Cambridge Open Engage home
What is Cambridge Open Engage?
How to Submit
Browse
About
News [opens in a new tab]
2024
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
Category: Materials Science
,
Working Paper
, Title:

Conducting PEEK Nanocomposites with Electrophoretically Deposited Bioactive Coating for Bone Tissue Regeneration and Multi-Modal Therapeutic Applications

, Authors: Miaomiao He, Ce zhu, Huan Xu, dan Sun, Chen Chen, Ganjun Feng, Limin Liu, Li Zhang
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13166717.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Pillar[5]arene-Modified Gold Nanorods as Nanocarriers for Multi-Modal Imaging-Guided Synergistic Photodynamic-Photothermal Therapy

, Authors: Nan Song, Zhijun Zhang, Peiying Liu, Dihua Dai, Chao Chen, Youmei Li, Lei Wang, Ting Han, Ying-Wei Yang, Dong Wang, Ben Zhong Tang
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13166807.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Devil is in the Defects: Electronic Conductivity in Solid Electrolytes

, Authors: Prashun Gorai, Theodosios Famprikis, Baltej Singh Gill, Vladan Stevanovic, Pieremanuele Canepa
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13167197.v1
 
Category: Energy
,
Working Paper
, Title:

Heat Generation in Electric Double Layer Capacitors with Neat and Diluted Ionic Liquid Electrolytes Under Large Potential Window Between 5 and 80°C

, Authors: AMPOL LIKITCHATCHAWANKUN, Ryan H. DeBlock, Grace Whang, Obaidallah Munteshari, Matevz Frajnkovic, Bruce S. dunn, Laurent Pilon
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13168349.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

On the Crystal Chemistry of Inorganic Nitrides: Crystal-Chemical Parameters, Bonding Behavior, and Opportunities in the Exploration of Their Compositional Space

, Authors: Olivier Charles Gagné
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.11626974.v4
 
Category: Energy
,
Working Paper
, Title:

Operando Calorimetry Informs the Origin of Rapid Rate Performance in Microwave-Prepared TiNb2O7 Electrodes

, Authors: Sun Woong Baek, Kira E. Wyckoff, Danielle M. Butts, Jadon Bienz, AMPOL LIKITCHATCHAWANKUN, Molleigh B. Preefer, Matevz Frajnkovic, Bruce S. dunn, Ram Seshadri, Laurent Pilon
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13169627.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of cellular substrates of human RNA decapping enzyme Dcp2 using a stapled bicyclic peptide inhibitor

, Authors: Yang Luo, Zhenkun Na, Sarah A. Slavoff, Matthew D. Simon, Jeremy A. Schofield, Tanja Hann
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.12233102.v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Click Activated Protodrugs Against Cancer Increase the Therapeutic Potential of Chemotherapy through Local Capture and Activation

, Authors: Kui Wu, Nathan Yee, Sangeetha Srinivasan, Amir Mahmoodi, Michael Zakharian, Jose M. Mejia Oneto, Maksim Royzen
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13087715.v2
 
Category: Materials Science
,
Working Paper
, Title:

Kinetic Molecular Cationic Control of Defect-Induced Broadband Light Emission in 2D Hybrid Lead Iodide Perovskites

, Authors: Adedayo M. Sanni, Aaron Rury
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13171949.v1
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalytic (Hetero)Arylation of C(sp3)–H Bonds with Carbon Nitride

, Authors: Saikat Das, Kathiravan Murugesan, GONZALO JAVIER VILLEGAS RODRIGUEZ, Jaspreet Kaur, Joshua Barham, Aleksandr Savateev, Markus Antonietti, Burkhard Koenig
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13172633.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Time-Resolved Spectroscopy of Photo-Induced Electron Transfer in Dinuclear and Tetranuclear Fe/Co Prussian Blue Analogues

, Authors: Jennifer Zimara, Hendrik Stevens, Rainer Oswald, Serhiy Demeshko, Sebastian Dechert, Ricardo A. Mata, Franc Meyer, Dirk Schwarzer
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13169198.v1
 
Category: Catalysis
,
Working Paper
, Title:

Electron-Reservoir Effect on a Perylene Diimide Tethered Rhenium Bipyridine Complex for CO2 Reduction

, Authors: Josh D. B. Koenig, Zachary Dubrawski, Keerthan Rao, Janina Willkomm, Benjamin S. Gelfand, Chad Risko, Warren Piers, Gregory C. Welch
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13172033.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Defects Formation and Amorphization of Zn-MOF-74 Crystals by Post-Synthetic Interactions with Bidentate Adsorbates

, Authors: Jonathan B Lefton, Kyle B Pekar, Uroob Haris, Mary E. Zick, Phillip J. Milner, Alexander Lippert, Ljupco Pejov, Tomce Runcevski
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13172612.v1
 
Category: Materials Science
,
Working Paper
, Title:

Efficient Polymer-Mediated Delivery of Ribonucleoprotein Payloads Through Combinatorial Design & Parallelized Experimentation

, Authors: Ramya Kumar, Ngoc Le, Zhe Tan, Mary E. Brown, Shan Jiang, Theresa M. Reineke
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13017149.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

, Authors: Shae-Lynn Lahey, Từ Nguyễn Thiên Phúc, Christopher Rowley
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.12780056.v2
 
Category: Chemical Education
,
Working Paper
, Title:

1H NMR Spectrum: A Team-Based Tabletop Game for Molecular Structure Elucidation

, Authors: Zachary Thammavongsy, Michael A. Morris, Renee Link
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13040759.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Photochemical Strategy for Carbon Isotope Exchange with CO2

, Authors: Victor Babin, Alex Talbot, Alexandre Labiche, Gianluca Destro, Antonio Del Vecchio, Charles S. Elmore, Frédéric Taran, Antoine Sallustrau, Davide Audisio
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13173227.v1
 
Category: Catalysis
,
Working Paper
, Title:

Enabling Highly (R)-Enantioselective Epoxidation of Styrene by Engineering Unique Non-Natural P450 Peroxygenases

, Authors: Panxia Zhao, Jie Chen, Nana Ma, Jingfei Chen, Xiangquan Qin, Chuanfei Liu, Fuquan Yao, Lishan Yao, Longyi Jin, Zhiqi Cong
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13173659.v1
 
Category: Catalysis
,
Working Paper
, Title:

Quaternary Charge-Transfer Complex Enables Photoenzymatic In-termolecular Hydroalkylation of Olefins

, Authors: Claire Page, Simon Cooper, Jacob DeHovitz, Daniel G. Oblinsky, Kyle Biegasiewicz, Alyssa Antropow, Kurt Armbrust, Michael Ellis, Lawrence G. Hamann, Evan Horn, Kevin Oberg, Gregory Scholes, Todd Hyster
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13173596.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Delocalized Metal-Oxygen π-Redox Is the Origin of Anomalous Non-Hysteretic Capacity in Li-Ion and Na-Ion Cathode Materials

, Authors: Daniil Kitchaev, Julija Vinckeviciute, Anton Van der Ven
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13173701.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Design of a Small-Scale Supercritical Water Oxidation Reactor. Part I: Experimental Performance and Characterization

, Authors: Stuart Moore, Brian Pinkard, Anmol L. Purohit, John Misquith, John Kramlich, Per G. Reinhall, Igor V. Novosselov
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13173257.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

High-Pressure Nucleation of Low-Density Polymorphs

, Authors: Szymon Sobczak, Paulina Ratajczyk, Andrzej Katrusiak
Version undefined posted 02 November 2020
Posted
Nov 02, 2020
10.26434/chemrxiv.13161956.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transformer: Linking Atom Mapping and Neural Machine Translation

, Authors: Chengyun Zhang, Ling Wang, Yejian Wu, Yun Zhang, An Su, Hongliang Duan
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13173674.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The Untargeted Capability of NMR Recognizes Adulterated Natural Products

, Authors: Seon Beom Kim, Jonathan Bisson, J. Brent Friesen, Luca Bucchini, Stefan Gafner, David C. Lankin, Shao-Nong Chen, Guido Pauli, James McAlpine
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13173698.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

1-(Aminomethyl)-Trans-Cyclooct-4-Ene, a New TCO Derivative for Target Visualization and Target Engagement Measurement in Cells

, Authors: Cécile Echalier, Anna Rutkowska, Douglas W. Thomson, Lee Edwards, Blandine McKay, Marcel Muelbaier, Carsten Schultz, Giovanna Bergamini
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13174286.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tumor Necrosis Factor Alpha Converting Enzyme (TACE) as Possible Therapeutic Target in SARS-CoV-2 Induced Acute Respiratory Distress Syndrome (ARDS)

, Authors: Joao Batista Junior
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13174415.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The Impact of Hydrogen Valence on Its Bonding and Transport in Molten Fluoride Salts

, Authors: Stephen T. Lam, Qing-Jie Li, Jonathan P. Mailoa, Charles Forsberg, Ronald Ballinger, Ju Li
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13175063.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Strong Electronic Coupling of Graphene Nanoribbons onto Basal Plane of Glassy Carbon Electrode

, Authors: Marija Zoric, Erik Askins, Xiaoxiao Qiao, Ksenija Glusac
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13174601.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Straightforward Methodology to Overcome Solubility Challenges for N-Terminal Cysteinyl Peptide Segments Used in Native Chemical Ligation

, Authors: Skander Abboud, El hadji Cisse, Michel Doudeau, Hélène Bénédetti, Vincent AUCAGNE
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13174922.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Global Diastereoconvergence in the Ireland–Claisen Rearrangement of Isomeric Enolates: Synthesis of Tetrasubstituted -Amino Acids

, Authors: Tyler J. Fulton, Alexander Cusumano, Eric J. Alexy, Yun Emily Du, Haiming Zhang, Kendall N Houk, Brian Stoltz
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13175012.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling

, Authors: Ioan-Bogdan Magdau, Thomas Miller
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.12950270.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

In Silico Probing Ca2+ and Zn2+ Permeable Transmembrane 4Aβ1-42 Barrel

, Authors: Son Tung Ngo
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.12747170.v2
 
Category: Materials Science
,
Working Paper
, Title:

Machine Learning Enables Highly Accurate Predictions of Photophysical Properties of Organic Fluorescent Materials: Emission Wavelengths and Quantum Yields

, Authors: Cheng-Wei Ju, Hanzhi Bai, Bo Li, Rizhang Liu
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.12111060.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In Silico Exploration of Efficacious Inhibitors for SARS-CoV-2’s Papain-like Protease

, Authors: Tien Huynh, Wendy Cornell, Binquan Luan
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13175207.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

X-Ray Excited Luminescence Spectroscopy and Imaging with NaGdF4:Eu and Tb

, Authors: Meenakshi Ranasinghe, Md Arifuzzaman, Apeksha C. Rajamanthrilage, Ashley Dickey, Joseph W. Kolis, Mark Bolding, Jeffrey Anker
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13175807.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Squeezing out the Catalysts: The Disulphide Bond Exchange in Aryl Disulphides at High Hydrostatic Pressure

, Authors: Szymon Sobczak, Paulina Ratajczyk, Andrzej Katrusiak
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13160996.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-science driven autonomous process optimization

, Authors: Melodie Christensen, Lars Yunker, Folarin Adedeji, Florian Häse, Loic Roch, Tobias Gensch, Gabriel dos Passos Gomes, Tara Zepel, Matthew Sigman, Alan Aspuru-Guzik, Jason Hein
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13146404.v2
 
Category: Materials Science
,
Working Paper
, Title:

Multiple Objects Interacting with a Solidification Front

, Authors: Sidhanth Tyagi, Cécile Monteux, Sylvain Deville
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13176413.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

, Authors: Daniil Fedotov, Alexander C. Paul, Paolo Posocco, Fabrizio Santoro, Marco Garavelli, Henrik Koch, Sonia Coriani, Roberto Improta
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13176554.v1
 
Category: Materials Science
,
Working Paper
, Title:

Liquid-Phase Exfoliation of Poly(Dicarbon Monofluoride) (C2F)n

, Authors: Xianjue Chen, Marc Dubois, Silvana Radescu Cioranescu, Aditya Rawal, Chuan Zhao
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13176584.v1
 
Category: Catalysis
,
Working Paper
, Title:

Modification of TiO2 with Metal Chalcogenide Nanoclusters for Hydrogen Evolution

, Authors: Stephen Rhatigan, Lorenzo Niemitz, Michael Nolan
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13176773.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Aryl-substituted Triarsiranes: Synthesis and Reactivity

, Authors: André Schumann, Jonas Bresien, Malte Fischer, Christian Hering-Junghans
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13176842.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

, Authors: Sohag Biswas, Hyuna Kwon, Kelley Barsanti, Nanna Myllys, James N. Smith, Bryan Wong
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.12998645.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Metal-Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends.

