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Category: Physical Chemistry
,
Working Paper
, Title:

The Molecular Mechanisms of Photoactivation of Orange Carotenoid Protein Revealed by Molecular Dynamics

, Authors: Mattia Bondanza, Lorenzo Cupellini, Pietro Faccioli, Benedetta Mennucci
Version undefined posted 01 October 2020
Posted
Oct 01, 2020
10.26434/chemrxiv.13027955.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Phosphate Ions Alter the Binding of Daptomycin to Living Cell Membranes

, Authors: Lindsey Miller, Tessa Calhoun
Version undefined posted 01 October 2020
Posted
Oct 01, 2020
10.26434/chemrxiv.13031144.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Prevention of UVI Precipitation in Alkaline Aqueous Solutions by the Siderophore Desferrioxamine B

, Authors: Matthew Kirby, Jason Louis Sonnenberg, Jonathan S. Watson, Dominik Weiss
Version undefined posted 01 October 2020
Posted
Oct 01, 2020
10.26434/chemrxiv.13032428.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of a New Monometallic Manganese Layered Double Hydroxide with Unique Redox Properties

, Authors: Damien Cornu, Romain Coustel, Aurélien Renard, Pierrick Durand, Cédric Carteret, Christian Ruby
Version undefined posted 01 October 2020
Posted
Oct 01, 2020
10.26434/chemrxiv.13033718.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Data-Driven Perspective on the Colours of Metal-Organic Frameworks

, Authors: Kevin Maik Jablonka, Seyed Mohamad Moosavi, Mehrdad Asgari, Christopher Ireland, Luc Patiny, Berend Smit
Version undefined posted 01 October 2020
Posted
Oct 01, 2020
10.26434/chemrxiv.13033217.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces

, Authors: Oskar Weser, Leon Freitag, Kai Guther, Ali Alavi, Giovanni Li Manni
Version undefined posted 01 October 2020
Posted
Oct 01, 2020
10.26434/chemrxiv.12411125.v2
 
Category: Materials Science
,
Working Paper
, Title:

Conducting High-Spin (S = 1) Organic Diradical with Robust Stability

, Authors: Shuyang Zhang, Maren Pink, Tobias Junghoefer, Wenchao Zhao, Sheng-Ning Hsu, Suchada Rajca, Bryan W. Boudouris, Maria Benedetta Casu, Andrzej Rajca
Version undefined posted 01 October 2020
Posted
Oct 01, 2020
10.26434/chemrxiv.13027835.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A Chemically Consistent Graph Architecture for Massive Reaction Networks Applied to Solid-Electrolyte Interphase Formation

, Authors: Samuel Blau, Hetal Patel, Evan Spotte-Smith, Xiaowei Xie, Shyam Dwaraknath, Kristin Persson
Version undefined posted 01 October 2020
Posted
Oct 01, 2020
10.26434/chemrxiv.13028105.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Twistable Dipolar Aryl Rings as Electric Field Actuated Conformational Molecular Switches

, Authors: Kílian Jutglar Lozano, Raul Santiago, Jordi Ribas, Stefan Bromley
Version undefined posted 01 October 2020
Posted
Oct 01, 2020
10.26434/chemrxiv.13031843.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Bench-Stable Catalyst for the Rapid Hydrophosphination of Activated and Unactivated Alkenes

, Authors: Steven Dannenberg, Rory Waterman
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.12584498.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Design Considerations for Oligo(p-Phenyleneethynylene) Organic Radicals in Molecular Junctions

, Authors: Martin Sebastian Zöllner, Rukan Nasri, Haitao Zhang, Carmen Herrmann
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.11950665.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

crystIT: Complexity and Configurational Entropy of Crystal Structures via Information Theory

, Authors: Clemens Kaußler, Gregor Kieslich
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13037993.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Anticancer Mechanism of Withania Somnifera and Its Bioactive Compounds : A Short Review Along with Computational Molecular Docking Study

, Authors: Mita Shikder, Tasnin Al Hasib, Md. Lutful Kabir
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13038236.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Old Arsenal to Combat New Enemy: Repurposing of Commercially Available FDA Approved Drugs Against Main Protease of SARS-CoV2.

, Authors: Gagandeep Singh, vishal srivastava, Ritpratik Mishra, Gaurav Goel, Tapan Chaudhuri
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13032578.v1
 
Category: Catalysis
,
Working Paper
, Title:

Cooperative Activation of Cellulose with Natural Calcium

, Authors: Gregory G. Facas, Vineet Maliekkal, Cheng Zhu, Matthew Neurock, Paul Dauenhauer
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13040699.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Effects of ABS-g-MAH on morphologies, compatibilities and properties of polycarbonate ternary blends

, Authors: Ruogu Tang, Wenfa Dong, Dingfang Chen
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.10058444.v10
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hierarchy of π-Stacking Determines the Conformational Preference of Bis-Squaraines

, Authors: Abhishek Singh, Reman K. Singh, G Naresh Patwari
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13041830.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of a Hematopoietic Prostaglandin D Synthase-Degradation Inducer

, Authors: Hidetomo Yokoo, Norihito Shibata, Miyako Naganuma, Kiyonaga Fujii, Takahito Ito, Kosuke Aritake, Mikihiko Naito, Yosuke Demizu
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13040723.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms

, Authors: alex maldonado, Satoshi Hagiwara, Tae Hoon Choi, Frank Eckert, Kathleen Schwarz, Ravishankar Sundararaman, Minoru Otani, John Keith
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13040810.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Making Graphene-type Material via Polymerization of Porphyrin

, Authors: SANJIB KAR, Sruti Mondal, Kasturi Sahu, Dilruba Hasina, Tapobrata Som, Carsten Dosche
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13041785.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Many-Body, Fully Polarizable Approach to QM/MM Simulations

, Authors: Eleftherios Lambros, Filippo Lipparini, G. Andres Cisneros, Paesani Lab
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.12931670.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts

, Authors: Aditya Nandy, Heather Kulik
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13043156.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Complementary Base Lowers the Barrier in SuFEx Click Chemistry for Primary Amine Nucleophiles

, Authors: Jan-Niclas Luy, Ralf Tonner
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13042115.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Influence of Sub-angstrom Change in Interstitial Ion Size on Clay Swelling

, Authors: Sai Adapa, Ateeque Malani
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13041884.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A β-Hairpin Epitope as Novel Structural Requirement for Protein Arginine Rhamnosylation

, Authors: Nathaniel Martin, Marthe Walvoort, Liubov Yakovlieva, Thomas Wood, Johan Kemmink, Franziska Koller, Jürgen Lassak, Ioli Kotsogianni
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13046393.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Polymeric Carbon Nitride Coupled with a Molecular Thiomolybdate Catalyst: Exciton and Charge Dynamics in Light-Driven Hydrogen Evolution

, Authors: Ashwene Rajagopal, Elham Akbarzadeh, Chunyu Li, Dariusz Mitoraj, Igor Krivtsov, Christiane Adler, Thomas Diemant, Johannes Biskupek, Ute Kaiser, Changbin Im, Magdalena Heiland, Timo Jacob, Carsten Streb, Benjamin Dietzek, Radim Beranek
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.12941741.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Nanosecond Photodynamics Simulations of a Cis-Trans Isomerization Are Enabled by Machine Learning

, Authors: Jingbai Li, Patrick Reiser, André Eberhard, Pascal Friederich, Steven Lopez
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13047863.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Two-in-One Janus NIR-II AIEgen with Balanced Absorption and Emission for Image-Guided Precision Surgery

, Authors: shunjie liu, yuanyuan li, Jianquan Zhang, Haoke Zhang, yong wang, Clarence Chuah, Youhong Tang, Jacky W. Y. Lam, Ryan Tsz Kin Kwok, hanlin ou, Dan Ding, Ben Zhong Tang
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13046684.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

SoluProt: Prediction of Soluble Protein Expression in Escherichia coli

, Authors: Jiri Hon, Martin Marusiak, Tomas Martinek, Antonin Kunka, Jaroslav Zendulka, David Bednar, Jiri Damborsky
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13047818.v1
 
Category: Materials Science
,
Working Paper
, Title:

Zeolitic Imidazolate Framework Antibody Conjugates in Bioanalytical Applications

, Authors: Ander Chapartegui Arias, Anna Raysyan, Ana Belenguer, Carsten Jaeger, Teodor Tchipilov, Carsten Prinz, Carlos E. Abad Andrade, Sebastian Beyer, Rudolf. J. Schneider, Franziska Emmerling
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13048028.v1
 
Category: Energy
,
Working Paper
, Title:

Intrinsically Stable Wide Band Gap Br-Free CsxFA1-xPbI3 (x=0.5-0.9) Perovskites Overcoming Phase Segregation

, Authors: Xingtao Wang, Yuetian Chen, Taiyang Zhang, Yong Wang, Miao Kan, Yanfeng Miao, Haoran Chen, Xiaomin Liu, Jielin Shi, Yixin Zhao
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13048490.v1
 
Category: Catalysis
,
Working Paper
, Title:

Molybdenum Trioxide on Anatase TiO2(101) - Formation of Monodispersed (MoO3)1 Monomers from Oligomeric (MoO3)n Clusters

, Authors: Nassar Doudin, Gregory Collinge, Pradeep Kumar Gurunathan, Mal Soon Lee, Vassiliki-Alexandra Glezakou, Roger Rousseau, Zdenek Dohnálek
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.12813443.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Alkyl Halides as Both Hydride and Alkyl Sources in Catalytic Regioselective Reductive Olefin Hydroalkylation

, Authors: Xianxiao Chen, Weidong Rao, Tao Yang, Ming Joo Koh
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.12675368.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

, Authors: Marc Riera, Alan Hirales, Raja Ghosh, Paesani Lab
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13013057.v1
 
Category: Materials Science
,
Working Paper
, Title:

Simplified One-stop Protocols to Extract Collagen from Various Animal Tissues for 3D Cell Cultures

, Authors: John A. Terrell, Chengpeng Chen
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13011536.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Comment on “Boosted Molecular Mobility During Common Chemical Reactions"

, Authors: Jan-Philipp Günther, Lucy Fillbrook, Thomas MacDonald, Günter Majer, William S. Price, Peer Fischer, Jonathon Beves
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13023164.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ligand Effects on Structural, Protophilic and Reductive Features of Stannylated Dinuclear Iron Dithiolato Complexes

, Authors: Hassan Abul-Futouh, Laith R. Almazahreh, Sara J. Abaalkhail, Helmar Görls, Sven T. Stripp, Wolfgang Weigand
Version undefined posted 05 October 2020
Posted
Oct 05, 2020
10.26434/chemrxiv.13025132.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

α-Functionalization of Ketones via a Nitrogen Directed Oxidative Umpolung

, Authors: Gabriel M. Kiefl, Tanja Gulder
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13049786.v1
 
Category: Materials Science
,
Working Paper
, Title:

Evidence of Nanostructure Development from the Molecular Dynamics of Poly(pentamethylene 2,5- Furanoate)

, Authors: Daniel E Martínez-Tong, Michelina Soccio, Beatriz Robles-Hernández, Giulia Guidotti, Massimo Gazzano, Nadia Lotti, Angel Alegria
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13049531.v1
 
Category: Materials Science
,
Working Paper
, Title:

Investigating the Evolution of Fractures in Clay–based Ceramics During Repeated Freeze-Thawing Cycles Using Micro X-Ray Computed Tomography and Image Analysis

, Authors: Carlo Porfido, Roberto Rizzo, David Healy, Matteo Spagnuolo, Roberto Terzano, Ignazio Allegretta
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13049627.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Spontaneous Binding of Potential COVID-19 Drugs to Human Serine Protease TMPRSS2

, Authors: Haixia Zhu, Wenhao Du, Menghua Song, Qing Liu, Andreas Herrmann, Qiang Huang
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13049663.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Computational Screening of the Physical Properties of Water-in-Salt Electrolytes

, Authors: Trinidad Mendez-Morales, Zhujie Li, Mathieu Salanne
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13012646.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Single Point Mutation Converts a Proton-pumping Rhodopsin into a Turn-on Fluorescent Sensor for Chloride

, Authors: Jasmine Tutol, Jessica Lee, Hsichuan Chi, Farah Faizuddin, Sameera Abeyrathna, Qin Zhou, Faruck Morcos, Gabriele Meloni, Sheel Dodani
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13028192.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Rapid Survey of Nuclear Quadrupole Resonance by Broadband Excitation with Comb Modulation and Dual-Mode Acquisition

, Authors: Yuta Hibe, Yasuto Noda, K. Takegoshi, Kazuyuki Takeda
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13050329.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A New Perspective for Litholysis? Influence of Amines on the Solubility of Kindney Stones in Vitro

, Authors: Bogdan Nataly, Volodymyr Bilobrov, Anatoliy Matviyenko
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13050704.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

LC-MS/MS Validation for Drug of Abuse Testing Utilizing a Split Sample Oral Fluid Collection System.

, Authors: Marissa Howard, Paul Russo, Amanda N Haymond, Valerie Cruz Ortiz, Sydney R Andes, Virginia Espina, Alessandra Luchini, Lance Liotta, Raouf Guirguis
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13052360.v1
 
Category: Materials Science
,
Working Paper
, Title:

Dynamics of Lithium Insertion in Electrochromic Titanium Dioxide Nanocrystal Ensembles

, Authors: Clayton Dahlman, Sungyeon Heo, Youtian Zhang, Lauren C. Reimnitz, daniel he, Ming Tang, Delia Milliron
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13052906.v1
 
Category: Catalysis
,
Working Paper
, Title:

Manganese-Catalyzed Asymmetric Hydrogenation of Quinolines Enabled by pi–pi Interaction

, Authors: Chenguang Liu, Mingyang Wang, Shihan Liu, Yujie Wang, Yong Peng, Yu Lan, Qiang Liu
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13034363.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Characterizing the Turbostratic Disorder in COF-5 with NMR Crystallography

, Authors: Giovanna Pope, Demetrius Vazquez, Fernando Uribe-Romo, James K. Harper
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13053995.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Role of Hemibonding in the Structure and Ultraviolet Spectroscopy of the Aqueous Hydroxyl Radical

, Authors: Bhaskar Rana, John Herbert
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13054022.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ChemVox: Voice-Controlled Quantum Chemistry

, Authors: Umberto Raucci, alessio Valentini, Elisa Pieri, Hayley Weir, Stefan Seritan, Todd J. Martínez
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13054154.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structures of Artificially Designed RNA Nanoarchitectures at Near-Atomic Resolution

, Authors: Di Liu, Yaming Shao, Joseph A. Piccirilli, Yossi Weizmann
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13055447.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Osmolytes and Macromolecular Crowders Diversely Affect the Aggregation of the Cancerrelated L106R Mutant of the Axin RGS Domain

, Authors: Tommaso Garfagnini, Daniel Harries, Assaf Friedler
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13055507.v1
 
Category: Catalysis
,
Working Paper
, Title:

Coupling of Alternating Current to Transition-Metal Catalysis: Examples of Nickel-Catalyzed Cross-Coupling

, Authors: Evgeniy Bortnikov, Sergey Semenov
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13055522.v1
 
Category: Materials Science
,
Working Paper
, Title:

An Affordable Option to Au Single Crystals Through Cathodic Corrosion of a Wire: Fabrication, Electrochemical Behavior, and Applications in Electrocatalysis and Spectroscopy

, Authors: Mohamed Elnagar, Johannes M. Hermann, Timo Jacob, Ludwig A. Kibler
Version undefined posted 06 October 2020
Posted
Oct 06, 2020
10.26434/chemrxiv.13055795.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Statistical Analysis of C–H Activation by Transition Metal Oxo Species Supports Thermodynamic Control Over Reactivity

, Authors: Joseph Schneider, McKenna Goetz, John Anderson
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.13056017.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

, Authors: Abdul Malik, Riccardo Spezia, William L. Hase
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.12369059.v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Convenient Way for the Synthesis of Mono N-Alkylated Ethanolamine

, Authors: ZHE LI, Changren Yan
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.13031183.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes

, Authors: Jordi Juárez-Jiménez, Philip Tew, Michael o'connor, Salome Llabres, Rebecca Sage, David Glowacki, Julien Michel
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.11833470.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Sniffing Methanol in Hand Sanitizers

, Authors: Andreas T. Güntner, Leandro Magro, Jan van den Broek, Sotiris E. Pratsinis
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.13058195.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reinterpreting π-Stacking

, Authors: Kevin Carter-Fenk, John Herbert
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.13058519.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Specific and Rapid SARS-CoV-2 Identification Based on LC-MS/MS Analysis

, Authors: Ofir Schuster, Anat Zvi, Osnat Rosen, Hagit Achdout, Amir Ben-Shmuel, Ohad Shifman, Shmuel Yitzhaki, Orly Laskar, Liron Feldberg
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.13055873.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ethanol Dosage in Hydro-Alcoholic Gels

, Authors: Ayman Akhdar, Yael Hersan, arnaud. gautier
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.13060220.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structural Properties of NdTiO2N and Its Application as Photoanode

, Authors: Zili Ma, Kaixuan Chen, Aleksander Jaworski, Anna Rokicińska, Piotr Kustrowski, Richard Dronskowski, Adam Slabon
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.13060232.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chiral Primary Amine/Ketone Cooperative Catalysis for Asymmetric α-Hydroxylation with Hydrogen Peroxide

, Authors: Mao Cai, Kaini Xu, Yuze Li, zongxiu nie, Long Zhang, Sanzhong Luo
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.13060268.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A High-Yielding Synthesis of EIDD-2801 from Uridine

, Authors: Alexander Steiner, Desiree Znidar, Sándor B. Ötvös, David R. Snead, Doris Dallinger, C. Oliver Kappe
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.13058486.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Intercalates of Bi2Se3 Studied in Situ by Time-Resolved Powder X-ray Diffraction and Neutron Diffraction

, Authors: Machteld Kamminga, Simon J. Cassidy, Partha P. Jana, Nicola D. Kelly, Simon J. Clarke
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.13060565.v1
 
Category: Catalysis
,
Working Paper
, Title:

Method to Predict Reagents in Iridium-Based Photoredox Catalysis

, Authors: Antoine Juneau, Taylor O. Hope, Jason Malenfant, Mihai Mesko, Jacob A. Mcneill, Mathieu Frenette
Version undefined posted 07 October 2020
Posted
Oct 07, 2020
10.26434/chemrxiv.13058024.v1
 
Category: Nanoscience
,
Working Paper
, Title:

The role of cavity losses on non-adiabatic couplings and dynamics in polaritonic chemistry

, Authors: Panayiota Antoniou, Figen Suchanek, James F. Varner, Jonathan Foley
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.12673259.v4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Co-doped ZnO Nanowires for Low Temperature Methane Sensing Operational in Humid Environments

, Authors: Aoife Morrin, Niyanta Datta
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13034381.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photoinduced Charge Transfer Dynamics in Carotenoid-Porphyrin-C60 Triad via the Linearized Semiclassical Nonequilibrium Fermi's Golden Rule

, Authors: Zhubin Hu, Zhengqing Tong, Margaret S. Cheung, Barry D. Dunietz, Eitan Geva, Xiang Sun
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.12519485.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Dose COVID-19 Uncovered a New Feature of Metronidazole Drug?Dose COVID-19 Uncover a New Feature of Metronidazole Drug?

, Authors: Mohammad Seyedhamzeh, Bahareh Farasati Far, Mehdi Shafiee Ardestani, Shahrzad Javanshir, Fatemeh Aliabadi, Hamed Reyhanfard, Hamidreza Pazoki-Toroudi
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.12526277.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

, Authors: David Peter Kovacs, William McCorkindale, Alpha Lee
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13061402.v1
 
Category: Catalysis
,
Working Paper
, Title:

Rerouting an Organocatalytic Reaction by Intercepting its Reactive Intermediates

, Authors: Santosh C. Gadekar, Vasudevan Dhayalan, Ashim Nandi, Inbal L. Zak, Shahar Barkai, Meital Shema Mizrachi, sebastian kozuch, anat milo
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13061717.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Charge-Transfer Intermediates in the Electrochemical Doping Mechanism of Conjugated Polymers

, Authors: Ilaria Bargigia, Lisa R. Savagian, Anna M. Österholm, John R. Reynolds, Carlos Silva
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13063916.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Studies of the Biomolecular Interactions Between Natural Products and SARS-CoV-2 Main Protease

, Authors: Wilmar Puma-Zamora, Fabian Jimenez, Jesus Antonio Alvarado-Huayhuaz, Gerson Cordova-Serrano, Pierre-Marie Allard, Mariano Prado Acosta, Gustavo E. Olivos-Ramirez, Héctor Condori-Alagón, Ihosvany Camps
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13065206.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

De Novo Synthetic Design for Ultrafast Formation of Disulfide Bonds in Peptides and Proteins .pdf

, Authors: Shay Laps, Fatima Atamleh, Guy Kamnesky, Hao Sun, ashraf brik
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13065278.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts

, Authors: Yuezhi Mao, Matthias Loipersberger, Kareesa Kron, Jeffrey Derrick, Christopher Chang, Shaama Mallikarjun Sharada, Martin Head-Gordon
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13065290.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Combining Electrocatalysts and Biobased Adsorbents for Sustainable Denitrification

, Authors: Zili Ma, Matthias Klimpel, Serhiy Budnyk, Anna Rokicińska, Piotr Kustrowski, Richard Dronskowski, Aji Mathew, Tetyana Budnyak, Adam Slabon
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13065413.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Drug and Drug-like Molecule Binding to Interface of SARS-CoV-2 Sprotein:human ACE2 Complex: A Density Functional Theory Study

, Authors: CH Suresh
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13066061.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structure Revision of Protoaculeine B, a Posttranslationally Modified N-Terminal Residue in the Peptide Toxin Aculeine B

, Authors: Raku Irie, Kei Miyako, Satoko Matsunaga, Ryuichi Sakai, Masato Oikawa
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13066082.v1
 
Category: Materials Science
,
Working Paper
, Title:

Evaluation of PC12 Cell Neural Differentiation on Graphene Coated ITO Microchips

, Authors: Tansu Golcez, Fikri seven, Ozan Karaman, Mustafa Sen
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13066724.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Multi-gram Mechanosynthesis of Salophen-Complex: A Comparative Analysis

, Authors: Felipe Garcia, How Chee Ong, Varun Kumar Singh, alex Chamberlain-Clay, felix leon, gavin Hum, mian yang par, patrick Daley-dee
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13065512.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Fragment-Based Restricted Active Space Configuration Interaction with Second-order corrections Embedded in Periodic Hartree-Fock Wavefunction

, Authors: Hung-Hsuan Lin, Lorenzo Maschio, Daniel Kats, Denis Usvyat, Thomas Heine
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13065911.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identifying Potential Off-Target Protein Binders of Glutamate-Ureido-Lysine, a Prostate Cancer Specific Imaging Agent

, Authors: Martin Bakht, John Hayward, Farsheed Shahbazi-Raz, Daniel Meister, Adam Pillon, Mathew Stover, Adam Tronchin, Lavleen Mader, Bre-Anne Fifield, Sheng-Yu Ku, Gi Jeong Cheon, Keon Wook Kang, Yuzhuo Wang, Xuesen Dong, Himisha Beltran, Lisa Porter, John F. Trant
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13064186.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mechanisms for Flavin Mediated Oxidation: Hydride or Hydrogen-Atom Transfer?

, Authors: Felipe Curtolo, Guilherme M. Arantes
Version undefined posted 08 October 2020
Posted
Oct 08, 2020
10.26434/chemrxiv.13066964.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Observation of the Reversible Ice III to Ice IX Phase Transition by Using Ammonium Fluoride as Anti-Ice II Agent

, Authors: Christoph Salzmann, Zainab Sharif, Ben Slater, Craig L. Bull, Martin Hart
Version undefined posted 09 October 2020
Posted
Oct 09, 2020
10.26434/chemrxiv.13067147.v1
 
Category: Catalysis
,
Working Paper
, Title:

Oxygenate Reactions over PdCu and PdAg Catalysts: Distinguishing Electronic and Geometric Effects on Reactivity and Selectivity

, Authors: Tanmayi Bathena, Truc Phung, Scott Svadlenak, Yu Liu, Lars Grabow, Konstantinos A Goulas
Version undefined posted 09 October 2020
Posted
Oct 09, 2020
10.26434/chemrxiv.12950336.v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Automatic Generation of 3D Printed Reactionware for Chemical Synthesis Digitization using ChemSCAD

, Authors: Wenduan Hou, Andrius Bubliauskas, Philip Kitson, Jean-Patrick Francoia, Henry powell-Davies, Juan Manuel ParrillaGutierrez, Przemysław Frei, Sebastian Manzano, Leroy Cronin
Version undefined posted 09 October 2020
Posted
Oct 09, 2020
10.26434/chemrxiv.13070588.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Poly-L-lysine Glycoconjugates Inhibit DC-SIGN-mediated Attachment of Pandemic Viruses

, Authors: Jonathan Cramer, Butrint Aliu, Xiaohua Jiang, Timothy Sharpe, Lijuan Pang, Adrian Hadorn, Said Rabbani, Beat Ernst
Version undefined posted 09 October 2020
Posted
Oct 09, 2020
10.26434/chemrxiv.13072025.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of Chemical Reaction Yields using Deep Learning

, Authors: Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.12758474.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

porE: A Code for Deterministic and Systematic Analyses of Porosities

, Authors: Kai Trepte, Sebastian Schwalbe
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.10060331.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Combined DFT/Machine Learning Framework for Materials Discovery: Application to Spinels and Assessment of Search Completeness and Efficiency

, Authors: Elif Ertekin, Joshua A. Schiller
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13070549.v1
 
Category: Catalysis
,
Working Paper
, Title:

Breaking Simple Scaling Relations Through Metal-Oxide Interactions: Understanding Room Temperature Activation of Methane on M-CeO2 (M= Pt, Ni or Co) Interfaces

, Authors: Pablo Lustemberg, Feng Zhang, Ramón A. Gutiérrez, Pedro J. Ramírez, Sanjaya D. Senanayake, José A. Rodriguez, M. V. Ganduglia-Pirovano
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.12866588.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermodynamics of the interaction between the spike protein of severe acute respiratory syndrome- coronavirus-2 and the receptor of human angiotensin converting enzyme 2. Effects of possible ligands

, Authors: Cristina Garcia-Iriepa, Cecilia Hognon, Antonio Francés-Monerris, Isabel Iriepa, Tom Miclot, Giampaolo Barone, Antonio Monari, Marco Marazzi
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.12186624.v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Trioxatriangulenium (TOTA+) as a Robust Carbon-based Lewis Acid in Frustrated Lewis Pair Chemistry

, Authors: Aslam Shaikh, Jose M Veleta, Jules Moutet, thomas Gianetti
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13071821.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interplay Between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in Fluorescent Protein Dreiklang

, Authors: TIRTHENDU SEN, Yingying Ma, Igor Polyakov, Bella Grigorenko, Alexander Nemukhin, Anna I. Krylov
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13077374.v1
 
Category: Catalysis
,
Working Paper
, Title:

Tunable Eg Orbital Occupancy in Heusler Compounds for Oxygen Evolution Reaction

, Authors: Mingquan Yu, Guowei Li, Chenguang Fu, Enke Liu, Kaustuv Manna, Eko Budiyanto, Claudia Felser, Harun Tüysüz
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13072910.v1
 
Category: Materials Science
,
Working Paper
, Title:

Efficient Interlayer Exciton Transport in Two-Dimensional Metal-Halide Perovskites.

, Authors: Alvaro J Magdaleno, Michael Seitz, Michel Frising, Ana Herranz de la Cruz, Antonio I. Fernández-Domínguez, Ferry Prins
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13073153.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Evidence for a Solid-Electrolyte Inductive Effect in Superionic Conductors

, Authors: Sean Culver, Alex Squires, Nicolo Minafra, Callum Armstrong, Thorben Krauskopf, Felix Boecher, Cheng Li, Benjamin Morgan, Wolfgang Zeier
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13075745.v1
 
Category: Materials Science
,
Working Paper
, Title:

Mass Transport in Catalytic Pores of GDE-Based CO2 Electroreduction Systems

, Authors: Divya Bohra, Jehanzeb Chaudhry, Thomas Burdyny, Evgeny Pidko, Wilson Smith
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13073348.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

, Authors: Samuel Blau, Evan Walter Clark Spotte-Smith, Brandon Wood, Shyam Dwaraknath, Kristin Persson
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13076030.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Investigation of the Reactivity of 1-Azido-3-Iodobicyclo[1.1.1]pentane under “Click” Reaction Conditions

, Authors: Elisabeth Sitte, Brendan Twamley, nitika grover, Mathias O.. Senge
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13076039.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks

, Authors: Qiyuan Zhao, Brett Savoie
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13076087.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Estimating the Directional Flexibility of Proteins from Equilibrium Thermal Fluctuations

, Authors: SANJOY PAUL, Ravindra Venkatramani
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13076846.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Acetaminophen Metabolism Revisited Using Non-Targeted Analyses: Implications for Human Biomonitoring

, Authors: Arthur David, Jade Chaker, Thibaut Léger, Raghad Al-Salhi, Marlene Danner Dalgaard, Bjarne Styrishave, Daniel Bury, Holger M. Koch, Bernard Jégou, David M. Kristensen
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13073048.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Linker Deficiency, Aromatic Ring Fusion and Electrocatalysis in a Porous Ni8 Pyrazolate Network

, Authors: Jieying Hu, Xiangling Deng, Hu Zhang, Yingxue Diao, Shengxian Cheng, Sai-Li Zheng, Wei-Ming Liao, Jun He, Zhengtao Xu
Version undefined posted 12 October 2020
Posted
Oct 12, 2020
10.26434/chemrxiv.13077566.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Virtual Screening of Leishmanial Pyridoxal Kinase Enzyme Inhibitors by Repurposed Anti-Trypanosomal Libraries Reveals Two Core Scaffolds

, Authors: Sanad Alfadhel
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13077395.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Comparative Efficacy of Montmorillonite, Calcium Hydroxide, Calcium Carbonate in pH Restoration of Acidified Freshwater Bodies

, Authors: Om Kolhe, Aidan Moy
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13078004.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Formaldehyde-Doxorubicin Dual Polymeric Drug Delivery System for Higher Efficacy and Limited Cardiotoxicity of Anthracyclines

, Authors: Estela Ordonez, Laken Kendrick-Williams, EVA HARTH
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13078067.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Selecting Double Bond Positions with a Single Cation- Responsive Iridium Olefin Isomerization Catalyst

, Authors: Andrew M. Camp, Matthew R. Kita, Thomas P. Blackburn, Henry M. Dodge, Chun-Hsing Chen, Alexander Miller
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13079603.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Reduced Fouling Ultrafiltration Membranes via In-Situ Polymerisation Using Polydopamine Functionalised Titanium Oxide

, Authors: Muayad al-Shaeli, Hanaa M. Hegab, Xiya Fang, Lizhong He, Chang Liu, Huanting Wang, Kaisong Zhang, Bradley P. Ladewig
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13072397.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dynamic Stereoselection of Peptide Helicates and Their Selective Labeling of DNA Replication Foci in Cells

, Authors: Jacobo Gómez-González, Yolanda Pérez, Giuseppe Sciortino, Lorena Roldán-Martín, José Martínez-Costas, Jean-Didier Maréchal, Ignacio Alfonso, Miguel Vázquez López, M. Eugenio Vázquez
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13012589.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Masked Alkyne Equivalents for the Synthesis of Mechanically Interlocked Polyynes

, Authors: Przemyslaw Gawel, Steffen Woltering, Yaoyao Xiong, Kirsten Christensen, Harry Anderson
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13073231.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Reactivity Trends in the Gas Phase Addition of Acetylene to N-protonated Aryl Radical Cations

, Authors: Oisin Shiels, P. D. Kelly, Cameron C. Bright, Berwyck L. J. Poad, Stephen Blanksby, Gabriel da Silva, Adam Trevitt
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13078334.v1
 
Category: Catalysis
,
Working Paper
, Title:

An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening

, Authors: Seoin Back, Jonggeol Na, Zachary Ulissi
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13078913.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Stoichiometric Excess of H2O2 as Strategy of Oxidant Dosing for Intensifying Both Degradation and Mineralization of the Hydrochlorothiazide via UVCH2O2, Dark-Fenton, and Photo-Fenton

, Authors: Fernando J. Cunha-Filho, Andressa Mota-Lima, claudio A. Oller do Nascimento, Osvaldo Chiavone-Filho
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13079078.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A One Pot Photochemical Method for the Generation of Functionalized Aminocyclopentanes

, Authors: Madison Sowden, James L. Collins III, Daryl Staveness, Corey Stephenson
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13079159.v1
 
Category: Catalysis
,
Working Paper
, Title:

DEET Degradation by Titanium Dioxide–Zeolite Nanocomposites: Effects of Aggregation State, Water Chemistry, and Natural Organic Matter

, Authors: Tchemongo B. Berté, Anthony S. Chen, Riya A. Mathew, Sheyda Shakiba, Stacey M. Louie
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13079663.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Coupled Nuclear-Electronic Decay Dynamics of O2 Inner Valence Excited States Revealed by Attosecond XUV Wave-Mixing Spectroscopy

, Authors: Yen-Cheng Lin, Ashley Fidler, Arvinder Sandhu, Robert R. Lucchese, C. William McCurdy, Stephen Leone, Daniel Neumark
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13079750.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fluorinated Mannosides Inhibit Cellular Fucosylation.

, Authors: Johan Pijnenborg, Emiel Rossing, Marek Noga, Willem Titulaer, Raisa Veizaj, Dirk J. Lefeber, Thomas Boltje
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13082138.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ring-Polymer Quantization of Photon Field in Polariton Chemistry

, Authors: Sutirtha N. Chowdhury, Arkajit Mandal, Pengfei Huo
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13082216.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Polysulfide Anions as Visible Light Photoredox Catalysts for Aryl Cross-Couplings

, Authors: Haoyu Li, Xinxin Tang, Jia Hao Pang, Xiangyang Wu, Edwin K. L. Yeow, Jie Wu, Shunsuke Chiba
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13083887.v1
 
Category: Catalysis
,
Working Paper
, Title:

Coverage-Dependent Formic Acid Oxidation Reaction Kinetics Determined by Oscillating Potentials

, Authors: Max J. Huelsey, Chia Wei Lim, Sie Shing Wong, Ning Yan
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13077485.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Relative Electron Acceptor Abilities of the NO2, NO and CHO Groups and Their Application to the NBO-TS Torquoselectivity

, Authors: Veejendra Yadav
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13084004.v1
 
Category: Chemical Education
,
Working Paper
, Title:

From Science Student to Scientist

, Authors: Derek Wang, David Dai
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13050242.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel fluoro-iodo, trifluoromethyl, and trifluoromethoxy ring-substituted isobutyl phenylcyanoacrylates

, Authors: Alessandra Cimino, Amaan M. Azeemullah, Danielle E. Comp, Sydney C. Hunt, Madison M. Janakis, Sonia S. Khan, Patryk Labedz, Christopher Lee, Sara M. Rocus, William S. Schjerven, Gregory Kharas
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.11401347.v10
 
Category: Physical Chemistry
,
Working Paper
, Title:

An Iterative Ab Initio Non-Hermitian Floquet Method for Photoionization Resonances

, Authors: sajeev Y
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13054556.v1
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Estradiol Determine Liver Lipid Deposition in Ratsfed Standard Diets Unbalanced with Excess Lipid or Protein

, Authors: Laia Oliva, Marià Alemany, José-Antonio Fernández-López, Xavier Remesar
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13072100.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Thermal Ranges and Figures of Merit for Gold-Containing Precursors For ALD

, Authors: Matthew Griffiths, Zachary Dubrawski, Peter Gordon, Marcel Junige, Sean Barry
Version undefined posted 13 October 2020
Posted
Oct 13, 2020
10.26434/chemrxiv.13077386.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High Throughput Virtual Screening of 230 Billion Molecular Solar Heat Battery Candidates

, Authors: Mads Koerstz, Anders S. Christensen, Kurt V. Mikkelsen, Mogens Brøndsted Nielsen, Jan H. Jensen
Version undefined posted 14 October 2020
Posted
Oct 14, 2020
10.26434/chemrxiv.8003813.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chelating Agent: The Health Protector of Researchers in Lead Halide Perovskite Laboratory

, Authors: Yu-Hao Deng
Version undefined posted 14 October 2020
Posted
Oct 14, 2020
10.26434/chemrxiv.13007945.v2
 
Category: Nanoscience
,
Working Paper
, Title:

Quantum Dots Ceramic Nano Membrane for Copper Mining Water Treatment, Turning Na2SO4 to NaOH and Pretreatment for Seawater Desalination

, Authors: Zhiqiang Wang, Tian Cheng Wang
Version undefined posted 14 October 2020
Posted
Oct 14, 2020
10.26434/chemrxiv.13084430.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate and Rapid Prediction of pKa of Transition Metal Complexes: Semiempirical Quantum Chemistry with a DataAugmented Approach

, Authors: Vivek Sinha, Jochem Jan Laan, Evgeny Pidko
Version undefined posted 14 October 2020
Posted
Oct 14, 2020
10.26434/chemrxiv.13087463.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Two-Field Transverse Relaxation-Optimized Spectroscopy for the Study of Large Biomolecules – an in Silico Investigation

, Authors: Nicolas Bolik-Coulon, Philippe Pelupessy, Guillaume Bouvignies, Fabien Ferrage
Version undefined posted 14 October 2020
Posted
Oct 14, 2020
10.26434/chemrxiv.12623840.v2
 
Category: Catalysis
,
Working Paper
, Title:

Carbon-supported Platinum Electrocatalysts probed in a Gas Diffusion Setup with Alkaline Environment: how Particle Size and Mesoscopic Environment influence the Degradation Mechanism

, Authors: Shima Alinejad, Jonathan Quinson, Johanna Schröder, Jacob J. K. Kirkensgaard, Matthias Arenz
Version undefined posted 14 October 2020
Posted
Oct 14, 2020
10.26434/chemrxiv.13047710.v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Non-targeted tandem mass spectrometry enables the visualization of organic matter chemotype shifts in coastal seawater

, Authors: Daniel Petras, Jeremiah J. Minich, Lucia B. Cancelada, Ralph R. Torres, Emily Kunselman, Mingxun Wang, Margot E. White, Eric E. Allen, Kimberley A. Prather, Lihini I. Aluwihare, Pieter C. Dorrestein
Version undefined posted 14 October 2020
Posted
Oct 14, 2020
10.26434/chemrxiv.9817133.v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

On the Use of Aqueous Metal-Aqua pKa Values as a Descriptor of Lewis Acidity

, Authors: Amit Kumar, James Blakemore
Version undefined posted 14 October 2020
Posted
Oct 14, 2020
10.26434/chemrxiv.13087553.v1
 
Category: Catalysis
,
Working Paper
, Title:

Anomalous Metal Vaporization from Pt/Pd/Al2O3 Under Redox Conditions

, Authors: Andrew C. Meng, Ke-Bin Low, Alexandre C. Foucher, Yuejin Li, Ivan Petrovic, Eric Stach
Version undefined posted 14 October 2020
Posted
Oct 14, 2020
10.26434/chemrxiv.13087574.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Visualized Degradation of Poly(alkynoate)s Toward Diols and Structure Controlled Multifunctional N-Heterocyclic Compounds

, Authors: Bo Song, Tianwen Bai, Dongming Liu, Rong Hu, Dan Lu, Jun Ling, Anjun Qin, Ben Zhong Tang
Version undefined posted 14 October 2020
Posted
Oct 14, 2020
10.26434/chemrxiv.13087865.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

NiH-Catalyzed Asymmetric Hydroarylation of N-Acyl Enamines: Practical Access to Chiral Benzylamines

, Authors: Yuli He, Huayue Song, Shaolin Zhu
Version undefined posted 14 October 2020
Posted
Oct 14, 2020
10.26434/chemrxiv.13084946.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Dynamics Simulations of Two-Step Process Enable Room-Temperature Synthesis of α-FAPbI3

, Authors: Paramvir Ahlawat, Haizhou Lu, Amita Ummadisingu, Haiyang Niu, Michele Invernizzi, Shaik M. Zakeeruddin, Anders Hagfeldt, Michael Grätzel, Ursula Rothlisberger, Michele Parrinello
Version undefined posted 14 October 2020
Posted
Oct 14, 2020
10.26434/chemrxiv.13084265.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A New Method for Transcarbamation and Amidation from Benzyl Carbamate

, Authors: Sudershan Reddy Gondi
Version undefined posted 15 October 2020
Posted
Oct 15, 2020
10.26434/chemrxiv.13087730.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Kinetic Analysis of the Hydrolysis of Pentose-1-Phosphates Through Apparent Nucleoside Phosphorolysis Equilibrium Shifts

, Authors: Felix Kaspar, Peter Neubauer, Anke Kurreck
Version undefined posted 15 October 2020
Posted
Oct 15, 2020
10.26434/chemrxiv.13090244.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hydroxy-bridged Active Site States of [NiFe]-Hydrogenase Unraveled by Cryogenic Vibrational Spectroscopy and DFT Computations

, Authors: Giorgio Caserta, Vladimir Pelmenschikov, Christian Lorent, Armel F.Tadjoung Waffo, Sagie Katz, Lars Lauterbach, Janna Schoknecht, Hongxin Wang, Yoshitaka Yoda, Kenji Tamasaku, Martin Kaupp, Peter Hildebrandt, Oliver Lenz, Stephen P. Cramer, Ingo Zebger
Version undefined posted 15 October 2020
Posted
Oct 15, 2020
10.26434/chemrxiv.13079639.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biobased Aldehydes from Fatty Epoxides Through Thermal Cleavage of β-Hydroxy Hydroperoxides

, Authors: Thomas De Dios Miguel, Nam Duc Vu, Marc Lemaire, Nicolas Duguet
Version undefined posted 15 October 2020
Posted
Oct 15, 2020
10.26434/chemrxiv.13056500.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Improved Band Gaps and Structural Properties from Wannier-Fermi-Lowdin Self-Interaction Corrections for Periodic Systems

, Authors: Ravindra Shinde, Sharma Yamijala, Bryan Wong
Version undefined posted 15 October 2020
Posted
Oct 15, 2020
10.26434/chemrxiv.13088882.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-Label Classification Models for the Prediction of Cross-Coupling Reaction Conditions

, Authors: Michael Maser, Alexander Cui, Serim Ryou, Travis DeLano, Yisong Yue, Sarah Reisman
Version undefined posted 15 October 2020
Posted
Oct 15, 2020
10.26434/chemrxiv.13087769.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hydrogen Abstraction/Addition Reactions in Soot Surface Growth

, Authors: Qingzhao Chu, Baolu Shi, Hongyu Wang, Dongping Chen, Lijuan Liao
Version undefined posted 15 October 2020
Posted
Oct 15, 2020
10.26434/chemrxiv.13094012.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Indol-2-Ylidene (IdY): A New Ambiphilic N-Heterocyclic Carbene Derived from Indole

, Authors: Hyunho Kim, Minseop Kim, Hayoung Song, Eunsung Lee
Version undefined posted 15 October 2020
Posted
Oct 15, 2020
10.26434/chemrxiv.13093529.v1
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Synthesis, Characterization and Stress-Testing of a Novel Quillaja Saponin Stabilized Oil-in-Water Phytocannabinoid Nanoemulsion

, Authors: Abhinandan Banerjee, Justin Binder, Ryan Salama, John F. Trant
Version undefined posted 15 October 2020
Posted
Oct 15, 2020
10.26434/chemrxiv.13090559.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Punching Above its Weight: Life Cycle Energy Accounting and Environmental Assessment of Vanadium Microalloying in Reinforcement Bar Steel

, Authors: Pranav Pradeep Kumar, David A. Santos, Erick J. Braham, Diane G. Sellers, Sarbajit Banerjee, Manish K. Dixit
Version undefined posted 15 October 2020
Posted
Oct 15, 2020
10.26434/chemrxiv.13090265.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Instrument-Free Protein Microarray Fabrication for Accurate Affinity Measurements

, Authors: Iris Celebi, Matthew T. Geib, Elisa Chiodi, Nese Lortlar Ünlü, Fulya Ekiz Kanik, M. Selim Ünlü
Version undefined posted 15 October 2020
Posted
Oct 15, 2020
10.26434/chemrxiv.13086023.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis and Preclinical Evaluation of [18F]PF04217903, a Selective MET PET Tracer

, Authors: Vegard Torp Lien, Emily Hauge, Syed Nuruddin, Jo Klaveness, Dag Erlend Olberg
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.13095764.v1
 
Category: Catalysis
,
Working Paper
, Title:

Chiral Alkyl Amine Synthesis via Catalytic Enantioselective Hydroalkylation of Enamides

, Authors: Deyun Qian, Srikrishna Bera, Xile Hu
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.13096121.v1
 
Category: Catalysis
,
Working Paper
, Title:

Catalysis of Hydrazone and Oxime Peptide Ligation by Arginine

, Authors: Nathalie Ollivier, Vangelis Agouridas, Benoît Snella, Rémi Desmet, Hervé Drobecq, Jérôme Vicogne, Oleg Melnyk
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.12988364.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

, Authors: Zhixiong Lin, Junjie Zou, Chunwang Peng, Shuai Liu, Zhipeng Li, Xiao Wan, Dong Fang, Jian Yin, Gianpaolo Gobbo, Yongpan Chen, Jian Ma, Shuhao Wen, Peiyu Zhang, Mingjun Yang
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.13096157.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Visualizing Ligand-Mediated Bimetallic Nanocrystal Formation Pathways with In Situ Liquid Phase Transmission Electron Microscopy Synthesis

, Authors: Mei Wang, Asher Leff, Yue Li, Taylor Woehl
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.13093559.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Sensing with Chirality Pure near Infrared Fluorescent Carbon Nanotubes

, Authors: Robert Nißler, Larissa Kurth,, Han Li, Alexander Spreinat, Ilyas Kuhlemann, Benjamin S. Flavel, Sebastian Kruss
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.13005320.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Calculating Transfer Entropy from Variance-Covariance Matrices Provides Insight into Allosteric Communication in ERK2

, Authors: Luisa Garcia Michel, Clara Keirns, Benjamin Ahlbrecht, Daniel Barr
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.13096445.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling

, Authors: Shiyue Yang, Graeme Day
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.13096601.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Atom-Economical Cross-Coupling of Internal and Terminal Alkynes to Access 1,3-Enynes

, Authors: Mingyu Liu, Tianhua Tang, Omar Apolinar, Rei Matsuura, Carl Busacca, Bo Qu, Daniel Fandrick, Olga Zatolochnaya, Chris Senanayake, Jinhua Song, Keary Engle
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.13083419.v1
 
Category: Materials Science
,
Working Paper
, Title:

2D Rigid Benzoxazole-Linked Covalent Organic Framework Films with High-Strength, High-Modulus Mechanical Behavior

, Authors: Kristen Miller, Lawrence B. Alemany, Edwin L. Thomas, Eilaf Egap
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.13100546.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Silico Design of Peptides with Binding to the Receptor Binding Domain (RBD) of the SARS-CoV-2 and Their Utility in Bio-Sensor Development for SARS-CoV-2 Detection

, Authors: Yogesh Badhe, Rakesh Gupta, Beena Rai
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.13102172.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Oxidation Level and Glycidyl Ether Structure Determine Thermal Processability and Thermomechanical Properties of Arabinoxylan-Derived Thermoplastics

, Authors: Parveen Kumar Deralia, Aline Maire du Poset, Anja Lund, Anette Larsson, Anna Ström, Gunnar Westman
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.13102247.v1
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Asymmetric Reductive Alkylation of Enamines to Chiral Aliphatic Amines

, Authors: Jia-Wang Wang, Yan Li, Wan Nie, Zhe Chang, Zi-An Yu, Yi-Fan Zhao, Xi Lu, Yao Fu
Version undefined posted 16 October 2020
Posted
Oct 16, 2020
10.26434/chemrxiv.13102307.v1
 
Category: Materials Science
,
Working Paper
, Title:

Structural Composition Explains Differences in Stretchability for Compression-Molded Arabinoxylan-Based Thermoplastic Films

, Authors: Parveen Kumar Deralia, Amit Kumar Sonker, Anja Lund, Anette Larsson, Anna Ström, Gunnar Westman
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13102772.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Ephraim chidi Ezeigbo, Kelechi Williams Festus, Kayode Fesomade, Eze Ordu
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13067057.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Small-Molecule Inhibitors of FGF23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to α-Klotho

, Authors: Shih-Hsien Liu, Zhousheng Xiao, Sambit K. Mishra, Julie C. Mitchell, Jeremy C. Smith, L. Darryl Quarles, Loukas Petridis
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13083224.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ensemblization of density-functional theory: Insight from the fluctuation-dissipation theorem

, Authors: Tim Gould, Gianluca Stefanucci, Stefano Pittalis
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.12456146.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models

, Authors: Bowen Han, Christine Isborn, Liang Shi
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13103525.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Detection of SARS-CoV-2 Viral Particles using Direct, Reagent-Free Electrochemical Sensing

, Authors: Hanie Yousefi, alam mahmud, Dingran Chang, Jagotamoy Das, Surath Gomis, Jenise B. Chen, Hansen Wang, Terek Been, Lily Yip, Eric Coomes, Zhijie Li, Samira Mubareka, Allison McGeer, Natasha Christie, Scott Gray-Owen, Alan Cochrane, James M. Rini, Edward H. Sargent, Shana O. Kelley
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13103561.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Pathogen Mimetic Molecule Induces Highly Amplified Synergistic Immune Activation to Vaccination via Activation of Multiple Signaling Pathways

, Authors: naorem nihesh, Saikat Manna, Bradley Studnitzer, Jingjing Shen, Aaron Esser-Kahn
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13105316.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Base-Mediated Generation of Ketenimines from Ynamides: [3+2] Annulation with Azaallyl Anions.

, Authors: Agathe C. A. D’Hollander, Eugénie Romero, Kamsana Vijayakumar, Camille le Houérou, Pascal Retailleau, Robert H. Dodd, Bogdan I. Iorga, Kevin Cariou
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13105571.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Bright Deep-Red AIEgen with Locked Noncoplanar Conformation for Lipid Droplet-Specific Imaging

, Authors: Ying Yu,, Hao Xing, Hojeong Park, Ruoyao Zhang, Chen Peng, Herman H.-Y. Sung, ian duncan williams, Chao Ma,, Kam Sing Wong, Hui-min LI, Zheng Zhao, Ben Zhong Tang
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13106615.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excited-State Geometry Optimization of Small Molecules with Many-Body Green's Functions Theory

, Authors: Onur Çaylak, Björn Baumeier
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13106813.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MolFinder: An Efficient Global Molecular Property Optimization and Search Algorithm Using SMILES

, Authors: Yongbeom Kwon, Juyong Lee
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13106891.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Strain in Silica-Supported Ga (III) Sites: Neither Too Much nor Too Little for Propane Dehydrogenation Catalytic Activity

, Authors: C. S. Praveen, A. P. Borosy, Christophe Copéret, Aleix Comas Vives
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13106900.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Supramolecular Secondary Ion Mass Spectrometry - Revealing Molecular Surroundings and Inter-Molecular Interactions in Organic Matter

, Authors: Maciej Kawecki, Laetitia Bernard, Daniele Passerone, Rowena Crockett
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13107236.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design, Synthesis and Characterization of Novel sn-1 Heterocyclic DAGlactones as PKCe Activators

, Authors: Eleonora Elhalem, Ana Bellomo, Mariana Cooke, Antonella Scravaglieri, Larry V. Pearce, Megan Peach, Lucía Gandolfi-Donadío, Marcelo Kazanietz, Maria Julieta Comin
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13107194.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Broad-Spectrum, Catalytic Amidation of Sulfonyl Fluorides and Fluorosulfates

, Authors: Mingjie Wei, Dacheng Liang, Xiaohui Cao, Luo Wenjun, Guojian Ma, Zeyuan Liu, Le Li
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13107200.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

NMR Based Real-Time Enzyme Kinetics on Estimating the Inhibitory Effect of Sucralose in the Enzymatic Conversion of Sucrose

, Authors: Justin Vang, Cheenou Her, Krish Krishnan
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13107503.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

New n-type Zintl Phases for Thermoelectrics: Discovery, Structural Characterization and Band Engineering of the Compounds A2CdP2 (A = Sr, Ba, Eu)

, Authors: Adam Balvanz, Jiaxing Qu, Sviatoslav Baranets, Elif Ertekin, Prashun Gorai, Svilen Bobev
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13107566.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Topological Excitation of Singly Hydrated Hydroxide Complex in Confined Sub-Nanospace for Bright Color Emission and Heterogeneous Catalysis

, Authors: Xiao-Dan Hu, Taiqun Yang, Bingqian Shan, Bo Peng, Kun Zhang
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13107548.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Preparation and Characterization of Modified Natural Rubber Blends For Water Purification Treatment Usage

, Authors: Ruogu Tang, Wenfa Dong
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.9971285.v13
 
Category: Energy
,
Working Paper
, Title:

Hybrid Ionic Liquid/water-in-Salt Electrolytes Enable Stable Cycling of LTO/NMC811 Full Cells

, Authors: Maximilian Becker, David Reber, Abdessalem Aribia, Corsin Battaglia, Ruben-Simon Kühnel
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13106807.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Bioinspired Molybdenum Catalyst for Aqueous Perchlorate Reduction

, Authors: Changxu Ren, peng yang, Jiaonan Sun, Eric Bi, Jacob Palmer, Mengqiang Zhu, Yiying Wu, Jinyong Liu
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13107743.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Selective Electrocatalytic CO2 Reduction to CO by an NHC-Based Organometallic Heme Analogue

, Authors: Allyssa A. Massie, Claudia Schremmer, Isabelle Rüter, Sebastian Dechert, Inke Siewert, Franc Meyer
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13107959.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Multilayer Diffraction Reveals That Colloidal Superlattices Approach the Structural Perfection of Single Crystals

, Authors: Stefano Toso, Dmitry Baranov, Davide Altamura, Francesco Scattarella, Jakob Dahl, Xingzhi Wang, Sergio Marras, Paul Alivisatos, Andrej Singer, Cinzia Giannini, Liberato Manna
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13103507.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Spontaneous Emergence of Membrane-Forming Protoamphiphiles from a Lipid-Amino Acid Mixture Under Wet-Dry Cycles

, Authors: Manesh Joshi, Anupam Sawant, Sudha Rajamani
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13089353.v1
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Coupling of Nitroesters and Alkynes

, Authors: Ryan Davison, Patrick Parker, Xintong Hou, Crystal Chung, Sara Augustine, Vy M. Dong
Version undefined posted 19 October 2020
Posted
Oct 19, 2020
10.26434/chemrxiv.13108382.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Impact of Wet-Dry Cycling on the Phase Behavior and Compartmentalization Properties of Complex Coacervates

, Authors: Hadi Fares, Alexander Marras, Jeffrey Ting, Matthew Tirrell, Christine Keating
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.12278318.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An Electroreductive Approach to Silyl Radical Chemistry via Strong Si–Cl Bond Activation

, Authors: Lingxiang Lu, Juno Siu, Yihuan Lai, Song Lin
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.13093589.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Theoretical Estimates of Equilibrium Carbon and Hydrogen Isotope Effects in Microbial Methane Production and Anaerobic Oxidation of Methane

, Authors: Jonathan Gropp, Mark Iron, Itay Halevy
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.12906035.v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

First-Principles Investigations of Magnetic Anisotropy and Spin-Crossover Behavior of Fe(III)-TBP Complexes

, Authors: Rishu Khurana, Sameer Gupta, Md. Ehesan Ali
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.13110212.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nucleophilic Attack on Nitrogen in Tetrazines by Silyl-Enol Ethers

, Authors: Simon Schnell, Mauro Schilling, Jan Sklyaruk, Anthony Linden, Sandra Luber, Karl Gademann
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.13110533.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Polyvalent transition-state analogues of sialyl substrates strongly inhibit bacterial sialidases.

, Authors: coralie assailly, clarisse bridot, amélie saumonneau, paul lottin, Benoit Roubinet, Eva-Maria Krammer, francesca François, frederica vena, ludovic landemarre, Dimitri Alvarez-Dorta, david deniaud, cyrille grandjean, charles tellier, Sagrario Pascual, Véronique montembault, Laurent Fontaine, Franck Daligault, Julie Bouckaert, sebastien gouin
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.13013291.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biochemical Characterization of a Group-5 Soluble Diiron Monooxygenase Hydroxylase and Related Chaperonin-like Component

, Authors: Chihiro Inoue, Yoshitaka Abe, Nobutaka Fujieda
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.13110602.v1
 
Category: Catalysis
,
Working Paper
, Title:

Fast Carbon Isotope Exchange of Carboxylic Acids Enabled by Organic Photoredox Catalysis

, Authors: Duanyang Kong, Maxime Munch, Qiqige Qiqige, Christopher Cooze, Benjamin Rotstein, Rylan Lundgren
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.13111505.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Temperature and Solvent Effects on H2 Splitting and Hydricity: Ramifications on CO2 Hydrogenation by a Rhenium Pincer Catalyst

, Authors: Jenny Hu, Quinton J. Bruch, Alexander Miller
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.13114019.v1
 
Category: Catalysis
,
Working Paper
, Title:

Chemoselective Union of Olefins, Organohalides and Redox-Active Esters Enables Regioselective Alkene Dialkylation

, Authors: Tao Yang, Yi Jiang, Yixin Luo, Yu Lan, Ming Joo Koh
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.13114625.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Reaction Condition Optimization for Non-Oxidative Conversion of Methane Using Artificial Intelligence

, Authors: Hyun Woo Kim, Sung Woo Lee, Gyoung S. Na, Seung Ju Han, Seok Ki Kim, Jung Ho Shin, Hyunju Chang, Yong Tae Kim
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.13116005.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design of a Well-Defined Poly(Dimethylsiloxane)-Based Microbial Nanoculture System

, Authors: Huda Usman, Shanna-Leigh Davidson, Nithil H. Manimaran, Jenna T. Nguyen, Aïssatou Bah, Rishabh Seth, Eric Beckman, Tagbo Niepa
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.13114583.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Real-time Characterization of Chemical Structure and Dynamics of Electrical Double Layer at Electrode-electrolyte Interfaces

, Authors: Yanyan Zhang, Jilin Tang, Zhigang Ni, Yao Zhao, Feifei Jia, Qun Luo, Lanqun Mao, Zihua Zhu, Fuyi Wang
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.13117655.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Valorization of Pomegranate Peel Balls as Bioadsorbents of Dyes in Aqueous Media

, Authors: Radhia Msaadi, Wafa Sassi, Jean-Yves Hihn, Salah Ammar, Mohamed Chehimi
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.13117691.v1
 
Category: Energy
,
Working Paper
, Title:

In situ small angle X-ray scattering reveals solution phase discharge of Li-O2 batteries with weakly solvating electrolytes

, Authors: Christian Prehal, Aleksej Samojlov, Manfred Nachtnebel, Manfred Kriechbaum, Heinz Amenitsch, Stefan Freunberger
Version undefined posted 20 October 2020
Posted
Oct 20, 2020
10.26434/chemrxiv.11447775.v3
 
Category: Materials Science
,
Working Paper
, Title:

Polarization-resolved single-molecule tracking reveals strange dynamics of individual fluorescent tracers through a plasticized (rubbery) polymer network

, Authors: Jaladhar Mahato, Sukanya Bhattacharya, Dharmendar K. Sharma, Arindam Chowdhury
Version undefined posted 21 October 2020
Posted
Oct 21, 2020
10.26434/chemrxiv.13118075.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Virtual Screening of Plant-Derived Compounds Against SARS-CoV-2 Viral Proteins Using Computational Tools

, Authors: Maria Antonela Zigolo, Matías Rivero Goytia, Hugo Ramiro Poma, Verónica Rajal, Veronica Patricia Irazusta
Version undefined posted 21 October 2020
Posted
Oct 21, 2020
10.26434/chemrxiv.13118117.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Polymer Microarrays Rapidly Identify Competitive Adsorbents of Virus-like Particles (VLPs)

, Authors: Andrew J. Blok, Pratik Gurnani, Alex Xenopoulos, Laurence Burroughs, Joshua Duncan, Richard Urbanowicz, Theocharis Tsoleridis, Helena Müller, Thomas Strecker, Jonathan Ball, Cameron Alexander, Morgan Alexander
Version undefined posted 21 October 2020
Posted
Oct 21, 2020
10.26434/chemrxiv.12966725.v2
 
Category: Chemical Education
,
Working Paper
, Title:

Redesigning a “Writing for Chemists” Course Using Specifications Grading

, Authors: Stephen Mang, Kate J. McKnelly, Michael Morris
Version undefined posted 21 October 2020
Posted
Oct 21, 2020
10.26434/chemrxiv.13110710.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Assessing Potential Inhibitors for SARS-CoV-2 Main Protease from Available Drugs using Free Energy Perturbation Simulations

, Authors: Son Tung Ngo, Hung Minh Nguyen, Le Thi Thuy Huong, Pham Minh Quan, Vi Khanh Truong, Nguyen Thanh Tung, Van Vu
Version undefined posted 21 October 2020
Posted
Oct 21, 2020
10.26434/chemrxiv.12771068.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

, Authors: Alain C. Vaucher, Philippe Schwaller, Joppe Geluykens, Vishnu H Nair, Anna Iuliano, Teodoro Laino
Version undefined posted 21 October 2020
Posted
Oct 21, 2020
10.26434/chemrxiv.13118423.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electronic Structure Modulation in Cationic Boron Formazanate Complexes

, Authors: Ryan Maar, Benjamin D. Katzman, Paul D. Boyle, Viktor N. Staroverov, Joe Gilroy
Version undefined posted 21 October 2020
Posted
Oct 21, 2020
10.26434/chemrxiv.13118300.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bridged Bicyclic Building Block Upgrading: Photochemical Synthesis of bicyclo[3.1.1]heptan-1-Amines

, Authors: Alexander Harmata, Madison Sowden, Corey Stephenson
Version undefined posted 21 October 2020
Posted
Oct 21, 2020
10.26434/chemrxiv.13118528.v1
 
Category: Energy
,
Working Paper
, Title:

Deconvolution of Intermixed Redox Processes in Ni-based Cation-Disordered Li-Excess Cathodes

, Authors: Tzu-Yang Huang, Matthew Crafton, Yuan Yue, Wei Tong, Bryan D. McCloskey
Version undefined posted 21 October 2020
Posted
Oct 21, 2020
10.26434/chemrxiv.13118642.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A CO2-Catalyzed Transamidation Reaction

, Authors: Yang Yang, Jian Liu, JIWOONG LEE
Version undefined posted 21 October 2020
Posted
Oct 21, 2020
10.26434/chemrxiv.13119296.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

1,2-Difunctionalized Bicyclo[1.1.1]pentanes: Long Sought After Bioisosteres for ortho/meta-Substituted Arenes

, Authors: Jin-Xin Zhao, Yuxuan Chang, Jeff Elleraas, T. Patrick Montgomery,, Jillian E. Spangler, Sajiv K. Nair, Matthew Del Bel, Gary M. Gallego, James J. Mousseau, Matthew A. Perry, Michael R. Collins, Julien Vantourout, Phil Baran
Version undefined posted 21 October 2020
Posted
Oct 21, 2020
10.26434/chemrxiv.13120283.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Molecular Perspective on Water Vapour Accommodation into Ice and Its Dependence on Temperature

, Authors: Daniel Schlesinger, Samuel J. Lowe, Tinja Olenius, Xiangrui Kong, Jan B. C. Pettersson, Ilona Riipinen
Version undefined posted 21 October 2020
Posted
Oct 21, 2020
10.26434/chemrxiv.13121945.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents

, Authors: Vivek Sundaram, Alexey V. Lyulin, Björn Baumeier
Version undefined posted 22 October 2020
Posted
Oct 22, 2020
10.26434/chemrxiv.12705695.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Impedimetric Characterization of Bioelectronic Nano-Antennae

, Authors: Andie Robinson, Akhil Jain, Ruman Rahman, Sidahmed Abayzeed, Richard Hague, Frankie Rawson
Version undefined posted 22 October 2020
Posted
Oct 22, 2020
10.26434/chemrxiv.12601883.v3
 
Category: Catalysis
,
Working Paper
, Title:

Shuttle Arylation by Rh(I) Catalyzed Reversible Carbon–Carbon Bond Activation of Unstrained Alcohols

, Authors: Marius D. R. Lutz, Valentina C. M. Gasser, Bill Morandi
Version undefined posted 22 October 2020
Posted
Oct 22, 2020
10.26434/chemrxiv.13122830.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synergetic Enhancement of Fluorescence and Magnetic Resonance Signals Assisted by Albumin Cage

, Authors: Lirong Wang, Qing Wan, Rongyuan Zhang, Bo Situ, Kaiyuan Ni, Jinhao Gao, Zhiming Wang, Anjun Qin, Ben Zhong Tang
Version undefined posted 22 October 2020
Posted
Oct 22, 2020
10.26434/chemrxiv.13123034.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Interfacial Reactivity and Speciation Emerging from Namontmorillonite Interactions with Water and Formic Acid at 200°C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements

, Authors: Murali Gopal Muraleedharan, Hassnain Asgar, Seung Ho Hahn, Nabankur Dasgupta, Greeshma Gadikota, Adri C.T. van Duin
Version undefined posted 22 October 2020
Posted
Oct 22, 2020
10.26434/chemrxiv.13120301.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Controlling the Shape and Chirality of an Eight-crossing Molecular Knot

, Authors: John P. Carpenter, Charlie McTernan, Jake L. Greenfield, Roy Lavendomme, Tanya K. Ronson, Jonathan Nitschke
Version undefined posted 22 October 2020
Posted
Oct 22, 2020
10.26434/chemrxiv.13123178.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Evaluation of the Mechanical Properties and Blood Compatibility of Polycarbonate Urethane and Fluorescent Self-Colored Polycarbonate Urethane as Polymeric Biomaterials

, Authors: Ehsan Zamani, Hossein Yahyaei, Majid Zamani
Version undefined posted 22 October 2020
Posted
Oct 22, 2020
10.26434/chemrxiv.13125338.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Thermal Transport in One-Dimensional Van Der Waals Heterostructures: Effects of Coating Layers on the Thermal Conductivity of Carbon Nanotubes

, Authors: Penghua Ying, Jin Zhang, Yao Du, Zheng Zhong
Version undefined posted 22 October 2020
Posted
Oct 22, 2020
10.26434/chemrxiv.13125752.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structure-Based Bioactive Phytochemical Design from Ayurvedic Formulations Towards Spike and Mpro Druggable Targets of SARS-CoV-2

, Authors: Anju Choorakottayil Pushkaran, Prajeesh Nath EN, Shantikumar V Nair, Rammanohar P, C Gopi Mohan
Version undefined posted 22 October 2020
Posted
Oct 22, 2020
10.26434/chemrxiv.13127240.v1
 
Category: Energy
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Working Paper
, Title:

A Cryogenic Milling Method to Fabricate Nanostructured Anodes

, Authors: Qizhang Yan, Shu-Ting Ko, Yumin Zhao, Grace Whang, Andrew Dawson, Sarah H. Tolbert, Bruce S. dunn, Jian Luo
Version undefined posted 22 October 2020
Posted
Oct 22, 2020
10.26434/chemrxiv.13128026.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Interaction of Synthetic Cannabinoid Receptor Agonists with Cannabinoid Receptor I: Insights into Activation Molecular Mechanism

, Authors: Sergei Gavryushov, Anton Bashilov, Konstantin Cherashev-Tumanov, Nikolay Kuzmich, Tatyana Burykina, Boris Izotov
Version undefined posted 22 October 2020
Posted
Oct 22, 2020
10.26434/chemrxiv.13128836.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Correlating Experiment and Theory for Electron Paramagnetic Resonance and Substrate Binding in a Lytic Polysaccharide Monooxygenase

, Authors: Yusuf A. Theibich, Stephan P. A. Sauer, Erik Hedegård, Leila Lo Leggio
Version undefined posted 22 October 2020
Posted
Oct 22, 2020
10.26434/chemrxiv.13120139.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Protect to Detect: A Golgi Apparatus Targeted Probe to Image Mobile Zinc Through the Use of a Lipophilic Cell-Labile Protecting Group Strategy

, Authors: Le Fang, Rachel Crespo Otero, Christopher Jones, Mike Watkinson
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.13129640.v1
 
Category: Catalysis
,
Working Paper
, Title:

A DFT Study on the Electrocatalytic Reduction of CO2 to CO by a Molecular Chromium Complex

, Authors: Juan J. Moreno, Shelby L. Hooe, Charles Machan
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.12363356.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Approximately self-consistent ensemble density functional theory: toward inclusion of all correlations

, Authors: Tim Gould
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.12382595.v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Guest Encapsulation Within Surface-Adsorbed Self-Assembled Cages

, Authors: Hugh Ryan, Cally Haynes, Alyssa Smith, Angela Grommet, Jonathan Nitschke
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.12117483.v2
 
Category: Materials Science
,
Working Paper
, Title:

Supramolecular Peptide Nanofibrils with Optimized Sequences and Molecular Structures for Efficient Retroviral Transduction

, Authors: Stefanie Sieste, Thomas Mack, Edina Lump, Manuel Hayn, Desiree Schütz, Annika Röcker, Christoph Meier, Frank Kirchhoff, Tuomas Knowles, Francesco S. Ruggeri, Christopher Synatschke, Jan Münch, Tanja Weil
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.13129709.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Multiphoton Excitation of Organic Molecules in a Cavity – Superradiance as a Measure of Coherence

, Authors: Inga Ulusoy, Johana A. Gomez, Oriol Vendrell
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.13130228.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Calculating the Full Free Energy Profile for Covalent Modification of a Druggable Cysteine in Bruton’s Tyrosine Kinase

, Authors: Ernest Awoonor-Williams, Christopher Rowley
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.13132814.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Simultaneous Measurement of Ionic and Electronic Conductivities of Conductive Polymers as a Function of Electrochemical Doping in Battery Electrolyte

, Authors: Billal Zayat, Pratyusha Das, Barry C. Thompson, Sri Narayan
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.13133291.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combined Graph/relational Database Management System for Calculated Chemical Reaction Pathway Data

, Authors: Timur Gimadiev, Ramil Nugmanov, Dinar Batyrshin, Timur Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexandre Varnek
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.13133465.v1
 
Category: Energy
,
Working Paper
, Title:

Avoiding Dendrite Formation by Confining Lithium Deposition Underneath Li-Sn Coatings

, Authors: Grace Whang, Qizhang Yan, Da Li, Ziyang Wei, Danielle M. Butts, Philippe Sautet, Jian Luo, Bruce S. dunn
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.13130234.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

A Pharmacophore-Based Approach to Demonstrating the Scope of Alcohol Dehydrogenases

, Authors: Katrina Madden, Peter M.T. Todd, Kouji Urata, Angela Russell, Kylie Vincent, Holly Reeve
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.13134767.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing Methods and Obstacles in Chemical Space Exploration

, Authors: Shawn Reeves, Benjamin DiFrancesco, Vijay Shahani, Stephen S. MacKinnon, Andreas Windemuth, Andrew E. Brereton
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.12761840.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

CapiPy: Python Based GUI-Application to Assist in Protein Immobilization

, Authors: David Roura Padrosa, Valentina Marchini, Francesca Paradisi
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.13110389.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The Open Polarimeter: A High-Resolution Instrument Made from Inexpensive Optomechanical Parts

, Authors: Andrew Harvie, John de Mello
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.13117943.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Predictive Model for Additions to N-Alkyl Pyridiniums

, Authors: Brian Knight, Zachary Tolchin, Joel Smith
Version undefined posted 23 October 2020
Posted
Oct 23, 2020
10.26434/chemrxiv.13132961.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Bi-Functional Polymeric Coating for the Co-Imobilization of Proteins and Peptides on Microarray Substrates

, Authors: Laura Sola, Dario Brambilla, Alessandro Mussida, Roberto Consonni, Francesco Damin, Marina Cretich, Alessandro Gori, Marcella Chiari
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13135769.v1
 
Category: Catalysis
,
Working Paper
, Title:

Visible Light-Mediated Oxidative Debenzylation

, Authors: Cristian Cavedon, Eric T. Sletten, Amiera Madani, Olaf Niemeyer, Peter H. Seeberger, Bartholomäus Pieber
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13135814.v1
 
Category: Energy
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Working Paper
, Title:

A Chemical Map of NaSiCON Electrode Materials for Sodium-ion Batteries

, Authors: Baltej Singh Gill, Ziliang Wang, Sunkyu Park, Gopalakrishnan Sai Gautam, Jean-Nöel Chotard, Laurence Croguennec, Dany Carlier, Anthony K. Cheetham, Christian Masquelier, Pieremanuele Canepa
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13135811.v1
 
Category: Energy
,
Working Paper
, Title:

Electrochemical Oxidative Fluorination of an Oxide Perovskite

, Authors: Nicholas H. Bashian, Mateusz Zuba, Ahamed Irshad,, Shona Becwar, Julija Vinckeviciute, Warda Rahim, Kent Griffith, Eric T. McClure, Joseph K. Papp, Bryan D. McCloskey, David Scanlon, Bradley F. Chmelka, Anton Van der Ven, Sri Narayan, Louis Piper, Brent Melot
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13120232.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Facially Coordinating Tris-Benzimidazole Ligand for Nonheme Iron Enzyme Models

, Authors: David Lacy, Parami Gunasekera, Preshit Abhyankar, Samantha N. Macmillan
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13011617.v2
 
Category: Nanoscience
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Working Paper
, Title:

Cellular Uptake and Magneto-Hyperthermia Induced Cytotoxicity using Photoluminescent Fe3O4 Nanoparticle/Si Quantum Dot Hybrids

, Authors: Morteza Javadi, Van A. Ortega, Alyxandra Thiessen, Maryam Aghajamali, Muhammad Amirul Islam, Jenna M. Drummond, Greg G. Goss, Jonathan G.C. Veinot
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13138427.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

, Authors: Qunfei Zhou, Zhen-Fei Liu, Tobin J. Marks, Pierre Darancet
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13135676.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Forward Reaction Prediction as Reverse Verification: A Novel Approach to Retrosynthesis

, Authors: Ling Wang, Chengyun Zhang, Renren Bai, Jianjun Li, Hongliang Duan
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13138775.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Solvent Induced Enantioselectivity Reversal in a Chiral Metal Organic Framework

, Authors: Benjamin Slater, Matthew Hill, Bradley P. Ladewig
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13138997.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electroreductive Olefin-Ketone Coupling

, Authors: Pengfei Hu, Byron Peters, Christian A. Malapit, Julien Vantourout, Pan Wang, Jinjun Li, Lucas Mele, Pierre-Georges Echeverria, Shelley D. Minteer, Phil Baran
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13139510.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Effect of Fluoroethylene Carbonate Additive on the Initial Formation of Solid Electrolyte Interphase on Oxygen Functionalized Graphitic Anode in Lithium Ion Batteries

, Authors: Nadia Intan, Jim Pfaendtner
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13139585.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hole-Mediated PhotoRedox Catalysis: Tris(p-Substituted)biarylaminium Radical Cations as Tunable, Precomplexing and Potent Photooxidants

, Authors: Shangze Wu, Jonas Zurauskas, Michal Domanski, Patrick Hitzfeld, Valeria Butera, Daniel Scott, Julia Rehbein, Ajeet Kumar, Erling Thyrhaug, Jürgen Hauer, Joshua Barham
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13140053.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Ligand-Programmed Consecutive Symmetry Break(s) in Nanoparticle Based Materials Showing Emergent Phenomena: Transitioning from Six-Fold to Three-Fold Symmetry in Anisotropic ZnO Colloids

, Authors: Sebastian Theiss, Michael Voggel, Henning Kuper, Martin Hoermann, Ulrich Krings, Peter Baum, Jörg August Becker, Valentin Wittmann, Sebastian Polarz
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13139846.v1
 
Category: Materials Science
,
Working Paper
, Title:

Ultralong Organic Room-Temperature Phosphorescence of Electron-donating and Commercially Available Host and Guest Molecules through Efficient Förster Resonance Energy Transfer

, Authors: Yeling Ning, Junfang Yang, Han Si, Haozhong Wu, Anjun Qin, Xiaoyan Zheng, Ben Zhong Tang
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13140038.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Two-Dimensional Substitution: Towards a Better Understanding of the Structure-Transport Correlations in the Li-Superionic Thio-LISICONs

, Authors: Nicolo Minafra, Katharina Hogrefe, Federico Barbon, Bianca Helm, Cheng Li, Martin Wilkening, Wolfgang Zeier
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.13140251.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hydrophobic Biomimetic Nanoparticles drives Size-dependent Remodelling in Asymmetric Bilayers

, Authors: Sang Noh, Rebecca Notman
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.11952222.v3
 
Category: Polymer Science
,
Working Paper
, Title:

Preparation and Characterization of Modified Polycarbonate/ABS Blends

, Authors: Wenfa Dong, Ruogu Tang, Dingfang Chen
Version undefined posted 27 October 2020
Posted
Oct 27, 2020
10.26434/chemrxiv.12746645.v3
 
Category: Catalysis
,
Working Paper
, Title:

Direct Deoxydehydration of Cyclic Trans-Diol Substrates: An Experimental and Computational Study of the Reaction Mechanism of vanadium(V)-Based Catalysis

, Authors: Ebru Aksanoglu, Yee Hwee Lim, Richard Bryce
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13140428.v1
 
Category: Catalysis
,
Working Paper
, Title:

Utilization of Biowaste-derived Catalyst for Biodiesel Production: Process Optimization Using Response Surface Methodology and Particle Swarm Optimization Method

, Authors: Ikbal Bahar Laskar, Tuhin Deshmukhya, Aayushi Biswas, Bappi Paul, Bishwajit Changmai, Rajat Gupta, Sushovan Chatterjee, Samuel Lalthazuala Rokhum
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13143302.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sub-Micron Moulding Topological Mass Transport Regimes in Angled Vortex Fluidic Flow

, Authors: Thaar M. D. Alharbi, Matt Jellicoe, Xuan Luo, Kasturi Vimalanathan, Ibrahim K Alsulami, Bedia S Al Harbi, Aghil Igder, Xianjue Chen, Keith A Stubbs, Justin Chalker, Wei Zhang, Ramiz Boulos, Darryl Jones, Jamie quinton, Colin Raston
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13141352.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

, Authors: Samuel C. Gill, David Mobley
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.12670676.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Probing the Molecular Frame of Uracil and Thymine with High Harmonic Generation Spectroscopy

, Authors: Eleonora Luppi, Emanuele Coccia
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13136090.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Role of Exchange and Correlation in High-Harmonic Generation Spectra of H2, N2 and CO2: Real-Time Time-Dependent Electronic-Structure Approaches

, Authors: Emanuele Coccia, Eleonora Luppi, Carlo Federico Pauletti
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13138682.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mitigating Damage to Hybrid Perovskites Using Pulsed-Beam TEM

, Authors: Elisah VandenBussche, Catherine Clark, Russell Holmes, David Flannigan
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.12756461.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands binding the Free Fatty Acid Pocket of SARS-CoV-2 Spike Protein

, Authors: Deborah Shoemark, Charlotte Colenso, Christine Toelzer, Kapil Gupta, Richard Sessions, Andrew Davidson, Imre Berger, Christiane Schaffitzel, James Spencer, Adrian Mulholland
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13143761.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Asymmetric and Stereodivergent Oligonucleotide Synthesis

, Authors: Aaron L. Featherston, Yongseok Kwon, Matthew Pompeo, Oliver Engl, David K. Leahy, Scott Miller
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13146248.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Revisiting the High-Pressure Properties of the Metal-Organic Frameworks ZIF-8 and ZIF-67

, Authors: Pia Vervoorts, Stefan Burger, Karina Hemmer, Gregor Kieslich
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13146278.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Chemical Diversification of Simple Synthetic Antibodies

, Authors: Mariha Islam, Haixing P. Kehoe, Jacob B. Lissoos, Manjie Huang, Christopher E. Ghadban, Gregory I. Berumen, Hanan Z. Lane, James Van Deventer
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13146638.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Switching Polymorph Stabilities with Impurities: A Thermodynamic Route to Benzamide Form III

, Authors: Weronika Kras, Andrea Carletta, Riccardo Montis, Rachel Sullivan, Aurora J. Cruz-Cabeza
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13138964.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantitative Criterion for AIEgens

, Authors: Junyi Gong, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13146782.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PySurf - A Framework for Database Accelerated Direct Dynamics

, Authors: Shirin Faraji, Johannes Ehrmaier, Maximilian Menger
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13147796.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

, Authors: Simone Ghidinelli, Giovanna Longhi, Sergio Abbate, Christof Hättig, Sonia Coriani
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13150391.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Mechanism of Light-Induced Acceleration of the Adenosine Triphosphate Conversion to the Cyclic Adenosine Monophosphate Catalyzed by the Photoactivated Adenylyl Cyclase bPAC

, Authors: Alexander Nemukhin, Maria Khrenova, Anna M. Kulakova
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13139723.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Equilibrium Between Tri- and Tetra-Coordinate Chalcogenuranes Is Critical for Cysteine Protease Inhibition

, Authors: Gabriela Dias SIlva, Rodrigo L O R Cunha, Mauricio Domingues Coutinho Neto
Version undefined posted 28 October 2020
Posted
Oct 28, 2020
10.26434/chemrxiv.13148825.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanism of Covalent Binding of Ibrutinib to Bruton’s Tyrosine Kinase revealed by QM/MM Calculations

, Authors: Angus Voice, Gary Tresadern, Rebecca Twidale, Herman Van Vlijmen, Adrian Mulholland
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13149893.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Novel Development of Predictive Feature Fingerprints to Identify Chemistry-Based Features for Effective Drug Design of SARS-CoV-2 Target Antagonists and Inhibitors Using Machine Learning

, Authors: Kelvin Cooper, Christopher Baddeley, Bernie French, Katherine Gibson, James Golden, Thiam Lee, Sadrach Pierre, Brent Weiss, Jason Yang
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13148111.v1
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Anthocyanins from the Red Juvenile Leaves of Loropetalum Chinense var. rubrum (Chinese Fringe Flower) Identification and pH Sensing Behaviors

, Authors: Chengkun He, Yufei Jiang, Hongbao Fang, Yujuan Zhang, Zijian Guo
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13148705.v1
 
Category: Materials Science
,
Working Paper
, Title:

Transient Colloid Assembly by Fuel-Driven Modulation of Depletion Interactions

, Authors: Michelle van der Helm, Chang-Lin Wang, Reece Lewis, Sarah Schyck, Laura Rossi, Rienk Eelkema
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13150679.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes

, Authors: Giovanni Li Manni, Werner Dobrautz, Nikolay A. Bogdanov, Kai Guther, Ali Alavi
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13150751.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reduced Scaling Formulation of CASPT2 Analytical Gradients Using the Supporting Subspace Method

, Authors: Chenchen Song, Jeffrey B. Neaton, Todd J. Martínez
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13150820.v1
 
Category: Catalysis
,
Working Paper
, Title:

Operation of Calcium-Birnessite Water-Oxidation Anodes: Interactions of the Catalyst with Phosphate Buffer Anions

, Authors: Emanuel Ronge, Jonas Ohms, Vladimir Roddatis, Travis Jones, Frederic Sulzmann, Axel Knop-Gericke, Robert Schlögl, Philipp Kurz, Christian Jooß, Katarzyna Skorupska
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13153976.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Saturation Transfer Difference NMR Spectroscopy Using Glycopolymers

, Authors: janet muzulu, Amit Basu
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13154147.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Chirality of Yariv Reagent Aggregates Correlates with AGP–binding Ability

, Authors: Raghuraj Hoshing, Blaise W Leeber III, Helene Kuhn, David Caianiello, Brandon Dale, Michael Saladino, Robert Lusi, Natalie Palaychuk, Sarah Weingarten, Amit Basu
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13154261.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Gauge Dependence of the S Molecular Orbital Space Decomposition of Optical Rotation

, Authors: Ty Balduf, Marco Caricato
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13157522.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Using Photoactive N-Heterocyclic Carbenes Monolayers to Identify the Influence of Surface Proximity on Photoswitching Activity

, Authors: Shahar Dery, Israel Alshanski, Evgeniy Mervinetsky, Daniel Feferman, Shlomo Yitzchaik, Mattan Hurevich, Elad Gross
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13148234.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

, Authors: Jiazhen He, huifang you, Emil Sandström, eva nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.12941744.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Self Assembly of Model Polymers into Biological Random Networks

, Authors: Matthew Bailey, Mark Wilson
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13143278.v2
 
Category: Materials Science
,
Working Paper
, Title:

Enhanced Photoelectrocatalysis Using a Bimetallic Plasmonic Near-Perfect Absorber

, Authors: Qi Xiao, CALUM KINNEAR, Timothy U. Connell, Muhammad Kalim Kashif, Christopher D. Easton, Aaron Seeber, Laure Bourgeois, Gus O. Bonin, Noel W. Duffy, Anthony S. R. Chesman, Daniel E. Gómez
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13152953.v1
 
Category: Energy
,
Working Paper
, Title:

Large Piezoelectric Response and Ferroelectricity in Li and V/Nb/Ta co-doped w-AlN

, Authors: Mohammad Noor-A-Alam, Oskar Olszewski, Humberto Campanella, Michael Nolan
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13153499.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning the Quantum-Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery with a New Electronic Structure Database

, Authors: Andrew Rosen, Shaelyn Iyer, Debmalya Ray, Zhenpeng Yao, Alan Aspuru-Guzik, Laura Gagliardi, Justin Notestein, Randall Q. Snurr
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13147616.v1
 
Category: Materials Science
,
Working Paper
, Title:

Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet States and Appreciable Fluorescence Rates

, Authors: Robert Pollice, Pascal Friederich, Cyrille Lavigne, Gabriel dos Passos Gomes, Alan Aspuru-Guzik
Version undefined posted 29 October 2020
Posted
Oct 29, 2020
10.26434/chemrxiv.13087319.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Enzymatic Non-Covalent Synthesis of a Versatile Platform for Bioorthogonal Prodrugs Activation to Combat Drug Resistance

, Authors: Qingxin Yao, Shuo Gao, Chengling Wu, Ting Lin, Yuan Gao
Version undefined posted 30 October 2020
Posted
Oct 30, 2020
10.26434/chemrxiv.13159148.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Explaining Urease Specificity Towards Nickel: A Re-Analysis of Its Proposed Mechanism

, Authors: Millena Pereira Ferreira, Caio Bezerra de Castro, Caterina Gruenwaldt Cunha Marques Netto
Version undefined posted 30 October 2020
Posted
Oct 30, 2020
10.26434/chemrxiv.13161389.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photochemical Carbene Transfer Reactions of Aryl/Aryl Diazoalkanes – Experiment and Theory

, Authors: Sripati Jana, Chao Pei, Claire Empel, Rene Koenigs
Version undefined posted 30 October 2020
Posted
Oct 30, 2020
10.26434/chemrxiv.13159994.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Fabrication of Size-Controlled Metallic Nanogaps down to the Sub 3-Nm Level

, Authors: Sihai Luo, Andrea Mancini, Rodrigo Berté, Bård H. Hoff, Stefan A. Maier, John de Mello
Version undefined posted 30 October 2020
Posted
Oct 30, 2020
10.26434/chemrxiv.13158173.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Novel Series of Single-Cluster Catalysts: Transition Metal Trimer Clusters Supported on Graphdiyne

, Authors: Jin-Cheng Liu, Hai Xiao, Xiao-Kun Zhao, Nan-Nan Zhang, Yuan Liu, Deng-Hui Xing, Xiaohu Yu, Han-Shi Hu, Jun Li
Version undefined posted 30 October 2020
Posted
Oct 30, 2020
10.26434/chemrxiv.13160282.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

PhactorTM – a High Throughput Experimentation Management System

, Authors: Tim Cernak, Babak Mahjour
Version undefined posted 30 October 2020
Posted
Oct 30, 2020
10.26434/chemrxiv.13148384.v1
 
Category: Materials Science
,
Working Paper
, Title:

UEMtomaton: A Source-Available Platform to Aid in Start-up of Ultrafast Electron Microscopy Labs

, Authors: Daniel Du, Spencer Reisbick, David Flannigan
Version undefined posted 30 October 2020
Posted
Oct 30, 2020
10.26434/chemrxiv.13160717.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Catalyst-Free Polymerization with 100% Atom Economy: Facile Synthesis of Polysulfonates with Multifunctionalities

, Authors: XIAOLIN LIU, Xin Liang, YUBING HU, Qing Qu, Dongming Liu, Haotian Bai, Anjun Qin, Jacky W. Y. Lam, Ryan Tsz Kin Kwok, Lei Han, Ben Zhong Tang
Version undefined posted 30 October 2020
Posted
Oct 30, 2020
10.26434/chemrxiv.13160453.v1
 
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