemistry

Working Paper

Evaluation of Grey Wolf Optimization Algorithm on Rigid and Flexible Receptor Docking

Kin Meng Wong, Shirley Siu

Posted

Jan 31, 2020

10.26434/chemrxiv.11733393.v1

Materials Science

Working Paper

Glass Fiber Stress-Corrosion Setup: Selection of a Polymeric Coating Material for the Pushing Rod

Andrejs Krauklis

Posted

Jan 31, 2020

10.26434/chemrxiv.11733432.v1

Materials Science

Working Paper

Microfibrous extracellular matrix enhances in vitro modeling of the liver hepatocytes by modulating metabolism and integrin expression

Tianjiao Huang, Curtis G. Jones, Jay H. Chung, Chengpeng Chen

Posted

Jan 31, 2020

10.26434/chemrxiv.11739312.v1

Materials Science

Working Paper

Elucidating the Doping Mechanism in Fluorene-Dithiophene Based Hole Selective Layer Employing Ultra-Hydrophobic Ionic Liquid Dopant

Navind Harindu Hemasiri, Samrana Kazim, Laura Calio, Sanghyun Paek, Manuel Salado, Gianluca Pozzi, Luis Lezama, Mohammad Khaja Nazeeruddin, Shahzada Ahmad

Posted

Jan 31, 2020

10.26434/chemrxiv.11734419.v1

Biological and Medicinal Chemistry

Working Paper

DNA Microviscosity Converts Ruthenium Polypyridyl Complexes to Effective Photosensitizers

Prashant Kumar, Falguni Chandra, Paltan Laha, Srikanta Patra, Apurba Koner

Posted

Jan 31, 2020

10.26434/chemrxiv.11760414.v1

Organic Chemistry

Working Paper

DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure

Alexander Howarth, Kristaps Ermanis, Jonathan Goodman

Posted

Jan 31, 2020

10.26434/chemrxiv.11763255.v1

Inorganic Chemistry

Working Paper

Ruthenium Complexes for 1- and 2-Photon Photodynamic Therapy: From In Silico Prediction to In Vivo Applications

Johannes Karges, Shi Kuang, Federica Maschietto, Olivier Blacque, Ilaria Ciofini, Hui Chao, Gilles Gasser

Posted

Jan 31, 2020

10.26434/chemrxiv.11767995.v1

Catalysis

Working Paper

Plasma-Catalytic Ammonia Synthesis Beyond the Equilibrium Limit

Prateek Mehta, Patrick M. Barboun, Yannick Engelmann, David B. Go, Annemie Bogaerts, William F. Schneider, Jason C. Hicks

Posted

Jan 31, 2020

10.26434/chemrxiv.11768718.v1

Catalysis

Working Paper

Promoting Nitrogen Electroreduction to Ammonia with Bismuth Nanocrystals and Potassium Cations in Water

Jaecheol Choi, Hoang-Long Du, Manjunath Chatti, Bryan H. R. Suryanto, Alexandr Simonov, Douglas Macfarlane

Posted

Jan 31, 2020

10.26434/chemrxiv.11768814.v1

Archive January 2020

Principal Interacting Spin Orbital: Understanding the Fragment Interactions in Open-Shell Systems

Thermodynamic Insights of Base Flipping in TNA Duplex: Force Fields, Salt Concentrations, and Free Energy Simulation Methods

Synthesis and Electrocatalytic HER Studies of Carbene-Ligated Cu3-xP Nanocrystals

The Role of Hydrophobicity in the Stability and pH-Switchability of (RXDX)4 and Coumarin-RXDX Conjugate β-Sheets

Small Molecules that Rescue Multiple Phenotypic Aberrations in an iPSC-Derived Neuron Model of CLN3 Disease

(2-Hydroxy-4-methoxy)benzyl Aminoadamantane Conjugates as Probes to Investigate Specificity Determinants in Blocking Influenza M2 S31N and M2 WT Channels with Binding Kinetics and Simulations

Search for Multi-Stage Mutation Resistant HIV Drug: A DFT Study

Fragment-Based Design of Mycobacterium Tuberculosis InhA Inhibitors

Site-selective enzymatic C‒H amidation for synthesis of diverse lactams

Do We Really Understand Graphene Nanoribbons? A New Understanding of the 3n, 3n±1 Rule, Edge “Magnetism” and Much More

Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons

Metal-like Ductility in Organic Plastic Crystals: Role of Molecular Shape and Dihydrogen Bonding Interactions in Aminoboranes

Calculation of Higher Protonation States and of a New Resting State for Vanadium Chloroperoxidase Using QM/MM, with an Atom-in-Molecules Analysis

Interfacial Photoelectrochemical Synthesis of Organic Molecules: Solar-Induced Electrochemical Organic Transformations

Imine as a Linchpin Approach for Distal C(sp2)–H Functionalization

Alchemical Hydration Free Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On-the-Fly Approach

Electrochemical Deposition of Addressable N-Heterocyclic Carbene Monolayers

Enzymatic Synthesis of Polyesters: A QM/MM Study

Ligand-Free Iron-Catalyzed Regiodivergent Hydroboration of Unactivated Terminal Alkenes

Adapting CHMTRN (CHeMistry TRaNslator) for a New Use

Efficient Photoluminescence of Isotropic Rare-Earth Oxychloride Nanocrystals from a Solvothermal Route

Thermodynamic Driving Forces and Chemical Reaction Fluxes; Reflections on the Steady State

Exploiting Chemical Diversity through C–H Activation and DNA-Encoding

Nongenetic Control of Receptor Signaling Dynamics with a DNA-based Optochemical Tool