, Authors: Croix Laconsay, Dean Tantillo
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13175327.v1
 
Category: Catalysis
,
Working Paper
, Title:

Non-Faradaic Promotion of Ethylene Hydrogenation Under Oscillating Potentials

, Authors: Chia Wei Lim, Max J. Huelsey, Ning Yan
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13176995.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Surface Ligand Removal in Atomic Layer Deposition of GaN Using Triethylgallium

, Authors: Petro Deminskyi, Chih-Wei Hsu, Babak Bakhit, Polla Rouf, Henrik Pedersen
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13177367.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Guest Size Limitation in Metal-Organic Framework Crystal-Glass Composites

, Authors: Christopher Ashling, Lauren K. Macreadie, Thomas J. F. Southern, Yiming Zhang, Lauren N. McHugh, Rachel Evans, Stefan Kaskel, Shane G. Telfer, Thomas Bennett
Version undefined posted 03 November 2020
Posted
Nov 03, 2020
10.26434/chemrxiv.13177364.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Insilico Identification of Potential Antivirals and Molecular Dynamics Against SARS-CoV2 Main Protease and RBD of Spike Protein

, Authors: Vijayakumar Rajendran, Saravanan Kandasamy, Ankita Gupta, Jagannathan Selvaraj, Kukkaler Channappa Shivanandappa
Version undefined posted 04 November 2020
Posted
Nov 04, 2020
10.26434/chemrxiv.13181117.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Collaborative Virtual Screening to Elaborate an Imidazo[1,2-A]pyridine Hit Series for Visceral Leishmaniasis

, Authors: Benjamin Perry, yuichiro akao, Stacie Canan, Yafeng Cao, Kevin Condroski, Ola Engkvist, sachiko itono, rina kaki, chiaki kimura, Thierry Kogej, Charles E. Mowbray, kazuya nagaoka, Akira Naito, Hiromi Nakai, Garry Pairaudeau, Constantin Radu, Ieuan Roberts, mitsuyuki shimada, David Shum, Nao-aki Watanabe, huanxu xie, Shuji Yonezawa, Osamu Yoshida, Ryu Yoshida
Version undefined posted 04 November 2020
Posted
Nov 04, 2020
10.26434/chemrxiv.13134785.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effect of the Air-Water Interface on the Conformation of Amyloid Beta

, Authors: Suman Samantray, David Cheung
Version undefined posted 04 November 2020
Posted
Nov 04, 2020
10.26434/chemrxiv.12951977.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ground-State Destabilization by Active-Site Hydrophobicity Controls the Selectivity of a Cofactor- Free Decarboxylase

, Authors: Michal Biler, Rory Crean, Anna K. Schweiger, Robert Kourist, Shina Caroline Lynn Kamerlin
Version undefined posted 04 November 2020
Posted
Nov 04, 2020
10.26434/chemrxiv.12185427.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Are Losartan and Imatinib Effective Against SARS-CoV2 Pathogenesis? a Pathophysiologic-Based in Silico Study

, Authors: Reza Nejat, Ahmad Shahir Sadr
Version undefined posted 04 November 2020
Posted
Nov 04, 2020
10.26434/chemrxiv.12271865.v3
 
Category: Catalysis
,
Working Paper
, Title:

Harnessing Photoelectrochemistry for Wastewater Nitrate Treatment Coupled with Resource Recovery

, Authors: Luisa Barrera, Rohini Bala Chandran
Version undefined posted 04 November 2020
Posted
Nov 04, 2020
10.26434/chemrxiv.13182881.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Potential Phytochemical Inhibitors as Promising Therapeutics Against SARS-CoV-2 and Molecular Dynamics Simulation

, Authors: Anik Banik, Emran Sajib, Anamika Deb, Sheikh Rashel Ahmed, Md- Tariqul Islam, Soykot Roy, Shiuly Sinha, Hlamrasong Marma, Kazi Faizul Azim
Version undefined posted 04 November 2020
Posted
Nov 04, 2020
10.26434/chemrxiv.13182965.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Polymer Endgroup Control Through a Trifunctional Cobalt-Mediated Radical Polymerization: New Avenues for Synthesising Protein Conjugates

, Authors: Meri Ayurini, Peter Chandler, David Rudd, Karen D. Milewska, Lara Malins, Ashley Buckle, Joel Hooper
Version undefined posted 04 November 2020
Posted
Nov 04, 2020
10.26434/chemrxiv.13185572.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

RetroXpert: Decompose Retrosynthesis Prediction Like A Chemist

, Authors: Chaochao Yan, Qianggang Ding, Peilin Zhao, Shuangjia Zheng, Jinyu Yang, Yang Yu, Junzhou Huang
Version undefined posted 05 November 2020
Posted
Nov 05, 2020
10.26434/chemrxiv.11869692.v5
 
Category: Nanoscience
,
Working Paper
, Title:

Synthesis and Catalytic Applications of Ultrasmall Copper Nanoparticles Using Aloe Vera Plant Extract

, Authors: Rajagopal Ramkumar, Shradha Sapru, Panthalattu Parambil Archana
Version undefined posted 05 November 2020
Posted
Nov 05, 2020
10.26434/chemrxiv.13187780.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mechanochemical Prebiotic Peptide Bond Formation

, Authors: Tomislav Stolar, Saša Grubešić, Nikola Cindro, Ernest Meštrović, Krunoslav Užarević, José G. Hernández
Version undefined posted 05 November 2020
Posted
Nov 05, 2020
10.26434/chemrxiv.13187852.v1
 
Category: Catalysis
,
Working Paper
, Title:

Development of a Simple Removable Aliphatic Template for Remote Meta-Selective C−H Functionalization: Experimental and Computational Studies

, Authors: Perla Ramesh, Chinnabattigalla Sreenivasulu, Koteswara Rao Gorantla, Bhabani Mallik, Gedu Satyanarayana
Version undefined posted 05 November 2020
Posted
Nov 05, 2020
10.26434/chemrxiv.13187744.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Molecular Dynamics Study on the Mechanism of Adsorption of Phenol and P-Nitrophenol on Kaolinite Surface

, Authors: Danish Khan, Jyoti Kuntail, Indrajit Sinha
Version undefined posted 05 November 2020
Posted
Nov 05, 2020
10.26434/chemrxiv.13189061.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Hexacoordinated Gallium(III) Triazenide Precursor for Epitaxial Gallium Nitride by Atomic Layer Deposition

, Authors: Polla Rouf, Rouzbeh Samii, Karl Rönnby, Babak Bakhit, Sydney Buttera, Ivan Martinovic, Lars Ojamäe, Chih-Wei Hsu, Justinas Palisaitis, Vadim Kessler, Henrik Pedersen, Nathan O'Brien
Version undefined posted 05 November 2020
Posted
Nov 05, 2020
10.26434/chemrxiv.13190636.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Efficient C3-alkylsulfenylation of indoles under mild conditions using Lewis acid-activated 8-quinolinethiosulfonates.

, Authors: erwan galardon
Version undefined posted 05 November 2020
Posted
Nov 05, 2020
10.26434/chemrxiv.12666773.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Upconversion in Molecular Hetero-Nonanuclear Lanthanide Clusters in Solution

, Authors: Richard Knighton, Lohona K. Soro, Alexandre Lecointre, Guillaume Pilet, Alexandra Fateeva, laurie pontille, Laura Laura Francés-Soriano, Niko Hildebrandt, Loïc J. Charbonnière
Version undefined posted 05 November 2020
Posted
Nov 05, 2020
10.26434/chemrxiv.13193741.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Facile Modular Addition Approach to Size Control in the Synthesis of Oxo Bridged Phosphazane Macrocycles

, Authors: Xiaoyan Shi, felix leon, Rakesh Ganguly, jesus diaz, Felipe Garcia
Version undefined posted 05 November 2020
Posted
Nov 05, 2020
10.26434/chemrxiv.13193771.v1
 
Category: Catalysis
,
Working Paper
, Title:

Sol–Gel Processing of Water-Soluble Carbon Nitride Enables High-Performance Photoanodes

, Authors: Christiane Adler, Igor Krivtsov, Dariusz Mitoraj, Lucía dos Santos-Gómez, Santiago García-Granda, Christof Neumann, Julian Kund, Christine Kranz, Boris Mizaikoff, Andrey Turchanin, Radim Beranek
Version undefined posted 05 November 2020
Posted
Nov 05, 2020
10.26434/chemrxiv.13135136.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mass Spectrometry Imaging of Diclofenac and Its Metabolites in Tissues Using Nanospray Desorption Electrospray Ionization.

, Authors: Hilary Brown, Daniela Mesa Sanchez, ruichuan yin, Bingming Chen, Marissa Vavrek, Mark Cancilla, Wendy Zhong, Baojen Shyong, Rena Zhang, Fangbiao Li, Julia Laskin
Version undefined posted 06 November 2020
Posted
Nov 06, 2020
10.26434/chemrxiv.13194422.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tuning the Performance of Aqueous Organic Redox Flow Batteries from First Principles

, Authors: Junting Yu, Tianshou Zhao, Ding Pan
Version undefined posted 06 November 2020
Posted
Nov 06, 2020
10.26434/chemrxiv.12956960.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Photo-Electrochemical Treatment of Disperse Blue1 Dyes in Simulated Textile Effluent: Parameter Optimization Method

, Authors: Kelechi Williams Festus, Ephraim chidi Ezeigbo
Version undefined posted 06 November 2020
Posted
Nov 06, 2020
10.26434/chemrxiv.13194407.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Activation Efficiency of Mechanophores Can Be Modulated by Adjacent Polymer Composition

, Authors: Sourabh Kumar, Tim Stauch
Version undefined posted 06 November 2020
Posted
Nov 06, 2020
10.26434/chemrxiv.13200155.v1
 
Category: Materials Science
,
Working Paper
, Title:

Modulation of Crystallinity and Optical Properties in Composite Materials Combining Iron Oxide Nanoparticles and Dye-Containing Covalent Organic Frameworks

, Authors: Roberto Sanchez-Naya, Vladimir Stepanenko, Karl Mandel, Florian Beuerle
Version undefined posted 06 November 2020
Posted
Nov 06, 2020
10.26434/chemrxiv.13194635.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials

, Authors: Edwin Tse, Laksh Aithani, Mark Anderson, Jonathan Cardoso-Silva, Giovanni Cincilla, Gareth J. Conduit, Mykola Galushka, Davy Guan, Irene Hallyburton, Benedict W. J. Irwin, Kiaran Kirk, Adele M. Lehane, Julia Lindblom, Raymond Lui, Slade Matthews, James McCulloch, Alice Motion, Ho Leung Ng, Mario Öeren, Murray N. Robertson, Vito Spadavecchio, Vasileios Tatsis, Willem P. van Hoorn, Alexander Wade, Thomas M. Whitehead, Paul Willis, Matthew Todd
Version undefined posted 06 November 2020
Posted
Nov 06, 2020
10.26434/chemrxiv.13194755.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iron Catalyzed α-C-H Cyanation of Simple and Complex Tertiary Amines

, Authors: Ozgur YIlmaz, Cagatay Dengiz, Marion Emmert
Version undefined posted 06 November 2020
Posted
Nov 06, 2020
10.26434/chemrxiv.13194983.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DNA Functionality with Photoswitchable Hydrazone Cytidine

, Authors: Song Mao, Zhihua Chang, Ya Ying Zheng, Alexander Shekhtman, Jia Sheng
Version undefined posted 06 November 2020
Posted
Nov 06, 2020
10.26434/chemrxiv.13198211.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Local Spin and Open Quantum Systems: Clarifying Misconceptions, Unifying Approaches

, Authors: Angel Martín Pendás, Evelio Francisco
Version undefined posted 06 November 2020
Posted
Nov 06, 2020
10.26434/chemrxiv.13200245.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Collaborative Profile-QSAR: A Natural Platform for Building Collaborative Models Among Competing Companies

, Authors: Eric Martin, Xiangwei Zhu
Version undefined posted 06 November 2020
Posted
Nov 06, 2020
10.26434/chemrxiv.13138751.v1
 
Category: Catalysis
,
Working Paper
, Title:

High-Throughput Discovery of Hf Promotion on the Formation of Hcp Co and Fischer-Tropsch Activity

, Authors: Luis Alvarado Rupflin, Hendrik. Van Rensberg, Marco Zanella, Elliot J Carrington, Alexios Grigoropoulos, Troy Manning, John Bleddyn Claridge, Alexandros P Katsoulidis, Robert P. Tooze, Matthew J Rosseinsky
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.12933683.v2
 
Category: Catalysis
,
Working Paper
, Title:

Unlocking the Potential of Single Atoms Loaded Geobacter Hybrid Catalyst as Bifunctional Electrocatalyst for Water Splitting

, Authors: Srikanth Pedireddy, Mahesh Kumar Ravva, Chandrani Nayak, Dalaver Anjum, Shambhu Nath Jha, Krishna P. Katuri, Pascal Elias Saikaly
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.12631103.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mapping the Electronic Structure of Polypyrrole with Image-Based Electrochemical Scanning Tunnelling Spectroscopy

, Authors: Roger Goncalves, Robert S. Paiva, Andres M R Ramirez, Jonathan A Mwanda, Ernesto C. Pereira, Angel Cuesta
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13135532.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Tiacumicin B: Study of the Challenging β-Selective Glycosylations

, Authors: cedric Tresse, Marc François-Heude, Vincent Servajean, Rubal Ravinder, Clemence Lesieur, Lucie Geiben, Louis Jeanne-Julien, Vincent Steinmetz, Pascal Retailleau, Emmanuel Roulland, Jean-Marie Beau, Stephanie Norsikian
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13176188.v2
 
Category: Catalysis
,
Working Paper
, Title:

Importance of the Oxyl Character on the IrO2 Surface Dependent Catalytic Activity for the Oxygen Evolution Reaction

, Authors: Danilo González, Javier Heras-Domingo, Mariona Sodupe, Luis Rodriguez-Santiago, Xavier Solans Monfort
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13200539.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bias Free Multiobjective Active Learning for Materials Design and Discovery

, Authors: Kevin Maik Jablonka, Giriprasad Melpatti Jothiappan, Shefang Wang, Berend Smit, Brian Yoo
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13200197.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel Inhibitors of the Main Protease of SARS-CoV-2 Identified via a Molecular Dynamics Simulation-Guided in Vitro Assay

, Authors: Jennifer Loschwitz, Anna Jäckering, Monika Keutmann, Maryam Olagunju, Raphael J. Eberle, Monika A. Coronado, Olujide O. Olubiyi, Birgit Strodel
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13200281.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Approach Towards Drugs Repurposing: Docking Studies with Multiple Target Proteins Associated with SARS-CoV-2

, Authors: Shiwani Rana, Meghali Panwar, Kalyan Sundar Ghosh
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.12469172.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mikania Mikrantha Leaf Extract Mediated Biogenic Synthesis of Magnetic Iron Oxide Nanoparticles: Characterization and Its Antimicrobial Activity Study

, Authors: Aayushi Biswas, Vanlalveni Chhangte, R. Lalfakzuala, Soumitra Nath, Samuel Lalthazuala Rokhum
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13203887.v1
 
Category: Materials Science
,
Working Paper
, Title:

Dual Color Imaging from a Single BF2-Azadipyrromethene Fluorophore Demonstrated in vivo for Lymph Node Identification

, Authors: Niamh Curtin, Dan Wu, Ronan A. Cahill, Anwesha Sarkar, Pól Mac Aonghusa, Sergiy Zhuk, Manuel Barberio, Mahdi Al-Taher, Jacques Marescaux, Michele Diana, Donal O'Shea
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13203641.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Broadly Accessible Liquid Chromatography Method for Quantification of Six Nitrosamine Compounds and N,N-Dimethylformamide in Metformin Drug Products Using High Resolution Mass Spectrometry

, Authors: Qian Wu, Evgenia Kvitko, Nicola Zenzola, Kaury Kucera, David Light
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13202849.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Binding of Inhibitors to the Monomeric and Dimeric SARS-CoV-2 Mpro

, Authors: Nguyen Minh Tam, Pham Cam Nam, Duong Tuan Quang, Nguyen Thanh Tung, Van Vu, Son Tung Ngo
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13118378.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanistic Studies of Pd(II)-Catalyzed E/Z Isomerization of Unactivated Alkenes: Evidence for a Monometallic Nucleopalladation Pathway

, Authors: Rei Matsuura, Malkanthi Karunananda, Mingyu Liu, Nhi Nguyen, Donna Blackmond, Keary Engle
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13194932.v1
 
Category: Materials Science
,
Working Paper
, Title:

Beating the Limitation of Energy Gap Law Utilizing Deep Red MR-TADF Emitter with Narrow Energy-Bandwidth

, Authors: Yuewei Zhang, Dongdong Zhang, Tianyu Huang, Guomeng Li, Chen Zhang, Yang Lu, Ziyang Liu, Lian Duan
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13202975.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Universal Sequencing System for Unknown Oligomers

, Authors: David Doran, Emma Clarke, Graham Keenan, Emma Carrick, Cole Mathis, Leroy Cronin
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13202969.v1
 
Category: Energy
,
Working Paper
, Title:

Investigation of Island/ Single Core and Archipelago/ Multicore Enriched Asphaltenes and Their Solubility Fractions by Thermal Analysis Coupled to High Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

, Authors: Anika Neumann, Martha L. Chacón-Patiño, Ryan P. Rodgers, Christopher Rüger, Ralf Zimmermann
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13200959.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Zero- to Ultralow-Field NMR Spectroscopy of Small Biomolecules

, Authors: Piotr Put, Szymon Pustelny, Dmitry Budker, Emmanuel Druga, Tobias Sjolander, Alexander Pines, Danila Barskiy
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13203884.v1
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

NMR Metabolomics and Metabolic Pathways Analysis of Cassava Genotypes at Different Harvesting Times and Cooking Characteristics

, Authors: Elenilson Godoy Alves Filho, Lorena Mara Alexandre Silva, Robson M. Martins, Willyane J.D.J. Oliveira, Cristine Soares Vidal, Luciana Alves de Oliveira, Edy Brito
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13138349.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Learning from Our Mistakes: We Have a Scientific and Fiscal Obligation to Publish Failed Results

, Authors: Carolyn Levinn, Michael Pluth
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13141283.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pentaminomycins F and G, First Non-Ribosomal Peptides Containing 2-Pyridylalanine

, Authors: Daniel Carretero-Molina, Francisco Javier Ortiz-Lopez, Jesús Martín, Ignacio González, Marina Sánchez-Hidalgo, Fernando Román-Hurtado, Caridad Díaz, Mercedes de la Cruz, Olga Genilloud, Fernando Reyes
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13142786.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Document Embedding Centroids: New and Versatile Semantic Descriptors for Compounds

, Authors: John Santa Maria, Scott Gleim, Eugen Lounkine, Jeremy Jenkins
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13151303.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Algerian Bee Pollen Classification by Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy (ATR-FTIR) Combined with Chemometrics Analysis

, Authors: Abdelkrim Rebiai
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13179929.v1
 
Category: Energy
,
Working Paper
, Title:

Widely Used Catalysts in Biodiesel Production: A Review

, Authors: Bishwajit Changmai, Vanlalveni Chhangte, Rahul Bhagat, Avinash P. Ingle, Samuel Lalthazuala Rokhum
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13095551.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Tracking the Potential-Controlled Synthesis of Cu-Nanocuboids and Graphene-Covered Cu-Nanocuboids Under Operando CO2 Electroreduction

, Authors: Thanh Hai Phan, Karla Banjac, Fernando P. Cometto, Federico Dattila, Rodrigo Garcı́a-Muelas, Nuria Lopez, Magalí Lingenfelder
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13198481.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Automated Solubility Screening Platform Using Computer Vision

, Authors: Parisa Shiri, Veronica Lai, Tara Zepel, Daniel Griffin, Jonathan Reifman, Sean Clark, Shad Grunert, Lars Yunker, Sebastian Steiner, Henry Situ, Fan Yang, Paloma Prieto, Jason Hein
Version undefined posted 09 November 2020
Posted
Nov 09, 2020
10.26434/chemrxiv.13198688.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterization of Protein Structure with Ion Mobility Mass Spectrometry, Multiplexed Fragmentation Strategies and Data Directed Analysis

, Authors: Rachelle Black, Alexey Barkhanskiy, Lennart Ramakers, Alina Theisen, Jeffery Brown, Bruno Bellina, Drupad Trivedi, Perdita Barran
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13205918.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Nature of S-N Bonding in Sulfonamides and Related Compounds: Insights into π-Bonding Contributions from Sulfur K-Edge XAS

, Authors: Tulin Okbinoglu, Pierre Kennepohl
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13204985.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Pyclen-Based Ligands Bearing Pendant Picolinate Arms for Gadolinium Complexation

, Authors: Gwladys Nizou, Enikő Molnár, Nadège Hamon, Ferenc K. Kalman, Olivier Fougere, Olivier Rousseaux, David Esteban-Gómez, Carlos Platas-Iglesias, Maryline Beyler, Gyula Tircso, Raphael Tripier
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13204070.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Complexation of Mn(II) by Rigid Pyclen Diacetates: Equilibrium, Ki-netic, Relaxometric, DFT and SOD Activity Studies.

, Authors: Zoltán Garda, Enikő Molnár, Nadège Hamon, Jose Barriada, David Esteban-Gómez, Balázs Váradi, Viktória Nagy, Kristof Pota, Ferenc K. Kalman, Imre Tóth, Norbert Lihi, Carlos Platas-Iglesias, Eva Toth, Raphael Tripier, Gyula Tircso
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13204067.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Giese Reaction for Electron-Rich Alkenes

, Authors: Qi Huang, Sankar Rao Suravarapu, Philippe Renaud
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13206014.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Theory and Implementation

, Authors: Wojciech Skomorowski, Anna Krylov
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13207217.v1
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of γ-Oxo-α-amino Acids via Radical Acylation with Carboxylic Acids

, Authors: Kay Merkens, Francisco José Aguilar Troyano, Khadijah Anwar, Adrián Gómez Suárez
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13194920.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Numerical Examples and Benchmarks

, Authors: Wojciech Skomorowski, Anna Krylov
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13207313.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Anchoring Carboxyl Functionalized Gold-Aryl Nanoparticles to Graphene Oxide Platforms for Environmental Nanoremediation

, Authors: Javad Parambath, Najrul Hussain, Mahreen Arooj, Maria Omastova, Mohamed Chehimi, Changseok Han, Ahmed A. Mohamed
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13210802.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms

, Authors: Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13211012.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cellular Fucosylation Inhibitors Based on Fluorinated Fucose-1-Phosphates

, Authors: Johan Pijnenborg, eline visser, Marek Noga, Emiel Rossing, Raisa Veizaj, Dirk J. Lefeber, Christian Büll, Thomas Boltje
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13210979.v1
 
Category: Materials Science
,
Working Paper
, Title:

Crystallize Nanoparticles by Precipitating Trace Polymeric Additives

, Authors: Yiwen Qian, Alessandra da Silva, Wolfgang Theis, Ting Xu, emmy yu, Christopher Anderson, Peter Ercius, Yi Liu
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13204148.v1
 
Category: Catalysis
,
Working Paper
, Title:

Rational Incorporation of Missing Linker Defects Within Metal-Organic Frameworks Generates Highly Active Electrocatalytic Sites

, Authors: Nina Heidary, Daniel Chartrand, Nikolay Kornienko
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13211432.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A New Interpretation of the Absorption and the Dual Fluorescence of Prodan in Solution

, Authors: Cintia Vequi-Suplicy, Yoelvis Orozco-González, M. Teresa Lamy, Sylvio Canuto, Kaline Coutinho
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.12795113.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated Fitting of Transition State Force Fields for Biomolecular Simulations

, Authors: Olaf Wiest, Taylor R. Quinn, Himani Patel, Paul Helquist, Per-Ola Norrby, Kevin J. Koh, Brandon E. Haines
Version undefined posted 10 November 2020
Posted
Nov 10, 2020
10.26434/chemrxiv.13206038.v1
 
Category: Energy
,
Working Paper
, Title:

Synthetic Pathway Determines the Non-equilibrium Crystallography of Li- and Mn-rich Layered Oxides

, Authors: Ashok S. Menon, Seda Ulusoy, Dickson Ojwang, Lars Riekehr, Christophe Didier, Vanessa K. Peterson, Germán Salazar-Alvarez, Peter Svedlindh, Kristina Edström, Cesar Pay Gomez, William Brant
Version undefined posted 11 November 2020
Posted
Nov 11, 2020
10.26434/chemrxiv.13213916.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Effect of Unwanted Guest Molecules on the Stacking Configuration of Covalent Organic Frameworks: A Periodic Energy Decomposition Analysis

, Authors: A.D. Dinga Wonanke, Mathew Addicoat
Version undefined posted 11 November 2020
Posted
Nov 11, 2020
10.26434/chemrxiv.13214582.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Atmospheric Pressure Single Photon Laser Ionization (APSPLI) Mass Spectrometry Using a 157 Nm Fluorine Excimer Laser for Sensitive and Selective Detection of Non- to Semi-Polar Hydrocarbons

, Authors: Christopher Rüger, Anika Neumann, Martin Sklorz, Ralf Zimmermann
Version undefined posted 11 November 2020
Posted
Nov 11, 2020
10.26434/chemrxiv.13214567.v1
 
Category: Materials Science
,
Working Paper
, Title:

Boron Oxynitride Quantum Dots for CO2 Photoreduction

, Authors: Ravi Shankar, Elan Mistry, Mahmoud Ardakani, Camille Petit
Version undefined posted 11 November 2020
Posted
Nov 11, 2020
10.26434/chemrxiv.12981956.v3
 
Category: Nanoscience
,
Working Paper
, Title:

Mechanical Reshaping of Inorganic Nanostructures with Weak Nanoscale Forces

, Authors: Sarah M. Rehn, Theodor M. Gerrard-Anderson, Liang Qiao, Qing Zhu, Geoff Wehmeyer, Matthew R. Jones
Version undefined posted 11 November 2020
Posted
Nov 11, 2020
10.26434/chemrxiv.12780734.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of Cyanobacterial Natural Products Containing Fatty Acid Residues

, Authors: Sandra A. C. Figueiredo, Marco Preto, Gabriela Moreira, Teresa P. Martins, Kathleen Abt, André Melo, Vitor M. Vasconcelos, Pedro Leao
Version undefined posted 11 November 2020
Posted
Nov 11, 2020
10.26434/chemrxiv.13100564.v2
 
Category: Materials Science
,
Working Paper
, Title:

Boron-Doped Boron Nitride Photocatalyst for Visible Light-Driven H2 Evolution and CO2 Photoreduction

, Authors: Ravi Shankar, Daphne Lubert-Perquel, Elan Mistry, Irena Nevjestić, Sandrine Heutz, Camille Petit
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.12333314.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Local Distortions in a Prototypical Zeolite Framework Containing Double Four-Ring Cages: The Role of Framework Composition and Organic Guests

, Authors: Michael Fischer, Linus Freymann
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.12993659.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoactivatable Metabolic Warheads Enable Precise and Safe Ablation of Target Cells in Vivo

, Authors: Sam Benson, Fabio de Moliner, Antonio Fernandez, Erkin Kuru, Nicholas Asiimwe, Jun-Seok Lee, Lloyd Hamilton, Dirk Sieger, Isabel Ribeiro Bravo, Abigail Elliot, Yi Feng, Marc Vendrell
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.13215467.v1
 
Category: Materials Science
,
Working Paper
, Title:

Redesigned Silk: A New Macroporous Biomaterial Platform for Antimicrobial Dermal Patches with Unique Exudate Wicking Ability

, Authors: Kankan Qin, Rui F.P. Pereira, Thibaud Coradin, Verónica de Zea Bermudez, Francisco Fernandes
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.13216196.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Enhanced Voltammetric Anion Sensing at Halogen and Hydrogen Bonding Ferrocenyl SAMs

, Authors: Robert Hein, Xiaoxiong Li, Paul D. Beer, Jason J Davis
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.13218107.v1
 
Category: Catalysis
,
Working Paper
, Title:

Unlocking Synergy in Bimetallic Catalysts by Core-Shell Design

, Authors: Jessi van der Hoeven, Jelena Jelic, Liselotte Olthof, Giorgio Totarella, Relinde J. A. van Dijk-Moes, Felix Studt, Alfons Van Blaaderen, Petra E. de Jongh
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.13218155.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Bulk Ionic Screening Lengths from Extremely Large-Scale Molecular Dynamics Simulations

, Authors: Johannes Zeman, Svyatoslav Kondrat, Christian Holm
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.13218686.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Virtual Repurposing of Ursodeoxycholate and Chenodeoxycholate as Lead Candidates Against SARS-Cov2-Envelope Protein: A Molecular Dynamics Investigation

, Authors: Reena Yadav, Chinmayee Choudhury, Yashwant Kumar, Alka Bhatia
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.13221119.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Determination of Intermediate State Structures in the Opening Pathway of SARS-CoV-2 Spike Using Cryo-Electron Microscopy

, Authors: Zacharias Faidon Brotzakis, Thomas Lohr, Michele Vendruscolo
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.13222073.v1
 
Category: Energy
,
Working Paper
, Title:

Insights into the Lithium Substructure of the Superionic Conductors Li3YCl6 and Li3YBr6

, Authors: Roman Schlem, Ananya Banik, Saneyuki Ohni, Emmanuelle Suard, Wolfgang Zeier
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.13224296.v1
 
Category: Energy
,
Working Paper
, Title:

Brillouin Light Scattering Study of Microscopic Structure and Dynamics in Pyrrolidinium Based Ionic Liquids

, Authors: Supti Das, Dhanya Radhakrishnan, Venkata. S. Bhadram, Chandrabhas Narayana, Aninda J. Bhattacharyya
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.13224596.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Evaluating Landfill Diversion Strategies for Municipal Organic Waste (MOW) Management Using Environmental and Economic Factors

, Authors: Philip Tominac, Horacio Aguirre-Villegas, Joseph Sanford, Rebecca A. Larson, Victor Zavala
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.13224734.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Di Copper Peptidyl Complex Mimics Catalase Activity in HeLa HyPer Cells

, Authors: Koudedja Coulibaly, Marion Thauvin, Adyn Melenbacher, Clara testard, Evangelia Trigoni, Amandine Vincent, Martin J. Stillman, Sophie Vriz, Clotilde Policar, Nicolas DELSUC
Version undefined posted 12 November 2020
Posted
Nov 12, 2020
10.26434/chemrxiv.13221677.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Tailored Phosphoaspartate Probe Unravels CprR as a Response Regulator in Pseudomonas Aeruginosa Interkingdom Signaling

, Authors: Patrick Allihn, Mathias W. Hackl, Christina Ludwig, Stephan M. Hacker, Stephan A. Sieber
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13224830.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CLB18: A New Structural Database with Unusual Carbon–Carbon Long Bonds

, Authors: Pierpaolo Morgante, Roberto Peverati
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13225118.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite

, Authors: Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13227782.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Identifying Molecules as Biosignatures with Assembly Theory and Mass Spectrometry

, Authors: stuart Marshall, Cole Mathis, Emma Carrick, Graham Keenan, Geoffrey Cooper, Heather Graham, Jessica Bame, Matthew Craven, Nicola Bell, Piotr S. Gromski, Marcel Swart, Douglas G. Moore, Sara Walker, Leroy Cronin
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13227881.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Site- and Stereoselective Reductive Alkylalkynylation of Alkynes

, Authors: Yi Jiang, Jiaoting Pan, Tao Yang, Joel Jun Han Lim, Yu Zhao, Ming Joo Koh
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13182590.v2
 
Category: Materials Science
,
Working Paper
, Title:

Clusteroluminescence from Cluster Excitons in Small Heterocyclics Free of Aromatic Rings

, Authors: Benzhao He, Jing Zhang, Jianyu Zhang, Haoke Zhang, Xiuying Wu, Xu Chen, Konnie H. S. Kei, Anjun Qin, Herman H.-Y. Sung, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13200491.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Site-Specific Electronic Properties of [Ag25(SR)18]- Nanoclusters by X-Ray Spectroscopy

, Authors: Ziyi Chen, Andrew Walsh, xiao wei, Manzhou Zhu, Peng Zhang
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13225199.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab Initio Effective One-Electron Potential Operators:Applications for Charge-Transfer Energy in Effective Fragment Potentials

, Authors: Bartosz Blasiak, Joanna D. Bednarska, Marta Chołuj, Robert Góra, Wojciech Bartkowiak
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13228439.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid Screening of Diverse Biotransformations for Enzyme Evolution

, Authors: Emily Kempa, James L. Galman, Fabio Parmeggiani, James Marshall, Julien Malassis, Clement Fontenelle, Jean-Baptiste Vendeville, Bruno Linclau, Simon J. Charnock, Sabine Flitsch, Nicholas Turner, Perdita Barran
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13203986.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mechanistic Investigations of Metallo-β-Lactamase Inhibitors: Strong Zinc Binding Is Not Required for Potent Enzyme Inhibition

, Authors: Nicola Wade, Kamaleddin Tehrani, Nora Brüchle, Matthijs J. van Haren, Vida Mashayekhi, Nathaniel Martin
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13231913.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Noninvasive and Highly Multiplexed Five-Color Tumor Imaging of Near-Infrared Resonant Surface-Enhanced Raman Nanoparticles In Vivo

, Authors: Jung-Ho Yu, Idan Steinberg, Ryan Miller Davis, Andrey V. Malkovskiy, Aimen Zlitni, Daniel Tan Chung, Luis Dan Curet, Aloma L. D’Souza, Kyung oh Jung, Edwin Chang, Jos Campbell, Hadas Frostig, Seung-min Park, Guillem Pratx, Sanjiv Sam Gambhir
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13232246.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Turning on Light Emission of a Dark Pro-AIEgen in Aqueous Media through Reductase-Modulated Derotation

, Authors: Changhuo Xu, hang zou, zheng zhao, Zheng Zheng, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Herman H.-Y. Sung, ian duncan williams, Lei Zheng, Ben Zhong Tang
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13233788.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accurate Representations of the Microphysical Processes Occurring During the Transport of Exhaled Aerosols and Droplets

, Authors: Jim Walker, Justice Archer, Gregson, Sarah michel, Bzdek, Jonathan Reid
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13234214.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantitative Prediction of Charge Regulation in Oligopeptides

, Authors: Raju Lunkad, Anastasiia Murmiliuk, Pascal Hebbeker, Milan Boublík, Zdeněk Tošner, Miroslav Štěpánek, Peter Košovan
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.12501470.v4
 
Category: Materials Science
,
Working Paper
, Title:

Great Location: About Effects of Surface Bound Neighboring Groups for Passive and Active Fine-Tuning of CO2 Adsorption Properties in Carbon Capture Materials

, Authors: Nele Klinkenberg, Sophia Kraft, Sebastian Polarz
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13234877.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Kinetics and Pathways of the Aqueous Photolysis of Pharmaceutical Pollutants: A Versatile Laboratory or Remote Learning Investigation

, Authors: Jeffrey M. Buth, Rachele Ossola, Sarah B. Partanen, Kristopher McNeill, William Arnold, Meghan O’Connor, Douglas E. Latch
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13235342.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

De Novo Design, Solution Characterization, and Crystallographic Structure of an Abiological Mn-Porphyrin Binding Protein Capable of Stabilizing a Mn(V) Species

, Authors: Samuel Mann, Animesh Nayak, George Gassner, Michael Therien, William F. DeGrado
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13235546.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Platform to Discover Protease-Activated Antibiotics and Application to Siderophore-Antibiotic Conjugates

, Authors: Jonathan Boyce, Bobo Dang, Beatrice Ary, Quinn Edmondson, Charles Craik, William F. DeGrado, Ian Seiple
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.12809603.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Modeling Predicts the Stability of Both Pd+ and Pd2+ Ion-Exchanged into H-CHA

, Authors: Jeroen Van der Mynsbrugge, Martin Head-Gordon, Alexis T. Bell
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13237373.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photoelectron Spectra of Gd2O2− and Non-Monotonic Photon-Energy Dependent Variations in Populations of Close-Lying Neutral States

, Authors: Jarrett L. Mason, Hassan Harb, Ali Abou Taka, Abbey McMahon, Caleb D. Huizenga, Hector H. Corzo, Hrant Hratchian, Caroline Chick Jarrold
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13237307.v1
 
Category: Catalysis
,
Working Paper
, Title:

Enhanced Photocatalytic Activation of Methane C-H Bond by Incorporate Cerium into ETS-10

, Authors: Yang Cao
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.12974912.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

How Natural Materials Remove Heavy Metals from Water: Mechanistic Insights from Molecular Dynamics Simulations

, Authors: Fabio Pietrucci, Mauro Boero, Wanda Andreoni
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13238066.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Design of a Small-Scale Supercritical Water Oxidation Reactor. Part II: Numerical Modeling and Validation

, Authors: Anmol L. Purohit, John Misquith, Stuart Moore, Brian Pinkard, John Kramlich, Per G. Reinhall, Igor V. Novosselov
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13173278.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Population-level Membrane Diversity Triggers Growth and Division of Protocells

, Authors: Ö. Duhan Toparlak, Anna Wang, Sheref Mansy
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13238402.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transfer Learning with Graph Neural Networks for Optoelectronic Properties of Conjugated Oligomers

, Authors: Chee Kong Lee, Chengqiang Lu, Yue Yu, Qiming Sun, Chang-Yu Hsieh, Shengyu Zhang, Qi Liu, Liang Shi
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13238414.v1
 
Category: Materials Science
,
Working Paper
, Title:

Unveiling Structural Disorders in Honeycomb Layered Oxide: Na2Ni2TeO6

, Authors: Titus Masese, Yoshinobu Miyazaki, Josef Rizell, Godwill Mbiti Kanyolo, Teruo Takahashi, Miyu Ito, Hiroshi Senoh, Tomohiro Saito
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13238528.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Brittle Behaviour in Aspirin Crystals: Evidence of Spalling Fracture

, Authors: Benjamin P. A. Gabriele, Craig J. Williams, Douglas Stauffer, Brian Derby, Aurora J. Cruz-Cabeza
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13238708.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Technoeconomic Evaluation of the Potential of Industrial Biotechnology for the Competitive Production of Commodity and Bulk Chemicals

, Authors: Jennifer Hennigan, Phillip Wagner, Chris Burk, John Efromson, Zhixia Ye, Matthew Lipscomb, Michael Lynch
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13238996.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Dynamics of Ion Locking in Doubly Polymerized Ionic Liquids

, Authors: Swati Arora, Julisa Rozon, Jennifer Laaser
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13239059.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Computational Methods for Training Set Selection and Error Assessment Applied to Catalyst Design: Guidelines for Deciding Which Reactions to Run First and Which to Run Next

, Authors: Scott Denmark, Andrew Zahrt, William Darrow, Brennan Rose, Jeremy Henle
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13239422.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Improving Robustness of LCA Results Through Stakeholder Engagement: A Case Study of Emerging Oil Sands Technologies

, Authors: Sylvia Sleep, Zainab Dadashi, yuanlei chen, Adam R. Brandt, Heather L. MacLean, Joule A. Bergerson
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13221539.v1
 
Category: Energy
,
Working Paper
, Title:

Hydrogen from Wood Gasification with CCS - a Technoenvironmental Analysis of Production and Use as Transport Fuel

, Authors: Cristina Antonini, Karin Treyer, Emanuele Moioli, christian bauer, Marco Mazzotti
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13213553.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab Initio Molecular Dynamics Simulation of Zinc metalloproteins with Enhanced Self-Organizing Incremental High Dimensional Neural Network

, Authors: Mingyuan Xu, Tong Zhu, John ZH Zhang
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13207967.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Helixvis: Visualize α-Helical Peptides in Python

, Authors: Vigneshwar Subramanian, Raoul Wadhwa, Regina Stevens-Truss
Version undefined posted 16 November 2020
Posted
Nov 16, 2020
10.26434/chemrxiv.13206092.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SAMPL7 Host-Guest Challenge Overview: Assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

, Authors: Martin Amezcua, Léa El Khoury, David Mobley
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.12768353.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electrostatically Tuning the Photodissociation of the Irgacure 2959 Photoinitiator in the Gas Phase by Cation Binding

, Authors: Samuel Marlton, Benjamin I. McKinnon, Nicholas Hill, Michelle Coote, Adam Trevitt
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13239488.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Augmented Lagrangian Method for Optimizing Non-Orthogonal Orbitals

, Authors: Masato Sumita, Naruki Yoshikawa
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13239665.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Operando Analysis of Semiconductor Junctions in Multi-Layered Photocathodes for Solar Water Splitting by Impedance Spectroscopy

, Authors: Wooseok Yang, Thomas Moehl, Erin Service, David Tilley
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13235192.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design, Synthesis, and Evaluation of Transition-State Analogs as Inhibitors of the Bacterial Quorum Sensing Autoinducer Synthase CepI

, Authors: Erin Higgins, Julian Kellner-Rogers, Alexandra Estanislau, Alec Esposito, Nora R. Vail, Sterling Payne, Julia Stockwell, Scott Ulrich
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13217774.v2
 
Category: Materials Science
,
Working Paper
, Title:

Negative Charge Management to Make Fragile Bonds No Longer Fragile towards Electrons for Robust Organic Optoelectronic Materials

, Authors: Rui Wang, Qing-Yu Meng, Yi-Lei Wang, JUAN QIAO
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.12698084.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Switch Chemistry at Cryogenic Conditions: Quantum Tunnelling under Electric Fields

, Authors: Omer Kirshenboim, Alexander Frenklah, Sebastian Kozuch
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13241228.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automatic discovery of chemical reactions using imposed activation

, Authors: Cyrille Lavigne, Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13008500.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

, Authors: Lieyang Chen, Anthony Cruz, Daniel R. Roe, Andrew Simmonett, Lauren Wickstrom, Nanjie Deng, Tom Kurtzman
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13140011.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Study of a Derivative of Chlorophosphine with Aliphatic and Aromatic Grignard Reagents: SN2@P or the Novel SN2@Cl Followed by SN2@C?

, Authors: Nandini Savoo, Lydia Rhyman, Ponnadurai Ramasami
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13242188.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Evaluation of Acquisition Modes for the Quantitative Analysis of Cross-Linked Peptides by Targeted and Untargeted Mass Spectrometry

, Authors: Hannah Britt, Tristan Cragnolini, Suniya Khatun, Abubakar Hatimy, Juliette James, Nathanael Page, Jonathan Williams, Christ Hughes, Richard Denny, Konstantinos Thalassinos, Hans Vissers
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13242068.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design of BET Inhibitor Prodrugs with Superior Efficacy and Devoid of Systemic Toxicities

, Authors: Farrukh Vohidov, Jannik N. Andersen, Kyriakos D. Economides, Michail V. Shipitsin, Olga Burenkova, James C. Ackley, Bhavatarini Vangamudi, Nolan M. Gallagher, Peyton Shieh, Matthew R. Golder, Jenny Liu, William K. Dahlberg, Hung V.-T. Nguyen, Deborah J. C. Ehrlich, Julie Kim, Sung Jin Huh, Allison M. Neenan, Joelle Baddour, Sattanathan Paramasivan, Elisa de Stanchina, Gaurab KC, David J. Turnquist, Jennifer K. Saucier-Sawyer, Paul W. Kopesky, Samantha W. Brady, Michael J. Jessel, Lawrence A. Reiter, Donald E. Chickering, Jeremiah Johnson, Peter Blume-Jensen
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13241966.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Design of Polyazamacrocyclic Gd3+ Theranostic Agent Combining MRI and Two-Photon PDT

, Authors: Laura Abad Galan, Nadège Hamon, Christophe Nguyen, Enikő Molnár, János Kiss, Jonathan Mendy, Kamel Hadj-Kaddour, Mélanie Onofre, György Trencsényi, Cyrille Monnereau, Maryline Beyler, Gyula Tircso, Magali Gary-Bobo, Olivier MAURY, Raphael Tripier
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13244447.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Transcription Factor Allosteric Regulation Through Substrate Coordination to Zinc

, Authors: Beatriz Almeida, Jennifer Kaczmarek, Pedro Figueiredo, Kristala LJ Prather, Alexandra Carvalho
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13099880.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Late Stage Diversification of an Unsymmetrical Ligand Scaffold for Multi-functional cis-Pd2L4 Nanocage Libraries

, Authors: James Lewis
Version undefined posted 17 November 2020
Posted
Nov 17, 2020
10.26434/chemrxiv.13246715.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Nile Red-Based GPCR Ligands as Ultrasensitive Probes of the Local Lipid Microenvironment of the Receptor

, Authors: Fabien Hanser, Claire Marsol, Christel Valencia, Pascal Villa, Andrey S. Klymchenko, Dominique Bonnet, Iuliia Karpenko
Version undefined posted 18 November 2020
Posted
Nov 18, 2020
10.26434/chemrxiv.13246796.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Shipworm symbiosis ecology-guided discovery of an antibiotic that kills colistin-resistant Acinetobacter

, Authors: Bailey W. Miller, Albebson L. Lim, Zhenjian Lin, Jeannie Bailey, Louis R. Barrows, Colin Manoil, Eric W. Schmidt, Margo G. Haygood
Version undefined posted 18 November 2020
Posted
Nov 18, 2020
10.26434/chemrxiv.13215578.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Retrained Generic Antibodies Can Recognize SARS-CoV-2

, Authors: Yanxiao Han, Katherine McReynolds, Petr Kral
Version undefined posted 18 November 2020
Posted
Nov 18, 2020
10.26434/chemrxiv.13249559.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rapid Access to Diverse Potassium Acyltrifluoroborates (KATs) Through Late-Stage Chemoselective Cross-Coupling Reactions

, Authors: Xingwang Deng, Guan Zhou, Xiao Han, Khadim Ullah, Rajavel Srinivasan
Version undefined posted 18 November 2020
Posted
Nov 18, 2020
10.26434/chemrxiv.13249631.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rotaxanes as Cages to Control DNA Binding, Cytotoxicity and Cellular Uptake of a Small Molecule

, Authors: Timothy Kench, Peter A. Summers, Marina K. Kuimova, James Lewis, Ramon Vilar
Version undefined posted 18 November 2020
Posted
Nov 18, 2020
10.26434/chemrxiv.13249643.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Activation of Ammonia and Hydrazine by Electron Rich Fe(II) Complexes Supported by a Dianionic Pentadentate Ligand Platform Through a Common Terminal Fe(III) Amido Intermediate

, Authors: Lucie Nurdin, Yan Yang, Peter Neate, Warren Piers, Laurent Maron, Michael L. Neidig, Jian-Bin Lin, Benjamin S. Gelfand
Version undefined posted 18 November 2020
Posted
Nov 18, 2020
10.26434/chemrxiv.13249889.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Protic Ionic Liquids Can Be Both Free Proton Conductors and Benign Superacids .

, Authors: younes ansari, kazuhide ueno, Austen Angell
Version undefined posted 18 November 2020
Posted
Nov 18, 2020
10.26434/chemrxiv.13249814.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rapid Construction of Tetralin, Chromane, and Indane Motifs via Cyclative C−H/C−H Coupling: Four-Step Total Synthesis of (±)-Russujaponol F

, Authors: Zhe Zhuang, Alastair Herron, Shuang Liu, jin-quan yu
Version undefined posted 18 November 2020
Posted
Nov 18, 2020
10.26434/chemrxiv.13250294.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

3D Fuzzy Graphene Microelectrode Array for Neurotransmitter Sensing at Sub-cellular Spatial Resolution

, Authors: Elisa Castagnola, Raghav Garg, Sahil Rastogi, Tzahi Cohen-Karni, Xinyan Tracy Cui
Version undefined posted 18 November 2020
Posted
Nov 18, 2020
10.26434/chemrxiv.13235348.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A Directive Ni Catalyst Overrides Conventional Site-Selectivity in Pyridine C–H Alkenylation

, Authors: Tao Zhang, Yu-Xin Luan, Nelson Lam, Jiang-Fei Li, Yue Li, Mengchun Ye, jin-quan yu
Version undefined posted 18 November 2020
Posted
Nov 18, 2020
10.26434/chemrxiv.13250420.v1
 
Category: Catalysis
,
Working Paper
, Title:

Electron Transfer Limitation in Carbon Dioxide Reduction Revealed by Data-Driven Tafel Analysis

, Authors: Steven M. Brown, Michael Orella, Yung Wei Hsiao, Yuriy Román-Leshkov, Yogesh Surendranath, Martin Z. Bazant, Fikile Brushett
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13244906.v1
 
Category: Materials Science
,
Working Paper
, Title:

The Effect of Aluminium Addition on Solid Solution Strengthening in CoCrFeMnNi High Entropy Alloy: Experiment and Modelling

, Authors: Jitesh Kumar, Nilesh P Gurao, Krishanu Biswas
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13251284.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

H2S Stability of Metal-Organic Frameworks: A Computational Assessment

, Authors: Pengbo Lyu, Guillaume Maurin
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13251356.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Rationalizing Viral Drug Target Identification Using Computational Approaches : The SARS-CoV-2 Spike Glycoprotein S Case Study

, Authors: Petr Popov, Pavel Buslaev, Igor Kozlovskii, Mark Zaretskii, Dmitry Karlov, Alexander Morozov
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13251560.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Hydroxamic acid-modified peptide microarrays for profiling isozyme-selective interactions and inhibition of histone deacetylases

, Authors: Carlos Moreno-Yruela, Michael Bæk,, Adela-Eugenie Vrsanova, Hans M. Maric, Clemens Schulte, Christian Adam Olsen
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.11513163.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

, Authors: Jose Jimenez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13252286.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tapping the Unexplored Potential of Marine Fungi and Edible Mushrooms for in Silico Screening of Anti-Viral Bioactive Compounds Against SARS-CoV-2 for Rapid Development of Nutraceuticals

, Authors: Amit Kumar Srivastav, Jyoti Jaiswal, Umesh Kumar
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13252373.v1
 
Category: Catalysis
,
Working Paper
, Title:

Facile Preparation of a Binderless Hierarchical Beta Zeolite in Shaped Form and with Improved Acidity for Catalysis

, Authors: Jiaxu Liu, Zhenmei Zhang, Chunyan Liu, Gianvito Vilé, Guang Xiong, Ning He
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13252604.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Viscoelastic Phase Patterning in Artificial Protein Hydrogels

, Authors: Peter Rapp, Bradley Silverman
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13250102.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ClassicalGSG: Prediction of logP Using Classical Molecular Force Fields and Geometric Scattering for Graphs

, Authors: Nazanin Donyapour, Matthew Hirn, Alex Dickson
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13256222.v1
 
Category: Catalysis
,
Working Paper
, Title:

Outstanding Performance of Highly-Dispersed Zinc Species on Zeolites for the Continuous and Selective Dehydrogenation of Ethane with CO2 as Soft Oxidant

, Authors: Jiaxu Liu, Ning He, Zhenmei Zhang, Jinpeng Yang, Xiao Jiang, Ji Su, Miao Shu, Rui Si, Guang Xiong, Hong-bin Xie, Gianvito Vilé
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13252520.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Activity-Based Fluorescent Sensor for the Detection of the Phenol Sulfotransferase SULT1A1 in Living Cells

, Authors: Regina A. Baglia, Kira Mills, Koushambi Mitra, Jasmine Tutol, Darby Ball, Kierstin Page, Jyothi Kallu, Sriharika Gottipolu, Sheena D’Arcy, Steven O. Nielsen, Sheel Dodani
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13215167.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Polymeric Encapsulation of a Ru(II)-based Photosensitizer for Folate Targeted Photodynamic Therapy of Drug Resistant Cancers

, Authors: Johannes Karges, Mickaël Tharaud, Gilles Gasser
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13258613.v1
 
Category: Chemical Education
,
Working Paper
, Title:

A Chemical Definition of Efficiency

, Authors: Felix Kaspar
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.13251344.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis and styrene copolymerization of halogen novel ring-substituted isobutyl phenylcyanoacrylates

, Authors: Escalante, Gabrielle, Escalante, Victoria, Amanda A. Hartoun, Cynhia B. Hsu, Yousef A. Ibrahim, Will R. Jones, Charles Y. Jun, Madeleine M. Karpiuk, Eghe S. Obaseki, Phillip A. Osak, Jessica R. Schwartzwald, Ryan W. Sloan, Sara M. Rocus, William S. Schjerven, Gregory Kharas
Version undefined posted 19 November 2020
Posted
Nov 19, 2020
10.26434/chemrxiv.11336852.v5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synergistic Effect of Hydrogen Bonding and π-π Stacking Enables Long Cycle Life in Organic Electrode Materials

, Authors: Madison R. Tuttle, Shelby Davis, Shiyu Zhang
Version undefined posted 20 November 2020
Posted
Nov 20, 2020
10.26434/chemrxiv.13259303.v1
 
Category: Catalysis
,
Working Paper
, Title:

Catechol as a New Electron Hot Spot of Carbon Nitride

, Authors: Kimoon Lee, Jeonga Kim, Saehan Choi, Nyeongbeen Jo, yoonsung Nam
Version undefined posted 20 November 2020
Posted
Nov 20, 2020
10.26434/chemrxiv.13259636.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

, Authors: na'il mitchell
Version undefined posted 20 November 2020
Posted
Nov 20, 2020
10.26434/chemrxiv.13239467.v3
 
Category: Materials Science
,
Working Paper
, Title:

Synthesis, Properties, and Derivatization of Poly(dihydrogermane): A Germanium-based Polyethylene Analogue

, Authors: Haoyang Yu, Chuyi Ni, Alyxandra Thiessen, Ziqi Li, Jonathan G.C. Veinot
Version undefined posted 20 November 2020
Posted
Nov 20, 2020
10.26434/chemrxiv.13256729.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Analysis for Photo-Induced Phenomena of 1-Methyl-3-(N-(1,8- Naphthalimidyl)ethyl)imidazolium Salts

, Authors: Takehiro Fujita, Kei Terayama, Masato Sumita, Hironori Izawa, Koji Tsuda, Kenji Morihashi
Version undefined posted 20 November 2020
Posted
Nov 20, 2020
10.26434/chemrxiv.13259726.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Machine Learning Transition Temperatures from 2D Structure

, Authors: Andrew Sifain, Samuel Yalkowsky, Betsy Rice, Brian Barnes
Version undefined posted 20 November 2020
Posted
Nov 20, 2020
10.26434/chemrxiv.11320295.v3
 
Category: Polymer Science
,
Working Paper
, Title:

Electronic Properties and Photocatalytic Hydrogen Evolution Rates for Alternating Conjugated Copolymers: Predictions and Insights by Data-Driven Models

, Authors: Yuzhi Xu, Cheng-Wei Ju, Bo Li, Qiu-Shi Ma, Lianjie Zhang, Junwu Chen
Version undefined posted 20 November 2020
Posted
Nov 20, 2020
10.26434/chemrxiv.12911939.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2 A Computational Research

, Authors: Yumiao Ma
Version undefined posted 20 November 2020
Posted
Nov 20, 2020
10.26434/chemrxiv.13256831.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Switching Energy Dissipation Pathway: in situ Proton-Induced Transformation of AIE-Active Self-assembly to Boost Photodynamic Therapy

, Authors: Jie Li, Jianxing Wang, Jianyu Zhang, Xiyao Hu, Dong Wang, Ben Zhong Tang
Version undefined posted 20 November 2020
Posted
Nov 20, 2020
10.26434/chemrxiv.13259501.v1
 
Category: Energy
,
Working Paper
, Title:

Assessing Capacity Loss Remediation Methods for Asymmetric Redox Flow Battery Chemistries Using Levelized Cost of Storage

, Authors: Kara Rodby, Mike Perry, Fikile Brushett
Version undefined posted 20 November 2020
Posted
Nov 20, 2020
10.26434/chemrxiv.13260233.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Protein Acylation by Saturated Very Long Chain Fatty Acids and Endocytosis Are Involved in Necroptosis

, Authors: Apoorva Pradhan, Daniel Lu, Laura Parisi, Shichen Shen, Ilyas Berhane, Samuel L. Galster, Kiana Bynum, Viviana Monje-Galvan, Omer Gokcumen, Sherry Chemler, Jun Qu, Jason G. Kay, Ekin Atilla-Gokcumen
Version undefined posted 20 November 2020
Posted
Nov 20, 2020
10.26434/chemrxiv.13262771.v1
 
Category: Materials Science
,
Working Paper
, Title:

Titanium-interlayer Mediated Hydroxyapatite Coating on Polyetheretherketone: A Prospective Study in Patients with Single-level Cervical Degenerative Disc Disease

, Authors: Ce zhu, Miaomiao He, Lili Mao, Tao LI, Li Zhang, Limin Liu, Ganjun Feng, Yueming Song
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13265312.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Red-to-Blue Photon Upconversion Enabled by One Dimensional CdTe Nanorods

, Authors: Zachary A. VanOrman, Carl R. Conti III, Geoffrey F. Strouse, Lea Nienhaus
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13262792.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Virtual Screening of FDA Approved Drugs Against Nsp15 Endoribonuclease from SARS CoV-2

, Authors: Althaf Shaik, Nalini Natarajan, Sivapriya Kirubakaran, Vijay Thiruvenkatam
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13265519.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling Molecules Under Pressure with Gaussian Potentials

, Authors: Maximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, Martin Head-Gordon, Tim Stauch
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13265555.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Target2drug : A Novel Programmatic Workflow to Automate in Silico Drug Discovery

, Authors: Ben Geoffrey A S, Rafal Madaj, Akhil Sanker, Pavan Preetham Valluri, Judith Gracia, Harshmeet Singh
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13262603.v1
 
Category: Materials Science
,
Working Paper
, Title:

Machine Learning and High-Throughput Robust Design of P3HT-CNT Composite Thin Films for High Electrical Conductivity

, Authors: Daniil Bash, Yongqiang Cai, Chellappan Vijila, Swee Liang Wong, Yang Xu, Pawan Kumar, Jin Da Tan, Anas Abutaha, Jayce Jian Wei Cheng, Yee Fun Lim, Isaac Parker Siyu Tian, Zekun Ren, Wai Kuan Wong, Flore Mekki-Berrada, Jatin Nitin Kumar, Saif Khan, Qianxiao Li, Tonio Buonassisi, Kedar Hippalgaonkar
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13265288.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Modular, Argon-Driven Flow Platform for Natural Product Synthesis and Late-Stage Transformations

, Authors: Merlin Kleoff, Johannes Schwan, Mathias Christmann, Philipp Heretsch
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13266260.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Differential Mobility Spectrometry-Mass Spectrometry (DMS-MS) for Uranium Ion Prefiltration to Improve Isotope Ratio Analysis

, Authors: Ifeoluwa Ayodeji, Nelson Rapalo Perdomo, Jacob T. Shelley, Theresa Evans-Nguyen
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13265306.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Heterogeneous Intramolecular Electric Field as a Descriptor of Diels-Alder Reactivity

, Authors: Matthew Hennefarth, Anastassia N. Alexandrova
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13266704.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thionation Induces Efficient Generation of Excited Triplet State and Singlet Oxygen: Heavy Atom-Free BODIPY Photosensitizers Based on S1(n,π*) State

, Authors: Wenbin Hu, XIan-Fu Zhang, Mingyu Liu
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13269995.v1
 
Category: Catalysis
,
Working Paper
, Title:

On the Use of Catalysis to Bias Reaction Pathways in out Of-Equilibrium Systems

, Authors: Michelle van der Helm, Tuanke de Beun, Rienk Eelkema
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13270124.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Vibrational Excitation Initiates Biomimetic Charge-Coupled Motions in the Electronic Ground State

, Authors: Gourab Chatterjee, Ajay Jha, Alejandro Blanco-Gonzalez, Vandana Tiwari, Madushanka Manathunga, Hong-Guang Duan, Friedjof Tellkamp, Valentyn I. Prokhorenko, Nicolas Ferré, Jyotishman Dasgupta, Massimo Olivucci, R. J. Dwayne Miller
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13270469.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hopping Conductance in Molecular Wires Exhibits a Large HeavyAtom Kinetic Isotope Effect

, Authors: Quyen nguyen, C. Daniel Frisbie
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13270553.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Double-Helix Supramolecular Nanofibers Assembled from Negatively Curved Nanographenes

, Authors: Kenta Kato, Kiyofumi Takaba, Saori Maki-Yonekura, Nobuhiko Mitoma, Yusuke Nakanishi, Taishi Nishihara, Taito Hatakeyama, Takuma Kawada, Yuh Hijikata, Jenny Pirillo, Lawrence T. Scott, Koji Yonekura, Yasutomo Segawa, Kenichiro Itami
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13270607.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Biocompatible Dual-AIEgen System without Spectral Overlap for Quantitation of Microbial Viability and Monitoring of Biofilm Formation

, Authors: Wei He, Zheng Zheng, Haotian Bai, Ling-Hong Xiong, Lei Wang, Yinghui Li, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Qinghua Hu, Jinquan Cheng, Ben Zhong Tang
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13269617.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Salt Dependent Mesoscopic Model for RNA with Multiple Strand Concentrations

, Authors: Izabela Ferreira, Tauanne Dias Amarante, Gerald Weber
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13271594.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis and Chemoproteomics Connect Curcusone Diterpenes with Oncogenic Protein BRAT1

, Authors: Chengsen Cui, Brendan G. Dwyer, Chang Liu, Daniel Abegg, Zhongjian Cai, Dominic Hoch, Xianglin Yin, Nan Qiu, Jieqing Liu, Alexander Adibekian, Mingji Dai
Version undefined posted 23 November 2020
Posted
Nov 23, 2020
10.26434/chemrxiv.13271702.v1
 
Category: Energy
,
Working Paper
, Title:

The Role of Al3+-Based Aqueous Electrolytes in the Charge Storage Mechanism of MnOx Cathodes

, Authors: Véronique Balland, Mickaël Mateos, Kenneth D. Harris, Benoit Limoges
Version undefined posted 24 November 2020
Posted
Nov 24, 2020
10.26434/chemrxiv.13272980.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Completion of Partial Reaction Equations

, Authors: Alain C. Vaucher, Philippe Schwaller, Teodoro Laino
Version undefined posted 24 November 2020
Posted
Nov 24, 2020
10.26434/chemrxiv.13273310.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

In Situ Generation of Radical Initiators: Air Stable Amine-Borane Complexes Promote Atom Transfer Radical Additions of Alkyl Halides to Alkenes

, Authors: Virginie Liautard, Marine Delgado, Boris Colin, Laurent Chabaud, Guillaume Michaud, Mathieu Pucheault
Version undefined posted 24 November 2020
Posted
Nov 24, 2020
10.26434/chemrxiv.13274543.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Piezoelectricity of a Ferrocene-based Organic Small Molecule

, Authors: Xing Feng, Ling Li, Jianyu Zhang, Xiaohui Wang, Qingsong Wang, Wei Gao, Carl Redshaw, Nengjie Huo, Jingbo Li, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 24 November 2020
Posted
Nov 24, 2020
10.26434/chemrxiv.13271750.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Organ-Specific Treatment for COVID-19: Rationale, Evidence, and Potential Candidates

, Authors: mojdeh rahmanian, seyedeh zahra mousavi, Ashkan Sami
Version undefined posted 24 November 2020
Posted
Nov 24, 2020
10.26434/chemrxiv.13274936.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Chromium Reduction via a Semi-Conducting Hematite Electrode: Implications for Microbial Cycling of Metals in Natural Soils

, Authors: Michael Chen, Neha Mehta, Benjamin D. Kocar
Version undefined posted 24 November 2020
Posted
Nov 24, 2020
10.26434/chemrxiv.13275005.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Real Space Delocalization, Resonance and Aromaticity

, Authors: Leonard Reuter, Arne Lüchow
Version undefined posted 24 November 2020
Posted
Nov 24, 2020
10.26434/chemrxiv.13274930.v1
 
Category: Materials Science
,
Working Paper
, Title:

Ultrasound Luminescence Chemical Imaging: A Tool for Detection of Implant Infection via Monitoring of pH Changes at Implant Surface

, Authors: Sriparna Bhattacharya, Gretchen Schober, Unaiza Uzair, Morgan Reel, Herbert Behlow, LSSN Vigjna Abbaraju, Apparao M. Rao, Jeffrey Anker
Version undefined posted 24 November 2020
Posted
Nov 24, 2020
10.26434/chemrxiv.13275254.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Theoretical Study of Stability, Structure, and Optical Spectra of Ultra-Small Silver Clusters Using Density Functional Theory

, Authors: Mohsen Farshad, Duwage Perera, jayendran Rasaiah
Version undefined posted 24 November 2020
Posted
Nov 24, 2020
10.26434/chemrxiv.13272443.v1
 
Category: Materials Science
,
Working Paper
, Title:

Silica Sol-Gel Microbead Encapsulation as a Novel Delivery Method for Symbiotic Microbes

, Authors: Luke Elissiry, Jingwen Sun, Ann M. Hirsch, Chong Liu
Version undefined posted 24 November 2020
Posted
Nov 24, 2020
10.26434/chemrxiv.13277495.v1
 
Category: Catalysis
,
Working Paper
, Title:

Accessing Chemo- and Regioselective Benzylic and Aromatic Oxidations by Protein Engineering of an Unspecific Peroxygenase

, Authors: Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs, Martin Weissenborn
Version undefined posted 24 November 2020
Posted
Nov 24, 2020
10.26434/chemrxiv.13265618.v1
 
Category: Catalysis
,
Working Paper
, Title:

Atomically Dispersed Iridium on MgO(111) Nanosheets Catalyze Benzene-Ethylene Coupling towards Styrene

, Authors: Pengxin Liu, xing huang, Deni Mance, Christophe Copéret
Version undefined posted 24 November 2020
Posted
Nov 24, 2020
10.26434/chemrxiv.13280408.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unknown Knowns: Case Studies in Uncertainties in the Computation of Thermochemical Parameters

, Authors: John Simmie
Version undefined posted 25 November 2020
Posted
Nov 25, 2020
10.26434/chemrxiv.13280471.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Quick Policy to Filter Reactions Based on Feasibility in AI-Guided Retrosynthetic Planning

, Authors: Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum
Version undefined posted 25 November 2020
Posted
Nov 25, 2020
10.26434/chemrxiv.13280495.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ultra-Low Molecular Weight Photoswitchable Hydrogelators

, Authors: Fayaz Larik, Lucy Fillbrook, Sandra Nurttila, Adam D Martin, Rhiannon P. Kuchel, Karrar Al Taief, Mohan Bhadbhade, Jonathon Beves, Pall Thordarson
Version undefined posted 25 November 2020
Posted
Nov 25, 2020
10.26434/chemrxiv.12950858.v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Consecutive Photocatalysis vs Electro-Photocatalysis. Excitation of Radical Anions of Naphthalene Diimides.

, Authors: Sofia Caby, Lydia M. Bouchet, Juan E. Argüello, Roberto A. Rossi, Javier Bardagi
Version undefined posted 25 November 2020
Posted
Nov 25, 2020
10.26434/chemrxiv.13208063.v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

An All-Photonic Molecular Amplifier and Binary Flip-flop

, Authors: Thomas MacDonald, Timothy Schmidt, Jonathon Beves
Version undefined posted 25 November 2020
Posted
Nov 25, 2020
10.26434/chemrxiv.13277855.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Melt-Polymerization of Acrylamide Initiated by Nucleophiles: A Route Towards Highly Branched and Amorphous Polyamide 3

, Authors: David Edinger, Hansjörg Weber, Ema Žagar, David Pahovnik, Christian Slugovc
Version undefined posted 25 November 2020
Posted
Nov 25, 2020
10.26434/chemrxiv.13281194.v1
 
Category: Catalysis
,
Working Paper
, Title:

Photoelectrocatalytic Cross-Dehydrogenative Coupling of Unactivated Aliphatic Hydrogen Donors with Benzothiazoles: Synthetic Applications and Mechanistic Insights

, Authors: Luca Capaldo, Lorenzo L. Quadri, Daniele Merli, Davide Ravelli
Version undefined posted 25 November 2020
Posted
Nov 25, 2020
10.26434/chemrxiv.13281182.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

STopTox: An In-Silico Alternative to Animal Testing for Acute Systemic and TOPical TOXicity

, Authors: Joyce V. V. B. Borba, Vinicius Alves, Rodolpho Braga, Daniel Korn, Kirsten Overdahl, Arthur C. Silva, Steven Hall, Erik Overdahl, Judy Strickland, DAvid Allen, Nicole Kleinstreuer, Carolina Andrade, Eugene Muratov, Alexander Tropsha
Version undefined posted 25 November 2020
Posted
Nov 25, 2020
10.26434/chemrxiv.13283930.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Chemoselective Synthesis of Hindered Amides via Cobalt-Catalyzed Intermolecular Oxidative Hydroamidation

, Authors: Yun-Nian Yin, Rui-Qi Ding, Dong-Chen Ouyang, Qing Zhang, Rong Zhu
Version undefined posted 25 November 2020
Posted
Nov 25, 2020
10.26434/chemrxiv.13285484.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Engender Persistent Organic Room-Temperature Phosphorescence by Trace Ingredient Incorporation

, Authors: Bingbing Ding, Liangwei Ma, Zizhao Huang, Xiang Ma, He Tian
Version undefined posted 25 November 2020
Posted
Nov 25, 2020
10.26434/chemrxiv.13285589.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Improved Description of Charge Transfer Potential Energy Surfaces via Spin-Component Scaled CC2 and ADC(2) Methods

, Authors: Attila Tajti, Balázs Kozma, Péter Szalay
Version undefined posted 25 November 2020
Posted
Nov 25, 2020
10.26434/chemrxiv.13173176.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Measuring the Concentration of Protein Nanoparticles Synthesized by Desolvation Method: Comparison of Bradford Assay, BCA Assay, hydrolysis/UV Spectroscopy and Gravimetric Analysis

, Authors: Pavel Khramtsov, Tatyana Kalashnikova, Maria Bochkova, Maria Kropaneva, Valeria Timganova, Svetlana A. Zamorina, Mikhail B. Rayev
Version undefined posted 26 November 2020
Posted
Nov 26, 2020
10.26434/chemrxiv.13285712.v1
 
Category: Materials Science
,
Working Paper
, Title:

Simple Acridan-Based Multi-Resonance Structures Enable Highly-Efficient Narrowband Green TADF Electroluminescence

, Authors: pengcheng jiang, Lisi Zhan, Xiaosong Cao, Xialei Lv, Shaolong Gong, Changjiang Zhou, Zhongyan Huang, Fan Ni, Yang Zou, Chuluo Yang
Version undefined posted 26 November 2020
Posted
Nov 26, 2020
10.26434/chemrxiv.13285847.v1
 
Category: Materials Science
,
Working Paper
, Title:

Cooperative Light-Induced Breathing of Soft Porous Crystals via Azobenzene Buckling

, Authors: Simon Krause, Jack D. Evans, Volodymyr Bon, Stefano Crespi, Wojciech Danowski, Wesley R Browne, Sebastian Ehrling, Francesco Walenszus, Dirk Wallacher, Nico Grimm, Daniel D. Többens, Manfred S. Weiss, Stefan Kaskel, Ben L. Feringa
Version undefined posted 26 November 2020
Posted
Nov 26, 2020
10.26434/chemrxiv.13286009.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

RetroPrime: A Chemistry-Inspired and Transformer-based Method for Retrosynthesis Predictions

, Authors: Xiaorui Wang, Jiezhong Qiu, Yuquan Li, Guangyong Chen, Huanxiang Liu, Ben Liao, Chang-Yu Hsieh, Xiaojun Yao
Version undefined posted 26 November 2020
Posted
Nov 26, 2020
10.26434/chemrxiv.12971942.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Frustrated Flexibility in Metal-Organic Frameworks

, Authors: Roman Pallach, Julian Keupp, Kai Terlinden, Louis Frentzel-Beyme, Marvin Kloß, Andrea Machalica, Julia Kotschy, Suresh K. Vasa, Philip A. Chater, Christian Sternemann, Michael T. Wharmby, Rasmus Linser, Rochus Schmid, Sebastian Henke
Version undefined posted 26 November 2020
Posted
Nov 26, 2020
10.26434/chemrxiv.13286312.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Zero-field NMR J-Spectroscopy of Organophosphorus Compounds

, Authors: Seyma Alcicek, Piotr Put, Vladimir Kontul, Szymon Pustelny
Version undefined posted 26 November 2020
Posted
Nov 26, 2020
10.26434/chemrxiv.13286477.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

, Authors: Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond
Version undefined posted 26 November 2020
Posted
Nov 26, 2020
10.26434/chemrxiv.13286741.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq)

, Authors: Man Nguyen Thi Hong, Ondrej Tichacek, Hector Martinez-Seara, Philip E. Mason, Pavel Jungwirth
Version undefined posted 26 November 2020
Posted
Nov 26, 2020
10.26434/chemrxiv.13286723.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Covalent and Non-Covalent Binding Free Energy Calculations for Peptidomimetic Inhibitors of SARS-CoV-2 Main Protease

, Authors: Ernest Awoonor-Williams, Abd Al-Aziz A. Abu-Saleh
Version undefined posted 26 November 2020
Posted
Nov 26, 2020
10.26434/chemrxiv.13288463.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Shape of Water in Zeolites and Its Impact on Epoxidation Catalysis

, Authors: Daniel Bregante, Matthew Chan, Jun Zhi Tan, E. Zeynep Ayla, Christopher P. Nicholas, Diwakar Shukla, David Flaherty
Version undefined posted 26 November 2020
Posted
Nov 26, 2020
10.26434/chemrxiv.13288805.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

COVID-19 Knowledge Extractor (COKE): A Tool and a Web Portal to Extract Drug - Target Protein Associations from the CORD-19 Corpus of Scientific Publications on COVID-19

, Authors: Daniel Korn, Vera Pervitsky, Tesia Bobrowski, Vinicius Alves, Charles Schmitt, Cristopher Bizon, Nancy Baker, Rada Chirkova, Artem Cherkasov, Eugene Muratov, Alexander Tropsha
Version undefined posted 26 November 2020
Posted
Nov 26, 2020
10.26434/chemrxiv.13289222.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Characterization of a Library of Vitamin A-Functionalized Polymethacrylate-Based Nanoparticles for siRNA Delivery

, Authors: Paul Klemm, Sophie Huschke, Marko Rodewald, Nadia Ehteshamzad, Mira Behnke, Xinyue Wang, Gizem Cinar, Ivo Nischang, Stephanie Hoeppener, Christine Weber, Adrian Press, Christiane Höppener, Tobias Meyer, Volker Deckert, Michael Schmitt, Jürgen Popp, Michael Bauer, Stephanie Schubert
Version undefined posted 26 November 2020
Posted
Nov 26, 2020
10.26434/chemrxiv.13289336.v1
 
Category: Catalysis
,
Working Paper
, Title:

Interfacial Hydroxyl Promotes the Reduction of 4 Nitrophenol by Ag-Based Catalysts Confined in Dendritic Mesoporous Silica Nanospheres

, Authors: Xiao-Dan Hu, Bingqian Shan, Ran Tao, Taiqun Yang, Kun Zhang
Version undefined posted 27 November 2020
Posted
Nov 27, 2020
10.26434/chemrxiv.13290308.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Assessment of Hinge-Type Models for Electron Donors in Reaction Centers of Photosystems I and II as Well as of Purple Bacteria

, Authors: Denis Artiukhin, Patrick Eschenbach, Jörg Matysik, Johannes Neugebauer
Version undefined posted 27 November 2020
Posted
Nov 27, 2020
10.26434/chemrxiv.13292216.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mitochondria-Targeted Inhibitors of the Human SIRT3 Lysine Deacetylase

, Authors: Kathrin Sten Troelsen, Michael Bæk,, Alexander Lund Nielsen, Andreas Stahl Madasen, Nima Rajabi, Christian Adam Olsen
Version undefined posted 27 November 2020
Posted
Nov 27, 2020
10.26434/chemrxiv.12315455.v2
 
Category: Energy
,
Working Paper
, Title:

Carbon-Loaded Flexible Electrode Films for Li-O2 Cells: Preparation, Porosity, Homogeneity and Electrochemical Characterization

, Authors: caroline gaya, Alejandro A. Franco, Christine Surcin, Matthieu Courty, Dominique LARCHER
Version undefined posted 27 November 2020
Posted
Nov 27, 2020
10.26434/chemrxiv.13292759.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analyses

, Authors: Chiduru Watanabe, Yoshio Okiyama, Shigenori Tanaka, Kaori Fukuzawa, Teruki Honma
Version undefined posted 27 November 2020
Posted
Nov 27, 2020
10.26434/chemrxiv.13200176.v3
 
Category: Catalysis
,
Working Paper
, Title:

Biodiesel Production from Sunflower Oil Using K2CO3 Impregnated Kaolin Novel Solid Base Catalyst

, Authors: Shayan Jalalmanesh, Mohammad Kazemeini, Mohamad Hosein Rahmani, Milad Zehtab Salmasi
Version undefined posted 27 November 2020
Posted
Nov 27, 2020
10.26434/chemrxiv.13213526.v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoinduced Regioselective Olefination of Arenes at Proximal and Distal Sites

, Authors: Argha Saha, Srimanta Guin, Wajid Ali, Trisha Bhattacharya, Sheuli Sasmal, Nupur Goswami, Gaurav Prakash, Soumya Kumar Sinha, Hediyala B. Chandrashekar, S. S. Anjana, Debabrata Maiti
Version undefined posted 27 November 2020
Posted
Nov 27, 2020
10.26434/chemrxiv.13292933.v1
 
Category: Catalysis
,
Working Paper
, Title:

Concise asymmetric syntheses of streptazone A and abikoviromycin

, Authors: Gustav J. Wørmer, Nikolaj L. Villadsen, Peter Nørby, Thomas Poulsen
Version undefined posted 27 November 2020
Posted
Nov 27, 2020
10.26434/chemrxiv.13293356.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Aging Process of Polyamidoamine Dendrimers: Effect of pH and Shaking in the Fluorescence Emission and Aggregation-State

, Authors: Igartua Daniela, David Ybarra, Dario Cabezas, Silvia del Valle Alonso, Fernando Alvira
Version undefined posted 27 November 2020
Posted
Nov 27, 2020
10.26434/chemrxiv.13293296.v1
 
Category: Materials Science
,
Working Paper
, Title:

Graphene Reinforced Polyether Ether Ketone Nanocomposites for Bone Repair Applications

, Authors: Nan Jiang, Peijie Tan, Miaomiao He, dan Sun, Li Zhang, Songsong Zhu
Version undefined posted 27 November 2020
Posted
Nov 27, 2020
10.26434/chemrxiv.13289525.v1
 
Category: Catalysis
,
Working Paper
, Title:

Water Oxidation Kinetics of Nanoporous BiVO4 Photoanodes Functionalised with Nickel/iron Oxyhydroxide Electrocatalysts

, Authors: Laia Francàs, Shababa Selim, Sacha Corby, Dongho Lee, Camilo Mesa, Ernest Pastor, Kyoung-Shin Choi, James R Durrant
Version undefined posted 30 November 2020
Posted
Nov 30, 2020
10.26434/chemrxiv.13295987.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Accurate Prediction of B-form/A-form DNA Conformation Propensity from Primary Sequence: A Machine Learning and Free energy Handshake

, Authors: Abhijit Gupta, Mandar Kulkarni, Arnab Mukherjee
Version undefined posted 30 November 2020
Posted
Nov 30, 2020
10.26434/chemrxiv.12599633.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Spotter's Guide to Dispersion in Surface-Confined Voltammetry Experiments

, Authors: Henry Lloyd-Laney, Martin Robinson, Alan Bond, Alison Parkin, David Gavaghan
Version undefined posted 30 November 2020
Posted
Nov 30, 2020
10.26434/chemrxiv.13296143.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Phospha-Wittig Reagents Rediscovered

, Authors: Priyanka Gupta, Jan-Erik Siewert, Tim Wellnitz, Malte Fischer, Wolfgang Baumann, Torsten Beweries, Christian Hering-Junghans
Version undefined posted 30 November 2020
Posted
Nov 30, 2020
10.26434/chemrxiv.13296311.v1
 
Category: Energy
,
Working Paper
, Title:

Kinetics of Hydride Transfer from Metal-Free Hydride Donors to CO2

, Authors: Ravindra Weerasooriya, Jonathan L. Gesiorski, Abdulaziz Alherz, Stefan Ilic, George Hargenrader, Charles B. Musgrave, Ksenija Glusac
Version undefined posted 30 November 2020
Posted
Nov 30, 2020
10.26434/chemrxiv.13296323.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Rapid and Efficient Autoclave Pre-Treatment to Extract Iodine-129 from Urine Samples for AMS Analysis

, Authors: Fahad Alotaibi, Matthew N. Herod, R. Jack Cornett
Version undefined posted 30 November 2020
Posted
Nov 30, 2020
10.26434/chemrxiv.13296359.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Syngas Molecules as Probes for Defects In 2D Hexagonal Boron Nitride: their Adsorption and Vibrations

, Authors: Tao Jiang, Duy Le, Takat B. Rawal, Talat S. Rahman
Version undefined posted 30 November 2020
Posted
Nov 30, 2020
10.26434/chemrxiv.13296521.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Capturing The Dynamic Association Between A Tris-Dipicolinate Lanthanide Complex And A Decapeptide: A Combined Paramagnetic NMR And Molecular Dynamics Exploration.

, Authors: Sandrine Denis-Quanquin, Alessio Bartocci, florence szczepaniak, François Riobé, Olivier MAURY, Elise Dumont, nicolas giraud
Version undefined posted 30 November 2020
Posted
Nov 30, 2020
10.26434/chemrxiv.13297694.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Can Halogen Clusters be Emissive?

, Authors: Zihao Zhao, Saixing Tang, Siyu Tao, Tianjia Yang, Yueying Lai, Wang Zhang Yuan
Version undefined posted 30 November 2020
Posted
Nov 30, 2020
10.26434/chemrxiv.13296869.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability

, Authors: Benjamin Rehl, Julianne M. Gibbs
Version undefined posted 30 November 2020
Posted
Nov 30, 2020
10.26434/chemrxiv.13296587.v1
 
Complete Archive
2024
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2023
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2022
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2021
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2020
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2019
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2018
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2017
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2016
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec