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Physical Chemistry

Working Paper

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

Mattia Bondanza, Lorenzo Cupellini, Pietro Faccioli, Benedetta Mennucci

Posted

Oct 01, 2020

10.26434/chemrxiv.13027955.v1

Physical Chemistry

Working Paper

Phosphate Ions Alter the Binding of Daptomycin to Living Cell Membranes

Lindsey Miller, Tessa Calhoun

Posted

Oct 01, 2020

10.26434/chemrxiv.13031144.v1

Earth, Space, and Environmental Chemistry

Working Paper

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

Matthew Kirby, Jason Louis Sonnenberg, Jonathan S. Watson, Dominik Weiss

Posted

Oct 01, 2020

10.26434/chemrxiv.13032428.v1

Inorganic Chemistry

Working Paper

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

Damien Cornu, Romain Coustel, Aurélien Renard, Pierrick Durand, Cédric Carteret, Christian Ruby

Posted

Oct 01, 2020

10.26434/chemrxiv.13033718.v1

Theoretical and Computational Chemistry

Working Paper

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

Kevin Maik Jablonka, Seyed Mohamad Moosavi, Mehrdad Asgari, Christopher Ireland, Luc Patiny, Berend Smit

Posted

Oct 01, 2020

10.26434/chemrxiv.13033217.v1

Organometallic Chemistry

Working Paper

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

Oskar Weser, Leon Freitag, Kai Guther, Ali Alavi, