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Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Fu Kit Sheong, Jing-Xuan Zhang, Zhenyang Lin
Version undefined posted 02 January 2020
Posted
Jan 02, 2020
10.26434/chemrxiv.11475405.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Zhaoxi Sun, John Z. H. Zhang
Version undefined posted 02 January 2020
Posted
Jan 02, 2020
10.26434/chemrxiv.11483178.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Bryce A. Tappan, Keying Chen, Haipeng Lu, Shaama Mallikarjun Sharada, Richard Brutchey
Version undefined posted 02 January 2020
Posted
Jan 02, 2020
10.26434/chemrxiv.11492844.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Ryan Weber, Martin McCullagh
Version undefined posted 02 January 2020
Posted
Jan 02, 2020
10.26434/chemrxiv.11493060.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Nihar Kinarivala, Ahmed Morsy, Ronak Patel, Angelica Carmona, Md. Sanaullah Sajib, Snehal Raut, Constantinos M. Mikelis, Abraham Al-Ahmad, Paul C. Trippier
Version undefined posted 02 January 2020
Posted
Jan 02, 2020
10.26434/chemrxiv.11493132.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

(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

, Authors: 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
Version undefined posted 02 January 2020
Posted
Jan 02, 2020
10.26434/chemrxiv.11494170.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Arijit Bag
Version undefined posted 02 January 2020
Posted
Jan 02, 2020
10.26434/chemrxiv.11494242.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fragment-Based Design of Mycobacterium Tuberculosis InhA Inhibitors

, Authors: Mohamad Sabbah, Vitor Mendes, Robert G. Vistal, David M. G. Dias, Monika Záhorszká, Katarina Mikušová, Jana Korduláková, Anthony Coyne, Tom. L. Blundell, Chris Abell
Version undefined posted 02 January 2020
Posted
Jan 02, 2020
10.26434/chemrxiv.10280849.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Inha Cho, Zhijun Jia, Frances H. Arnold
Version undefined posted 03 January 2020
Posted
Jan 03, 2020
10.26434/chemrxiv.7711418.v2
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Aristides Zdetsis
Version undefined posted 06 January 2020
Posted
Jan 06, 2020
10.26434/chemrxiv.11501376.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Maxim Ivanov, Sahil Gulania, Anna I. Krylov
Version undefined posted 06 January 2020
Posted
Jan 06, 2020
10.26434/chemrxiv.11502486.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Amit Mondal, Biswajit Bhattacharya, SUSOBHAN DAS, Surojit Bhunia, Rituparno Chowdhury, Somnath Dey, MALLA REDDY CHILLA
Version undefined posted 06 January 2020
Posted
Jan 06, 2020
10.26434/chemrxiv.11516544.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Gregory Anderson, Raghu Nath Behera, Ravi V. Gomatam
Version undefined posted 07 January 2020
Posted
Jan 07, 2020
10.26434/chemrxiv.7357244.v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Tomas Hardwick, Ahsanulhaq Qurashi, Bahareh Shirinfar, Nisar Ahmed
Version undefined posted 07 January 2020
Posted
Jan 07, 2020
10.26434/chemrxiv.11303666.v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Sukdev Bag, Sadhan Jana, Sukumar Pradhan, Suman Bhowmick, Nupur Goswami, Soumya Kumar Sinha, Debabrata Maiti
Version undefined posted 07 January 2020
Posted
Jan 07, 2020
10.26434/chemrxiv.11521827.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Braden Kelly, William Smith
Version undefined posted 07 January 2020
Posted
Jan 07, 2020
10.26434/chemrxiv.10031789.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electrochemical Deposition of Addressable N-Heterocyclic Carbene Monolayers

, Authors: Einav Amit, Shahar Dery, Suhong Kim, Anirban Roy, Qichi Hu, F. Dean Toste, Elad Gross
Version undefined posted 07 January 2020
Posted
Jan 07, 2020
10.26434/chemrxiv.11522418.v1
 
Category: Catalysis
,
Working Paper
, Title:

Enzymatic Synthesis of Polyesters: A QM/MM Study

, Authors: Pedro Figueiredo, Beatriz C. Almeida, Daniel F.A.R. Dourado, Andreia F. Sousa, Armando J.D. Silvestre, Alexandra Carvalho
Version undefined posted 07 January 2020
Posted
Jan 07, 2020
10.26434/chemrxiv.9638270.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Wei Su, Ruixiao Qiao, Xiaoli Zheng, Xia Tian, Jianrong Han, Shiming Fan, Qiushi Cheng, Shouxin Liu
Version undefined posted 07 January 2020
Posted
Jan 07, 2020
10.26434/chemrxiv.11494389.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Adapting CHMTRN (CHeMistry TRaNslator) for a New Use

, Authors: Philip Judson, Wolf Ihlenfeldt, Hitesh Patel, Nadya Tarasova, Marc Nicklaus
Version undefined posted 07 January 2020
Posted
Jan 07, 2020
10.26434/chemrxiv.11439984.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Guillaume Gouget, Morgane Pellerin, Lauriane Pautrot-d’Alençon, Thierry Le Mercier, Christopher B. Murray
Version undefined posted 07 January 2020
Posted
Jan 07, 2020
10.26434/chemrxiv.11494584.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Miloslav Pekař
Version undefined posted 07 January 2020
Posted
Jan 07, 2020
10.26434/chemrxiv.8217143.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 08 January 2020
Posted
Jan 08, 2020
10.26434/chemrxiv.11514774.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Ryosuke Ueki, Shota Hayashi, Masaya Tsunoda, Momoko Akiyama, Hanrui Liu, Tasuku Ueno, Yasuteru Urano, Shinsuke Sando
Version undefined posted 08 January 2020
Posted
Jan 08, 2020
10.26434/chemrxiv.11533506.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Putative Xestocyclamine A

, Authors: Zhanchao Meng, Alois Fürstner
Version undefined posted 08 January 2020
Posted
Jan 08, 2020
10.26434/chemrxiv.11535663.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Concise Total Synthesis of N¹⁴-Desacetoxytubulysin H

, Authors: Thimmalapura M. Vishwanatha, Ben Giepmans, Alexander Domling
Version undefined posted 08 January 2020
Posted
Jan 08, 2020
10.26434/chemrxiv.11536053.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Combining Automated Microfluidic Experimentation with Machine Learning for Efficient Polymerization Design

, Authors: Benjamin Rizkin, Albert Shkolnik, Neil Ferraro, Ryan L. Hartman
Version undefined posted 08 January 2020
Posted
Jan 08, 2020
10.26434/chemrxiv.11494428.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Kanchana Samarakoon, Mohammad Yazdanparast, Victor W. Day, Tendai Gadzikwa
Version undefined posted 08 January 2020
Posted
Jan 08, 2020
10.26434/chemrxiv.11482893.v2
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Takahiro Toma, Ryo Maezono, Kenta Hongo
Version undefined posted 08 January 2020
Posted
Jan 08, 2020
10.26434/chemrxiv.11515596.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

, Authors: Paul Kim, Robin Winter, Djork-Arné Clevert
Version undefined posted 08 January 2020
Posted
Jan 08, 2020
10.26434/chemrxiv.11523117.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 08 January 2020
Posted
Jan 08, 2020
10.26434/chemrxiv.11514189.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

σ-Bond Hydroboration of Cyclopropanes

, Authors: Hiroki Kondo, Shin Miyamura, Chisa Kobayashi, Arifin, Stephan Irle, Kenichiro Itami, Daisuke Yokogawa, Junichiro Yamaguchi
Version undefined posted 08 January 2020
Posted
Jan 08, 2020
10.26434/chemrxiv.11536392.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Labeling of Proteins for Single-Molecule Fluorescence Spectroscopy

, Authors: Franziska Zosel, Andrea Holla, Benjamin Schuler
Version undefined posted 08 January 2020
Posted
Jan 08, 2020
10.26434/chemrxiv.11537913.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Ioannis Stylianakis, Steve Scheiner, Isaiah Arkin, Nikolas Glykos, Antonios Kolocouris
Version undefined posted 08 January 2020
Posted
Jan 08, 2020
10.26434/chemrxiv.11536263.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Mercedes REGADIO, Nagaphani K Batchu, Koen Binnemans
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11536962.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Stereoelectronic Effects Impact Glycan Recognition

, Authors: Caitlin M. McMahon, Christine R. Isabella, Ian W. Windsor, Paul Kosma, R. T. Raines, Laura Kiessling
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11541927.v1
 
Category: Materials Science
,
Working Paper
, Title:

Ultrapermeable Thin Film Composite Membranes Enhanced via Doping MOF Nanosheets

, Authors: Min Liu, Ke Xie, MITCHELL NOTHLING, Lianhai Zu, qiang fu, PAUL WEBLEY, GREG QIAO
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11542431.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Nikolay Borodinov, Wan-Yu Tsai, Vladimir V. Korolkov, Nina Balke, Sergei Kalinin, Olga S. Ovchinnikova
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11542632.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Naonari Sakamoto, Yusaku F. Nishimura, Takamasa Nonaka, Masataka Ohashi, Nobuhiro Ishida, Kosuke Kitazumi, Yuichi Kato, Takeo Arai
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11547036.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

, Authors: Tsuyoshi Mita, Yu Harabuchi, Satoshi Maeda
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11550057.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalysis-Enabled Access to Cryptic Geldanamycin Oxides

, Authors: Margaret J. Hilton, Christopher Brackett, Brandon Q. Mercado, Brian S. J. Blagg, Scott Miller
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11550714.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Qing-Long Fu, Manabu Fujii, Thomas Riedel
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.9917399.v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Manuel Salado, Michael Andresini, Peng Huang, Mohd Taukeer Khan, Fulvio Ciriaco, Samrana Kazim, Shahzada Ahmad
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11536884.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Strain Visualization for Strained Macrocycles

, Authors: Curtis Colwell, Tavis Price, Tim Stauch, Ramesh Jasti
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11555814.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Whitney Ong, Ron Smaldone, Sheel Dodani
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11556300.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Towards Triptycene Functionalization and Triptycene-linked Porphyrin Arrays

, Authors: Gemma Locke, Keith Flanagan, Mathias O.. Senge
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11538933.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Sean Reilly, Frank Bennett, Patrick Fier, Sumei Ren, Neil A. Strotman
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11553597.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11558310.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Robert Stepic, Lara Jurković, Ksenia Klementyeva, Marko Ukrainczyk, Matija Gredičak, David Matthew Smith, Damir Kralj, Ana-Sunčana Smith
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11558430.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Bismuthanylstibanes

, Authors: Katherine Marczenko, Saurabh Chitnis
Version undefined posted 09 January 2020
Posted
Jan 09, 2020
10.26434/chemrxiv.11542503.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Xe···OCS: Relatively Straightforward?

, Authors: Peter Kraus, Daniel A. Obenchain, Sven Herbers, Dennis Wachsmuth, Irmgard Frank, Jens-Uwe Grabow
Version undefined posted 10 January 2020
Posted
Jan 10, 2020
10.26434/chemrxiv.11555580.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 10 January 2020
Posted
Jan 10, 2020
10.26434/chemrxiv.11559531.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Expressed Protein Ligation Without Intein

, Authors: Yuchen Qiao, Ge Yu, Xiaoyan Wang, Kaci C. Kratch, Wesley Wei Wang, Jared S. Morse, Sunshine Z. Leeuwon, Wenshe Liu
Version undefined posted 10 January 2020
Posted
Jan 10, 2020
10.26434/chemrxiv.11559693.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Competitive Interactions at Electrolyte/Octanol Interfaces - A Molecular Perspective

, Authors: Nitesh Kumar, Michael J. Servis, Zhu Liu, Aurora Clark
Version undefined posted 10 January 2020
Posted
Jan 10, 2020
10.26434/chemrxiv.11556132.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Yufan Wu, Stephen Fried, Steven Boxer
Version undefined posted 10 January 2020
Posted
Jan 10, 2020
10.26434/chemrxiv.11559660.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Mauro Satta, Antonella Cartoni, Daniele Catone, Mattea Carmen Castrovilli, Paola Bolognesi, Nicola Zema, Lorenzo Avaldi
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.10084715.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Haijian Yang, Dong Xing
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11569260.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Arnab Chaudhuri, Koen P. L. Kuijpers, Raoul Hendrix, Jasper Hacking, Parimala Shivaprasad, Emma A. C. Emanuelsson, Timothy Noel, John van der Schaaf
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11560224.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11560173.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Vojtech Kapras, Wyatt T. Slattery, Frederic Menard
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11556144.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Anna Davies, keegan fitzpatrick, Rick Betori, Karl Scheidt
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11573400.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Hatem M. Titi, Jean-Louis Do, Ashlee J. Howarth, Karthik Nagapudi, Tomislav Friscic
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11577561.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Ryota Isshiki, Naomi Inayama, Kei Muto, Junichiro Yamaguchi
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11577816.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Daniel Bůžek, Soňa Ondrušová, Jan Hynek, Petr Kovář, Kamil Lang, Jan Rohlíček, Jan Demel
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11584458.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Yaoqiu Zhu, Elkin L. Romero, Kolluru Srinivas, Elizabeth Noriega
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11560137.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Cristina Maquilón, Bart Limburg, Victor Laserna, Diego Garay-Ruiz, Joan González Fabra, Carles Bo, Marta Martinez Belmonte, Eduardo C. Escudero Adán, Arjan. W. Kleij
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11558202.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dewar Benzenoids Discovered In Carbon Nanobelts

, Authors: Magnus Hanson-Heine, David Rogers, Simon Woodward, Jonathan D Hirst
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11559102.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Aristides Zdetsis
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.10299062.v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Gaurav Kumar, Dongxia Liu, Dandan Xu, Limin Ren, Michael Tsapatsis, Paul Dauenhauer
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11576904.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Thermal Conductivity of Polyelectrolytes with Different Counterions

, Authors: xingfei wei, RUIMIN MA, Tengfei Luo
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11585601.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Hendrik Heenen, Joseph Gauthier, Henrik Høgh Kristoffersen, Thomas Ludwig, Karen Chan
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11586363.v1
 
Category: Polymer Science
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Single Crystal of a One-dimensional Covalent Organic Framework

, Authors: 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
Version undefined posted 13 January 2020
Posted
Jan 13, 2020
10.26434/chemrxiv.11586510.v1
 
Category: Biological and Medicinal Chemistry
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RNA Phosphorothioate Modification in Prokaryotes and Eukaryotes

, Authors: Ying Wu, Yaning Tang, xiaolong dong, Ya Ying Zheng, Phensinee Haruehanroengra, song mao, Qishan Lin, Jia Sheng
Version undefined posted 14 January 2020
Posted
Jan 14, 2020
10.26434/chemrxiv.11574099.v2
 
Category: Physical Chemistry
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Working Paper
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Hierarchical Assembly Pathways of Spermine Induced Tubulin Conical-Spiral Architectures

, Authors: Raviv Dharan, Asaf Shemesh, Abigail Millgram, Yael Levi-Kalisman, Israel Ringel, Uri Raviv
Version undefined posted 14 January 2020
Posted
Jan 14, 2020
10.26434/chemrxiv.11353166.v2
 
Category: Catalysis
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Working Paper
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Exploring Homogeneous Conditions for Mild Buchwald-Hartwig Amination in Batch and Flow

, Authors: Saeed K. Kashani, Jacob E. Jessiman, Stephen Newman
Version undefined posted 14 January 2020
Posted
Jan 14, 2020
10.26434/chemrxiv.10094048.v2
 
Category: Analytical Chemistry
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Electrodeposition of Silver Amalgam Particles on Screen-Printed Silver Electrodes in Voltammetric Detection of 4-Nitrophenol and Artificial Nucleosides dTPT3 and d5SICS

, Authors: Havranova Pavlina, Lukas Fojt, Lukas Kejik, Tomáš Šikola, Miroslav Fojta, Ales Danhel
Version undefined posted 17 January 2020
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Jan 17, 2020
10.26434/chemrxiv.11590863.v1
 
Category: Catalysis
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The Quest for the Ideal Base: Rational Design of a Nickel Precatalyst Enables Mild, Homogeneous C–N Cross-Coupling

, Authors: Richard Liu, Joseph Dennis, Stephen L. Buchwald
Version undefined posted 17 January 2020
Posted
Jan 17, 2020
10.26434/chemrxiv.11592018.v1
 
Category: Nanoscience
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Controlling the Morphology of Copper-Silica Nanocomposites from Laser Ablation in Liquid

, Authors: Mallory John, Katharine Tibbetts
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Posted
Jan 17, 2020
10.26434/chemrxiv.11591973.v1
 
Category: Theoretical and Computational Chemistry
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Cell Morphology-Guided De Novo Hit Design by Conditioning Generative Adversarial Networks on Phenotypic Image Features

, Authors: Oscar Méndez-Lucio, Paula Andrea Marin Zapata, Joerg Wichard, David Rouquié, Djork-Arné Clevert
Version undefined posted 17 January 2020
Posted
Jan 17, 2020
10.26434/chemrxiv.11594067.v1
 
Category: Inorganic Chemistry
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Working Paper
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Isolation of a Bimetallic Cobalt(III) Nitride and Examination of its Hydrogen Atom Abstraction Chemistry and Reactivity Towards H2

, Authors: Debabrata Sengupta, Christian Sandoval-Pauker, Emily Schueller, Angela M. Encerrado-Manriquez, Alejandro J. Metta-Magaña, Wen-Yee Lee, Ram Seshadri, Balazs Pinter, Skye Fortier
Version undefined posted 17 January 2020
Posted
Jan 17, 2020
10.26434/chemrxiv.11562144.v1
 
Category: Catalysis
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Working Paper
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Mildly Acidic Aluminosilicate Catalysts for Stable Performance in Ethanol Dehydration

, Authors: Ales Styskalik, Vit Vykoukal, Luca Fusaro, Carmela Aprile, Damien Debecker
Version undefined posted 17 January 2020
Posted
Jan 17, 2020
10.26434/chemrxiv.11594778.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

, Authors: Edmund Doerkson, Ryan Fortenberry
Version undefined posted 17 January 2020
Posted
Jan 17, 2020
10.26434/chemrxiv.11594841.v1
 
Category: Biological and Medicinal Chemistry
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Comparative structural analysis of 20S proteasome ortholog protein complexes by native mass spectrometry

, Authors: 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
Version undefined posted 17 January 2020
Posted
Jan 17, 2020
10.26434/chemrxiv.11560188.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Using Collective Knowledge to Assign Oxidation States

, Authors: Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit
Version undefined posted 17 January 2020
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Jan 17, 2020
10.26434/chemrxiv.11604129.v1
 
Category: Energy
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Partially Graphitized Iron-Carbon Hybrid Composite as Electrochemical Supercapacitor Material

, Authors: Sai Rashmi M., Ashish Singh, Chandra sekhar Rout, Akshaya Samal, Manav Saxena
Version undefined posted 17 January 2020
Posted
Jan 17, 2020
10.26434/chemrxiv.11369673.v2
 
Category: Theoretical and Computational Chemistry
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Cheminformatics Modeling of Closantel Analogues for Treating River Blindness

, Authors: Melaine A. Kuenemann, Phyo Phyo Zin, Sravya Kuchibhotla, Denis Fourches
Version undefined posted 17 January 2020
Posted
Jan 17, 2020
10.26434/chemrxiv.11606019.v1
 
Category: Materials Science
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Working Paper
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Dynamic pH responsivity of triazole-based self-immolative linkers

, Authors: Derrick Roberts, Ben S. Pilgrim, Tristan Dell, Molly Stevens
Version undefined posted 17 January 2020
Posted
Jan 17, 2020
10.26434/chemrxiv.10013078.v3
 
Category: Biological and Medicinal Chemistry
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Design of Potent Mincle Signalling Agonists Based on an Alkyl b- Glucoside Template

, Authors: DYLAN SMITH, Yuki Hosono, Masahiro Nagata, Sho Yamasaki, Spencer Williams
Version undefined posted 17 January 2020
Posted
Jan 17, 2020
10.26434/chemrxiv.10567097.v1
 
Category: Energy
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Insights into the Carbon Balance for CO2 Electroreduction on Cu using Gas Diffusion Electrode Reactor Designs

, Authors: Ming Ma, Ezra Lee Clark, Kasper T. Therkildsen, Sebastian Dalsgaard, Ib Chorkendorff, Brian Seger
Version undefined posted 17 January 2020
Posted
Jan 17, 2020
10.26434/chemrxiv.11365136.v1
 
Category: Materials Science
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Working Paper
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Multiphase Complex Coacervate Droplets

, Authors: Tie-Mei Lu, Evan Spruijt
Version undefined posted 17 January 2020
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Jan 17, 2020
10.26434/chemrxiv.9995078.v2
 
Category: Organic Chemistry
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Working Paper
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Time-Resolved Decarboxylative Alkyl Coupling Promoted by NADH and Blue Light

, Authors: Rajdip Chowdhury, Zhunzhun Yu, Stefanie V. Kohlhepp, Xiang Yin, Abraham Mendoza
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11618202.v1
 
Category: Organic Chemistry
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Working Paper
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Chlorosphaerolactylates A-D: The Natural Chlorinated Lactylates Isolated from the Portuguese Cyanobacterium Sphaerospermopsis Sp. LEGE 00249

, Authors: Ignacio Gutiérrez-del-Río, Nelly B. de Fraissinette, Raquel Castelo-Branco, Flavio Oliveira, João Morais, Saúl Redondo-Blanco, Claudio J. Villar, María José Iglesias, Raquel G. Soengas, Virginio Cepas, Yuly López Cubillos, Giacomo Sampietro, Liliana Rodolfi, Felipe Lombó, Sara M. Soto González, Fernando López Ortiz, Vitor M. Vasconcelos, Mariana Reis
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11619873.v1
 
Category: Organic Chemistry
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Working Paper
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Catalytic Hydroetherification of Unactivated Alkenes Enabled by Proton-Coupled Electron Transfer

, Authors: Elaine Tsui, Anthony J. Metrano, Yuto Tsuchiya, Robert Knowles
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11619936.v1
 
Category: Physical Chemistry
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Working Paper
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Coherent Phonon Catalysts: Lattice Vibrations Drive a Photoinduced Phase Transition in a Molecular Crystal

, Authors: Christopher Rich, Renee Frontiera
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11625750.v1
 
Category: Materials Science
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Working Paper
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Pigmentation Chemistry and Radical-Based Collagen Degradation in Alkaptonuria and Osteoarthritic Cartilage

, Authors: Wing Ying Chow, Brendan P Norman, Norman Roberts, Lakshminarayan Ranganath, Christian Teutloff, Robert Bittl, Melinda J. Duer, James Gallagher, Hartmut Oschkinat
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11590950.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins

, Authors: Jyoti Rani, Vratta Grover, Swati Dhamija, Hatem M. Titi, Ranjan Patra
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.8866397.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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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

, Authors: Andrew Rosen, M. Rasel Mian, Timur Islamoglu, Haoyuan Chen, Omar Farha, Justin Notestein, Randall Q. Snurr
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.10316681.v2
 
Category: Materials Science
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Working Paper
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Protein-Responsive Protein-Release of Supramolecular/polymer Hydrogel Composite Integrating Enzyme Activation Systems

, Authors: Hajime Shigemitsu, Ryou Kubota, Keisuke Nakamura, Tomonobu Matsuzaki, Saori Minami, Kenji Urayama, Itaru Hamachi
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11626266.v1
 
Category: Analytical Chemistry
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Working Paper
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Using Collision Cross Section Distributions to Assess the Distribution of Collision Cross Section Values

, Authors: Aidan France, Lukasz Migas, Eleanor Sinclair, Bruno Bellina, Perdita Barran
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.8241395.v2
 
Category: Inorganic Chemistry
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Working Paper
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A Lattice Dynamical Approach for Finding the Lithium Superionic Conductor Li3ErI6

, Authors: Roman Schlem, Tim Bernges, Cheng Li, Marvin Kraft, Nicolo Minafra, Wolfgang Zeier
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Posted
Jan 20, 2020
10.26434/chemrxiv.11627451.v1
 
Category: Materials Science
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Working Paper
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Universal Scaling and Real-Time Monitoring of the Production of Liquid Exfoliated Graphene

, Authors: Jason Stafford, Nwachukwu Uzo, Usmaan Farooq, Silvia Favero, Si Wang, Hseuh-Hung Chen, Anouk L'Hermitte, Camille Petit, Omar Matar
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11628267.v1
 
Category: Inorganic Chemistry
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Working Paper
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Synthesis, Modular Composition, and Electrochemical Properties of Lamellar Iron SulfidesSynthesis, Modular Composition, and Electrochemical Properties of Lamellar Iron Sulfides

, Authors: Noah E. Horwitz, Elena V. Shevchenko, Jehee Park, Eungje Lee, Jiaze Xie, Alexander S. Filatov, John Anderson
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.10312529.v2
 
Category: Analytical Chemistry
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Working Paper
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Pine Rosin as a Toxic Cannabis Extract Adulterant

, Authors: Jiries Meehan-Atrash, Robert Strongin
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Posted
Jan 20, 2020
10.26434/chemrxiv.11634303.v1
 
Category: Physical Chemistry
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Working Paper
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Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

, Authors: Sharma Yamijala, Ravindra Shinde, Bryan Wong
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11634348.v1
 
Category: Materials Science
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Working Paper
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CaCl2-Activated Carbon Nitride: Hierarchically Porous Carbons with Ultrahigh Nitrogen Content for Selective CO2 Adsorption

, Authors: James Burrow, Joshua P. Pender, Joseph Guerrera, Bryan Wygant, John Ehren Eichler, Dave Calabro, C. Buddie Mullins
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11634375.v1
 
Category: Physical Chemistry
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Working Paper
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On the Terrestrial Gravitational Bending of Quantum Fields during Optics, Enzymatics and Catalyses of Biomolecular and Nanoscale Chemical Reactions

, Authors: Reginald Little
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11634786.v1
 
Category: Polymer Science
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Working Paper
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Incorporation of Indole Significantly Improves the Transfection Efficiency of Guanidinium-Containing Poly(methacrylamide)s

, Authors: Ceren Cokca, Leon Zartner, Ilja tabujew, Dagmar Fischer, Kalina Peneva
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11635620.v1
 
Category: Biological and Medicinal Chemistry
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Artemisinin-Derivative-NHC-gold(I)-Hybrid with Enhanced Cytotoxic Activity Through Inhibiting NRF2 Transcriptional Activity

, Authors: Chen Zhang, Pierre-Yves Fortin, Guillaume Barnoin, Xue Qin, Xing Wang, Alvaro Fernandez Alvarez, Christian Bijani, Marie-Lise Maddelein, Catherine Hemmert, Olivier CUVILLIER, Heinz Gornitzka
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11629113.v1
 
Category: Organometallic Chemistry
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Working Paper
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Solving the Challenging Synthesis of Highly Cytotoxic Silver Complexes Bearing Sterically Hindered NHC Ligands with Mechanochemistry

, Authors: Audrey Beillard, François Quintin, jeremie gatignol, Pascal Retailleau, Jean-Luc Renaud, Sylvain Gaillard, Thomas-Xavier Métro, Frédéric Lamaty, Xavier Bantreil
Version undefined posted 20 January 2020
Posted
Jan 20, 2020
10.26434/chemrxiv.11591466.v1
 
Category: Physical Chemistry
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Working Paper
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Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

, Authors: Basmah H. Allehyani, Walid I. Hassan, Saadullah Aziz, Rifaat H. Hilal, Oliver Kühn, Sergey I. Bokarev
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11378643.v2
 
Category: Catalysis
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Working Paper
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Photochemically-Mediated Nickel-Catalyzed Synthesis of N-(Hetero)aryl Sulfamides

, Authors: R. Thomas Simons, Georgia Scott, Anastasia Gant Kanegusuku, Jennifer Roizen
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11456118.v2
 
Category: Materials Science
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Working Paper
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Continuous Flow Synthesis of ZIF-8 Biocomposites with Tuneable Particle Size

, Authors: Francesco Carraro, Jason D. Williams, Mercedes Linares-Moreau, chiara parise, Weibin Liang, Heinz Amenitsch, Christian Doonan, C. Oliver Kappe, paolo falcaro
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11637759.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

, Authors: Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11638383.v1
 
Category: Organic Chemistry
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Working Paper
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Fluorescence of BODIPY Dyes in Gas Phase at near Ambient Conditions

, Authors: Kseniya A. Mariewskaya, Denis Larkin, Yuri Samoilichenko, Vladimir Korshun, Alex Ustinov
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11639931.v1
 
Category: Organic Chemistry
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Working Paper
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Enantiodivergent Formation of C–P Bonds: Synthesis of P-Chiral Phosphines and Methyl-phosphonate Oligonucleotides

, Authors: Dongmin Xu, Nazaret Rivas-Bascón, Natalia M. Padial, Kyle W. Knouse, Bin Zheng, Julien C. Vantourout, Michael A. Schmidt, Martin Eastgate, Phil Baran
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11639985.v1
 
Category: Organic Chemistry
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Working Paper
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Mechanochemical Synthesis of Short DNA Fragments

, Authors: James Thorpe, Daniel O'Reilly, Tomislav Friscic, Masad J. Damha
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11608782.v2
 
Category: Physical Chemistry
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Working Paper
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Anomalously High Proton Conduction of Interfacial Water

, Authors: Vasily Artemov, Ece Uykur, Pavel Kapralov, Alexei Kiselev, Keith Stevenson, Henni Ouerdane, Martin Dressel
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11647668.v1
 
Category: Organic Chemistry
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Working Paper
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Enantio- and Diastereoselective Synthesis of Homoallylic α-Trifluoromethyl Amines by Catalytic Hydroalkylation of Dienes

, Authors: Chibueze I. Onyeagusi, Xinxin Shao, Steven Malcolmson
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11653143.v1
 
Category: Organic Chemistry
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Working Paper
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Robust Synthesis of NIR-Emissive P-Rhodamine Fluorophores

, Authors: Maria Sauer, Veselin Nasufovic, Hans-Dieter Arndt, Ivan Vilotijevic
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11653260.v1
 
Category: Polymer Science
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Working Paper
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Chemoselective Ring-Opening Polymerization of Bio-Renewable α-Methylene-γ-Butyrolactone via an Organophosphazene/urea Binary Synergistic Catalytic System Toward a Sustainable Polyester

, Authors: Yong Shen, Wei Xiong, YongZheng Li, ZhiChao Zhao, Hua Lu, Zhibo Li
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11653470.v1
 
Category: Physical Chemistry
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Working Paper
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SAMPL6 Host-Guest Binding Affinities and Binding Poses from Spherical-Coordinates-Biased Simulations

, Authors: Zhaoxi Sun, Qiaole He, Xiao Li, Zhengdan Zhu
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11472639.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

, Authors: Gloria Capano, Francesco Ambrosio, Stavroula Kampouri, Kyriakos Stylianou, Alfredo Pasquarello, Berend Smit
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11656494.v1
 
Category: Catalysis
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Working Paper
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Computationally-Guided Investigation of Dual Amine/pi Lewis Acid Catalysts for Direct Additions of Aldehydes and Ketones to Unactivated Alkenes and Alkynes

, Authors: Eric Greve, Jacob D. Porter, Chris Dockendorff
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.7538114.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction

, Authors: Wesley Wei Qian, Nathan T. Russell, Claire L. W. Simons, Yunan Luo, Martin D. Burke, Jian Peng
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11659563.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Active Coacervate Droplets as a Model for Membraneless Organelles and a Platform Towards Synthetic Life

, Authors: Carsten Donau, Fabian Späth, Marilyne Sosson, Brigitte Kriebisch, Fabian Schnitter, Marta Tena-Solsona, Hyun-Seo Kang, Elia Salibi, Michael Sattler, Hannes Mutschler, Job Boekhoven
Version undefined posted 21 January 2020
Posted
Jan 21, 2020
10.26434/chemrxiv.11648598.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Discovery of Novel Chemical Reactions by Deep Generative Recurrent Neural Network

, Authors: William Bort, Igor I. Baskin, Pavel Sidorov, Gilles Marcou, Dragos Horvath, Timur Madzhidov, Alexandre Varnek, Timur Gimadiev, Ramil Nugmanov, Artem Mukanov
Version undefined posted 22 January 2020
Posted
Jan 22, 2020
10.26434/chemrxiv.11635929.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Synthesis and Pharmacokinetic Study of a 11C-Labeled Cholesterol 24-Hydroxylase Inhibitor Using ‘In-Loop’ [11C]CO2 Fixation Method

, Authors: Zhen Chen, Jiahui Chen, Natalia Mast, Jian Rong, Xiaoyun Deng, Tuo Shao, Hualong Fu, Qingzhen Yu, Jiyun Sun, Yihan Shao, Lee Josephson, Thomas Lee Collier, Irina Pikuleva, Steven Liang
Version undefined posted 22 January 2020
Posted
Jan 22, 2020
10.26434/chemrxiv.11597133.v1
 
Category: Organic Chemistry
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Working Paper
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Active Metal Template Synthesis and Thermal Actuation of a Nanohoop [c2]Daisy Chain Rotaxane

, Authors: Jeff Van Raden, Nanette N. Jarenwattananon, Lev N. Zakharov, Ramesh Jasti
Version undefined posted 22 January 2020
Posted
Jan 22, 2020
10.26434/chemrxiv.11663754.v1
 
Category: Inorganic Chemistry
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Working Paper
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Lewis Acid Coordination Redirects S-Nitrosothiol Reduction

, Authors: Valiallah Hosseininasab, Alison C. McQuilken, Abolghasem (Gus) Bakhoda, Jeffery A. Bertke, Qadir K. Timerghazin, Timothy H. Warren
Version undefined posted 22 January 2020
Posted
Jan 22, 2020
10.26434/chemrxiv.11663850.v1
 
Category: Organic Chemistry
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Working Paper
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Design of Boradecarboxylation Reaction

, Authors: Yuji Naruse, Atsushi Takamori, Kenji Oda
Version undefined posted 22 January 2020
Posted
Jan 22, 2020
10.26434/chemrxiv.11665728.v1
 
Category: Analytical Chemistry
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Working Paper
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Luminescence Detection of Latent Fingermarks on Non-porous Surfaces with Heavy-Metal-Free Quantum Dots

, Authors: Sorour Shahbazi, Rhiannon Boseley, Braden Grant, Dechao Chen, Thomas Becker, Oluwasesan Adegoke, Niamh Nic Daeid, Guohua Jia, Simon W. Lewis
Version undefined posted 22 January 2020
Posted
Jan 22, 2020
10.26434/chemrxiv.8972216.v3
 
Category: Physical Chemistry
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Working Paper
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Cationic Biphotonic Lanthanide Luminescent Bioprobes Based on Functionalized Cross-Bridged Cyclam Macrocycles

, Authors: Jonathan Mendy, Amandine Roux, Jean-Christophe Mulatier, Alain Duperray, Alexei Grichine, Yannick Guyot, Sophie Brasselet, François Riobé, Chantal Andraud, Boris Le Guennic, Véronique Patinec, Raphael Tripier, Maryline Beyler, Olivier MAURY, Anh Thy Bui, Damien Curton
Version undefined posted 22 January 2020
Posted
Jan 22, 2020
10.26434/chemrxiv.11591835.v1
 
Category: Materials Science
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Working Paper
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A Mechanistic Understanding of Non-Classical Crystal Growth in Hydrothermally Synthesized Sodium Yttrium Fluoride Nanowires

, Authors: Alex Bard, Xuezhe Zhou, Xiaojing Xia, Guomin Zhu, Matthew Lim, Seung Min Kim, Matthew Johnson, Justin Kollman, Matthew Marcus, Steven Spurgeon, Daniel Perea, Arun Devaraj, Jaehun Chun, James De Yoreo, Peter Pauzauskie
Version undefined posted 22 January 2020
Posted
Jan 22, 2020
10.26434/chemrxiv.10029599.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Chemical targeting of voltage sensitive dyes to specific cells and molecules in the brain

, Authors: Tomas Fiala, Jihang Wang, Matthew Dunn, Peter Šebej, Se Joon Choi, Ekeoma Nwadibia, Eva Fialova, Diana M. Martinez, Claire E. Cheetham, Keri J. Fogle, Michael J. Palladino, Zachary Freyberg, David Sulzer, Dalibor Sames
Version undefined posted 22 January 2020
Posted
Jan 22, 2020
10.26434/chemrxiv.6955355.v2
 
Category: Inorganic Chemistry
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Working Paper
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See-Saw Shaped Dy(III) Single-Molecule Magnets with High Anisotropy Barriers

, Authors: Katie L. M. Harriman, Jesse Murillo, Elizaveta A. Suturina, Skye Fortier, Muralee Murugesu
Version undefined posted 22 January 2020
Posted
Jan 22, 2020
10.26434/chemrxiv.11673927.v1
 
Category: Materials Science
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Working Paper
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Phosphonate Metal-Organic Frameworks: A Novel Family of Semiconductors

, Authors: Konrad Siemensmeyer, Craig A. Peeples, Patrik Tholen, Bünyemin Çoşut, Gabriel Hanna, Gündoğ Yücesan
Version undefined posted 22 January 2020
Posted
Jan 22, 2020
10.26434/chemrxiv.11671806.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Competitive Binding of HIF-1α and CITED2 to the TAZ1 Domain of CBP from Molecular Simulations

, Authors: Irene Ruiz-Ortiz, David De Sancho
Version undefined posted 22 January 2020
Posted
Jan 22, 2020
10.26434/chemrxiv.11671905.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Active Learning of Many-Body Configuration Space: Application to the Cs+–water MB-nrg Potential Energy Function as a Case Study

, Authors: Yaoguang Zhai, Alessandro Caruso, Sicun Gao, Paesani Lab
Version undefined posted 23 January 2020
Posted
Jan 23, 2020
10.26434/chemrxiv.11678400.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Variance of Atomic Coordinates as a Dynamical Metric to Distinguish Proteins and Protein-Protein Interactions in Molecular Dynamics Simulations

, Authors: Sanjoy Paul, Sri Rama Koti Ainavarapu, Ravindra Venkatramani
Version undefined posted 23 January 2020
Posted
Jan 23, 2020
10.26434/chemrxiv.11684367.v1
 
Category: Materials Science
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Working Paper
, Title:

Ring-Opening Metathesis Polymerization Derived Hierarchically Porous Carbon-Foams

, Authors: Sebastijan Kovačič, Nadejda B. Matsko, Katharina Gruber, Stefan Koller, Christian Slugovc
Version undefined posted 23 January 2020
Posted
Jan 23, 2020
10.26434/chemrxiv.11674041.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Cyclic Ion Mobility – Collision Activation Experiments Elucidate Protein Behaviour in the Gas-Phase

, Authors: Charles Eldrid, Jakub Ujma, Hannah Britt, Tristan Cragnolini, Symeon Kalfas, Dale Cooper-Shepherd, nick tomczyk, Kevin Giles, mike morris, Rehana Akter, Daniel Raleigh, Konstantinos Thalassinos
Version undefined posted 23 January 2020
Posted
Jan 23, 2020
10.26434/chemrxiv.11687100.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture

, Authors: Patrick Kimber, Felix Plasser
Version undefined posted 23 January 2020
Posted
Jan 23, 2020
10.26434/chemrxiv.11559819.v2
 
Category: Nanoscience
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Working Paper
, Title:

Highly Active Deficient Ternary Sulfide Photoanode for Photoelectrochemical Water Splitting

, Authors: Haimei Wang, Yuguo Xia, Haiping Li, Xiang Wang, Yuan Yu, Xiuling Jiao, Dairong Chen
Version undefined posted 23 January 2020
Posted
Jan 23, 2020
10.26434/chemrxiv.11688291.v1
 
Category: Materials Science
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Working Paper
, Title:

Can 3D Electron Diffraction Provide Accurate Atomic Structures of Metal-Organic Frameworks?

, Authors: Zhehao Huang, meng ge, Francesco Carraro, Christian Doonan, paolo falcaro, Xiaodong Zou
Version undefined posted 23 January 2020
Posted
Jan 23, 2020
10.26434/chemrxiv.11688270.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

In-Source CID Ramping (InCIDR) and Co-Variant Ion Analysis of Hydrophilic Interaction Chromatography (HILIC) Metabolomics

, Authors: Xiaoyang Su, Eric Chiles, Sara Maimouni, Fredric Wondisford, Wei-Xing zong, Chi Song
Version undefined posted 23 January 2020
Posted
Jan 23, 2020
10.26434/chemrxiv.11676174.v1
 
Category: Catalysis
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Working Paper
, Title:

Conditional Copper-Catalyzed Azide Alkyne Cycloaddition by Catalyst Encapsulation

, Authors: Tobias Brevé, Mike Filius, Can Araman, Michelle van der Helm, Peter-Leon Hagedoorn, Chirlmin Joo, Sander I. van Kasteren, Rienk Eelkema
Version undefined posted 23 January 2020
Posted
Jan 23, 2020
10.26434/chemrxiv.11688795.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Β-Galactosidase-Catalyzed Fluorescent Reporter Labeling of Living Cells for Sensitive Detection of Cell Surface Antigens

, Authors: Katsuya Noguchi, Takashi Shimomura, Yuya Ohuchi, Munetaka Ishiyama, Masanobu Shiga, Takeshi Mori, Yoshiki Katayama, Yuichiro Ueno
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11691780.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

, Authors: Jakob Seibert, Benoît CHAMPAGNE, Stefan Grimme, Marc de Wergifosse
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11695674.v1
 
Category: Catalysis
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Working Paper
, Title:

Palladium Catalyzed Stereoselective Arylation of Biocatalytically Derived Cyclic 1,3-Dienes: Chirality Transfer via a Heck-Type Mechanism

, Authors: Andrew J. Paterson, Petter Dunås, Martin Rahm, Per-Ola Norrby, Gabriele Kociok-Kohn, Simon E. Lewis, Nina Kann
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.10315451.v2
 
Category: Catalysis
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Working Paper
, Title:

A Structurally Robust Chiral Borate Ion: Molecular Design, Synthesis, and Asymmetric Catalysis

, Authors: Daisuke Uraguchi, Fumito Ueoka, Naoya Tanaka, Tomohito Kizu, Wakana Takahashi, Takashi Ooi
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11697852.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Ionization of Water as an Effect of Quantum Delocalization at Aqueous Electrode Interfaces

, Authors: Jinggang Lan, Vladimir V. Rybkin, Marcella Iannuzzi
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11697864.v1
 
Category: Nanoscience
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Working Paper
, Title:

Fullerenes and PAHs: A Novel Model Explains their Formation via Sequential Cycloaddition Reactions Involving C2 Dimers

, Authors: Sylvain Smadja
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.10062365.v4
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Spectral Deep Learning for Prediction and Prospective Validation of Functional Groups

, Authors: Jonathan Fine, Anand Rasjashekar, Krupal P. Jethava, Gaurav Chopra
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.8081924.v2
 
Category: Catalysis
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Working Paper
, Title:

Carboxylated Chitosan Nanocrystals: Novel Synthetic Route and Application as Superior Support for Gold-Catalyzed Reactions

, Authors: Tony Jin, Davis Kurdyla, Sabahudin Hrapovic, Alfred Leung, Sophie Régnier, Yali Liu, Audrey Moores, Edmond Lam
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11691852.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Assessing the Performance of Density Functional Theory Methods on the Prediction of Low-Frequency Vibrational Spectra

, Authors: Peter Banks, Zihui Song, Michael Ruggiero
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11701854.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

A Biocompatible Fluorescent Probe for the Selective Detection of Amyloid Fibrils

, Authors: Anirban Das, Tanoy Dutta, Laxmikant Gadhe, Apurba Koner, Ishu Saraogi
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11705415.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Protic Ionic Liquid-Derived Coordination Polymer Glass for Anhydrous Proton Conductor with Moldability

, Authors: Tomohiro Ogawa, Kazuki Takahashi, Sanjog S. Nagarkar, Koji Ohara, You-Lee Hong, Yusuke Nishiyama, Satoshi Horike
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11708136.v1
 
Category: Chemical Education
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Working Paper
, Title:

Using the Chemistry of Pharmaceuticals to Introduce Sustainable Chemistry and Systems Thinking in General Chemistry

, Authors: Tom Holme
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11623509.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Predicting Binding from Screening Assays with Transformer Network Embeddings

, Authors: Paul Morris, Rachel St Clair, Elan Barenholtz, William Edward Hahn
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11625885.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

QSPR Models for Predicting Critical Micelle Concentration of Gemini Cationic Surfactants Combining Machine-Learning Methods and Molecular Descriptors

, Authors: Ely Setiawan, Mudasir Mudasir, Karna Wijaya
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11626068.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

DenseCPD: Improving the Accuracy of Neural-Network-Based Computational Protein Sequence Design with DenseNet

, Authors: Yifei Qi, John Z.H. Zhang
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11626098.v1
 
Category: Materials Science
,
Working Paper
, Title:

Chemical Vapor Deposition of Sp2-Boron Nitride on Si(111) Substrates from Triethylboron and Ammonia: Effect of Surface Treatments

, Authors: Laurent Souqui, Henrik Pedersen, Hans Högberg
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11627946.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Tuning Mechanism through Buffer Dependence of Hydrogen Evolution Catalyzed by a Cobalt Mini-enzyme

, Authors: Jennifer Le, Georgios Alachouzos, Alison Frontier, Angela Lombardi, Kara Bren
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11629068.v1
 
Category: Materials Science
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Working Paper
, Title:

Spontaneous Aminolytic Cyclization and Self-Assembly of Dipeptide Methyl Esters in Water

, Authors: Charalampos Pappas, Nadeesha Wijerathne, Jugal Kishore Sahoo, Ankit Jain, Daniela Kroiss, Ivan R. Sasselli, Ana Pina, Ayala Lampel, Rein V. Ulijn
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11637312.v1
 
Category: Materials Science
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Working Paper
, Title:

Comment on ‘Multilayered Stable 2D Nano-Sheets of Ti2NTx MXene: Synthesis, Characterization, and Anticancer Activity’

, Authors: Yitong Guo, Qianku Hu, Libo Wang, Aiguo Zhou
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11653224.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Characterization of Frequency-Chirped Dynamic Nuclear Polarization in Rotating Solids

, Authors: Patrick Judge, Erika L. Sesti, Nicholas Alaniva, Edward P. Saliba, Lauren Price, Chukun Gao, Thomas Halbritter, Snorri Th. Sigurdsson, George B. Kyei, Alexander B. Barnes
Version undefined posted 24 January 2020
Posted
Jan 24, 2020
10.26434/chemrxiv.11663790.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cooperative and Synchronized Rotation in Motorized Porous Frameworks: Impact on Local and Global Transport Properties of Confined Fluids

, Authors: Jack D. Evans, Simon Krause, Ben L. Feringa
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.11708844.v1
 
Category: Energy
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Working Paper
, Title:

Accessing the Two-Electron Charge Storage Capacity of MnO2 in Mild Aqueous Electrolytes

, Authors: Mickaël Mateos, Nikolina Makivic, Yee-Seul Kim, Benoit Limoges, Véronique Balland
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.11709057.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

C2: More complicated than it sounds

, Authors: Robson de Farias
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.11708496.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.11709738.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

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

, Authors: Habib Azarabadi, Klaus S. Lackner
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.11678013.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

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

, Authors: 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
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.11364884.v2
 
Category: Inorganic Chemistry
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Working Paper
, Title:

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

, Authors: David Zanders, Goran Bačić, Dominique Leckie, Oluwadamilola Odegbesan, Jeremy M. Rawson, Jason Masuda, Anjana Devi, Sean Barry
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.11691825.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Colin K. Egan, Brandon B. Bizzarro, Marc Riera, Paesani Lab
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.11719821.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Julian Keupp, Johannes P. Dürholt, Rochus Schmid
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.11720679.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.11702439.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

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

, Authors: Roberto Boto, Francesca Peccati, Rubén Laplaza, chaoyu quan, Alessandra Carbone, Jean-Philip Piquemal, Yvon Maday, Julia Contreras-García
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.9831536.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Falk Hoffmann, Frans Mulder, Lars V. Schäfer
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.8982338.v5
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

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

, Authors: Jared S. Morse, Tyler Lalonde, Shiqing Xu, Wenshe Liu
Version undefined posted 27 January 2020
Posted
Jan 27, 2020
10.26434/chemrxiv.11728983.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Viivi H. A. Hirvonen, Adrian Mulholland, James Spencer, Marc W. van der Kamp
Version undefined posted 28 January 2020
Posted
Jan 28, 2020
10.26434/chemrxiv.11734074.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Simon Krause, Jack D. Evans, Volodymyr Bon, Irena Senkovska, François-Xavier Coudert, Daniel D. Többens, Dirk Wallacher, Nico Grimm, Stefan Kaskel
Version undefined posted 28 January 2020
Posted
Jan 28, 2020
10.26434/chemrxiv.11733408.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Charlie Wand, Maria Panoukidou, Annalaura Del Regno, Richard L. Anderson, Paola Carbone
Version undefined posted 28 January 2020
Posted
Jan 28, 2020
10.26434/chemrxiv.11734635.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Martin R. Busche, Thomas Leichtweiss, Carsten Fiedler, Thomas Drossel, Matthias Geiss, Manuel Weiß, Achim Kronenberger, Dominik A. Weber, Jürgen Janek
Version undefined posted 28 January 2020
Posted
Jan 28, 2020
10.26434/chemrxiv.11734740.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: François Lapointe, Martin Wolf, Kramer Campen, Yujin Tong
Version undefined posted 28 January 2020
Posted
Jan 28, 2020
10.26434/chemrxiv.11739819.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Hannah Bronner, Anna-Katharina Holzer, Alexander Finke, Marius Kunkel, Andreas Marx, Marcel Leist, Sebastian Polarz
Version undefined posted 28 January 2020
Posted
Jan 28, 2020
10.26434/chemrxiv.11742684.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

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

, Authors: Shubham Deolka, Orestes Rivada Wheelaghan, Sandra Aristizábal, Robert R. Fayzullin, Shrinwantu Pal, Kyoko Nozaki, Eugene Khaskin, Julia Khusnutdinova
Version undefined posted 29 January 2020
Posted
Jan 29, 2020
10.26434/chemrxiv.11742687.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Macrolactonization Driven by Supramolecular Interactions

, Authors: guillaume force, david leboeuf
Version undefined posted 29 January 2020
Posted
Jan 29, 2020
10.26434/chemrxiv.11743017.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

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

, Authors: Jacek Dziedzic, Arihant Bhandari, Lucian Anton, Chao Peng, James Womack, marjan famili, Denis Kramer, Chris-Kriton Skylaris
Version undefined posted 29 January 2020
Posted
Jan 29, 2020
10.26434/chemrxiv.11743071.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

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

, Authors: Michael Fischer
Version undefined posted 29 January 2020
Posted
Jan 29, 2020
10.26434/chemrxiv.11322875.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

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

, Authors: Lívia S. Mészáros, Pierre Ceccaldi, Marco Lorenzi, Holly J. Redman, Emanuel Pfitzner, Joachim Heberle, Moritz Senger, Sven T. Stripp, Gustav Berggren
Version undefined posted 29 January 2020
Posted
Jan 29, 2020
10.26434/chemrxiv.9778967.v2
 
Category: Nanoscience
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Working Paper
, Title:

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

, Authors: Cornelia Lanz, Moritz Schlötter, Nele Klinkenberg, Patricia Besirske, Sebastian Polarz
Version undefined posted 29 January 2020
Posted
Jan 29, 2020
10.26434/chemrxiv.11743773.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

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

, Authors: Oinam Meitei, Shannon Houck, Nicholas Mayhall
Version undefined posted 29 January 2020
Posted
Jan 29, 2020
10.26434/chemrxiv.11743788.v1
 
Category: Materials Science
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Working Paper
, Title:

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

, Authors: Alex Veinot, abrar al-rashed, J. Daniel Padmos, Mina R. Narouz, Paul A. Lummis, Christopher J. Baddeley, Cathleen Crudden, J. Hugh Horton
Version undefined posted 29 January 2020
Posted
Jan 29, 2020
10.26434/chemrxiv.11750253.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

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

, Authors: conor parks, Zied Gaieb, Rommie Amaro
Version undefined posted 29 January 2020
Posted
Jan 29, 2020
10.26434/chemrxiv.11750544.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

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

, Authors: Lucy van Dijk, Ruchuta Ardkhean, Mireia Sidera, Sedef Karabiyikoglu, Özlem Sari, Timothy D. W. Claridge, Robert Paton, Stephen P. Fletcher
Version undefined posted 29 January 2020
Posted
Jan 29, 2020
10.26434/chemrxiv.8208617.v2
 
Category: Organic Chemistry
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Working Paper
, Title:

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

, Authors: Chang-Sheng Wang, Sabrina Monaco, Anh Ngoc Thai, Md. Shafiqur Rahman, Chen Wang, Naohiko Yoshikai
Version undefined posted 30 January 2020
Posted
Jan 30, 2020
10.26434/chemrxiv.11760519.v1
 
Category: Polymer Science
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Working Paper
, Title:

Wavelength-Gated Photoreversible Polymerization and Topology Control

, Authors: Hendrik Frisch, Kai Mundsinger, Berwyck Poad, Stephen Blanksby, Christopher Barner-Kowollik
Version undefined posted 30 January 2020
Posted
Jan 30, 2020
10.26434/chemrxiv.11760552.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

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

, Authors: Matías R. Machado, Sergio Pantano
Version undefined posted 30 January 2020
Posted
Jan 30, 2020
10.26434/chemrxiv.9783155.v2
 
Category: Physical Chemistry
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Working Paper
, Title:

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

, Authors: Dmitrii A. Rakov, Fangfang Chen, Shammi A. Ferdousi, Hua Li, Thushan Pathirana, Alexandr Simonov, Patrick C. Howlett, Rob Atkin, Maria Forsyth
Version undefined posted 30 January 2020
Posted
Jan 30, 2020
10.26434/chemrxiv.11691714.v2
 
Category: Organic Chemistry
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Working Paper
, Title:

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

, Authors: Javier Mateos, Alberto Vega-Peñaloza, Pietro Franceschi, Francesco Rigodanza, Philip Andreetta, Xavier Companyó, Giorgio Pelosi, Marcella Bonchio, Andrea Sartorel, Luca Dell'Amico
Version undefined posted 30 January 2020
Posted
Jan 30, 2020
10.26434/chemrxiv.11743752.v1
 
Category: Polymer Science
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Working Paper
, Title:

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

, Authors: Emilia M. Grad, Isabell Tunn, Dion Voerman, Alberto S. de Léon, Roel Hammink, Kerstin Blank
Version undefined posted 30 January 2020
Posted
Jan 30, 2020
10.26434/chemrxiv.11763792.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

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

, Authors: Chi Y. Cheng, Josh E. Campbell, Graeme Day
Version undefined posted 30 January 2020
Posted
Jan 30, 2020
10.26434/chemrxiv.11763846.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 30 January 2020
Posted
Jan 30, 2020
10.26434/chemrxiv.11766528.v1
 
Category: Energy
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Working Paper
, Title:

Phendione-Transition Metal Complexes with Bipolar Redox for Lithium Batteries

, Authors: Alae Eddine Lakraychi, Simon De Kreijger, Deepak Gupta, Benjamin Elias, Alexandru Vlad
Version undefined posted 30 January 2020
Posted
Jan 30, 2020
10.26434/chemrxiv.11766567.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Wei Ding, Jinkui Chai, Junliang Wu, Naohiko Yoshikai
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11770092.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Protein-Templated Hit Identification via an Ugi Four-Component Reaction

, Authors: 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
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11769993.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

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

, Authors: Paul Iacomi, Bin Zheng, Simon Krause, Stefan Kaskel, Guillaume Maurin, Philip L. Llewellyn
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11770437.v1
 
Category: Energy
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Working Paper
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High Performance and Flexible Aqueous Zinc Batteries Using N-Containing Organic Cathodes

, Authors: Guangchi Sun, Baozhu Yang, Gui Yin, Hanping Zhang, Qi Liu
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11770443.v1
 
Category: Physical Chemistry
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Working Paper
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Fractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach

, Authors: Fredy W. Aquino, Ravindra Shinde, Bryan Wong
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11663805.v2
 
Category: Materials Science
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Working Paper
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Cellulose Hydrogels for Rapid Dye Removal from Water

, Authors: Justin Harris, Anne McNeil
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11774757.v1
 
Category: Energy
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Working Paper
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Negligible Voltage Hysteresis with Strong Anionic Redox in Conventional Battery Electrode

, Authors: Kehua Dai, Jing Mao, Zengqing Zhuo, Guo Ai, Wenfeng Mao, Yan Feng, Feng Pan, Yi-de Chuang, Gao Liu, Wanli Yang
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11777322.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Evaluation of Grey Wolf Optimization Algorithm on Rigid and Flexible Receptor Docking

, Authors: Kin Meng Wong, Shirley Siu
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11733393.v1
 
Category: Materials Science
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Working Paper
, Title:

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

, Authors: Andrejs Krauklis
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11733432.v1
 
Category: Materials Science
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Working Paper
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Microfibrous extracellular matrix enhances in vitro modeling of the liver hepatocytes by modulating metabolism and integrin expression

, Authors: Tianjiao Huang, Curtis G. Jones, Jay H. Chung, Chengpeng Chen
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11739312.v1
 
Category: Materials Science
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Working Paper
, Title:

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

, Authors: Navind Harindu Hemasiri, Samrana Kazim, Laura Calio, Sanghyun Paek, Manuel Salado, Gianluca Pozzi, Luis Lezama, Mohammad Khaja Nazeeruddin, Shahzada Ahmad
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11734419.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

DNA Microviscosity Converts Ruthenium Polypyridyl Complexes to Effective Photosensitizers

, Authors: Prashant Kumar, Falguni Chandra, Paltan Laha, Srikanta Patra, Apurba Koner
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11760414.v1
 
Category: Organic Chemistry
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Working Paper
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DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure

, Authors: Alexander Howarth, Kristaps Ermanis, Jonathan Goodman
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11763255.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

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

, Authors: Johannes Karges, Shi Kuang, Federica Maschietto, Olivier Blacque, Ilaria Ciofini, Hui Chao, Gilles Gasser
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11767995.v1
 
Category: Catalysis
,
Working Paper
, Title:

Plasma-Catalytic Ammonia Synthesis Beyond the Equilibrium Limit

, Authors: Prateek Mehta, Patrick M. Barboun, Yannick Engelmann, David B. Go, Annemie Bogaerts, William F. Schneider, Jason C. Hicks
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11768718.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Jaecheol Choi, Hoang-Long Du, Manjunath Chatti, Bryan H. R. Suryanto, Alexandr Simonov, Douglas Macfarlane
Version undefined posted 31 January 2020
Posted
Jan 31, 2020
10.26434/chemrxiv.11768814.v1
 
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