Total Synthesis of Putative Xestocyclamine A

Concise Total Synthesis of N¹⁴-Desacetoxytubulysin H

Combining Automated Microfluidic Experimentation with Machine Learning for Efficient Polymerization Design

Uniform and Simultaneous Orthogonal Functionalization of a Metal-Organic Framework Material

Electrochemical Properties and Crystal Structure of Li+/H+ Cation-Exchanged LiNiO2

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

RASS-Enabled S/P–C and S–N Bond Formation for DEL Synthesis

σ-Bond Hydroboration of Cyclopropanes

Labeling of Proteins for Single-Molecule Fluorescence Spectroscopy

Folding of the Transmembrane 25-Residues Influenza A M2 and Ala-25 Peptides

Selection Criteria of Diluents of Tri-N-Butyl Phosphate for Recovering neodymium(III) from Nitrate Solutions

Stereoelectronic Effects Impact Glycan Recognition

Ultrapermeable Thin Film Composite Membranes Enhanced via Doping MOF Nanosheets

Machine Learning-Based Multidomain Processing for Texture-Based Image Segmentation and Analysis

Electrochemical C2 Production from CO2 via Self-Assembled Nanoparticles of Cuprous Coordination Polymer

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

Catalysis-Enabled Access to Cryptic Geldanamycin Oxides

Development and Comparison of Formula Assignment Algorithms for Ultrahigh-Resolution Mass Spectra of Natural Organic MatterDevelopment and Comparison of Formula Assignment Algorithms for Ultrahigh-resolution Mass Spectra of Natural Organic Matter

Interface Engineering by Thiazolium Iodide Passivation Towards Reduced Thermal Diffusion and Performance Improvement in Perovskite Solar Cells

Strain Visualization for Strained Macrocycles

A Neutral Porous Organic Polymer Host for the Recognition of Anionic Dyes in Water

Towards Triptycene Functionalization and Triptycene-linked Porphyrin Arrays

Late-Stage 18O Labeling of Primary Sulfonamides via a Degradation-Reconstruction Pathway

Rationally Designed Potent BMX Inhibitors Reveals Mode of Covalent Binding at the Atomic Level

On the Adsorption of Aspartate Derivatives to Calcite Surfaces in Aqueous Environment

Bismuthanylstibanes

Xe···OCS: Relatively Straightforward?

Ultrafast Spin Crossover in a Room-Temperature Ferrimagnet: Element-Specific Spin Dynamics in Photoexcited Cobalt Ferrite

Expressed Protein Ligation Without Intein

Competitive Interactions at Electrolyte/Octanol Interfaces - A Molecular Perspective

A Preorganized Electric Field Leads to Minimal Geometrical Reorientation in the Catalytic Reaction of Ketosteroid Isomerase

The Reaction of Sulfur Dioxide Radical Cation with Hydrogen and Its Relevance in Solar Geoengineering Models

Palladium-Catalyzed Diastereo- and Enantioselective Allylic Alkylation of Oxazolones with 1,3-Dienes Under Base-Free Conditions

Process Intensification of Photochemical Oxidations using a High Throughput Rotor-Stator Spinning Disk Reactor: A Strategy for Scale Up

Bottom-up Chemoenzymatic Synthesis Towards Novel Fluorinated Cellulose-like Materials

A CycloRGDf(Me-V) Analog as Chemical Probe to Study Integrins Function in Living Cells

Combined Photoredox and Carbene Catalysis for the Synthesis of Ketones from Carboxylic Acids

Simple, Scalable Mechanosynthesis of Metal-Organic Frameworks Using Liquid-Assisted Resonant Acoustic Mixing (LA-RAM)

Ester Transfer Reaction of Aromatic Esters with Haloarenes and Arenols by a Nickel Catalyst

Robust Aluminium and Iron Phosphinate Metal-Organic Frameworks for Efficient Removal of Bisphenol A

4-Step Total Synthesis of (−)-Pavidolide B

Effect of an Al(III) Complex on the Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates

Dewar Benzenoids Discovered In Carbon Nanobelts

Bridging the Physics and Chemistry of Graphene(s): From Hückel’s Aromaticity to Dirac’s Cones and Topological Insulators

Dehydra-Decyclization of 2-Methyltetrahydrofuran to Pentadienes on Boron-Containing Zeolites

Thermal Conductivity of Polyelectrolytes with Different Counterions

Solvation at Metal/water Interfaces: An Ab Initio Molecular Dynamics Benchmark of Common Computational Approaches

Single Crystal of a One-dimensional Covalent Organic Framework

RNA Phosphorothioate Modification in Prokaryotes and Eukaryotes

Hierarchical Assembly Pathways of Spermine Induced Tubulin Conical-Spiral Architectures

Exploring Homogeneous Conditions for Mild Buchwald-Hartwig Amination in Batch and Flow

Electrodeposition of Silver Amalgam Particles on Screen-Printed Silver Electrodes in Voltammetric Detection of 4-Nitrophenol and Artificial Nucleosides dTPT3 and d5SICS

The Quest for the Ideal Base: Rational Design of a Nickel Precatalyst Enables Mild, Homogeneous C–N Cross-Coupling

Controlling the Morphology of Copper-Silica Nanocomposites from Laser Ablation in Liquid

Cell Morphology-Guided De Novo Hit Design by Conditioning Generative Adversarial Networks on Phenotypic Image Features

Tuning the Redox Activity of Metal−Organic Frameworks for Enhanced, Selective O₂ Binding: Design Rules and Ambient Temperature O₂ Chemisorption in a Cobalt−Triazolate Framework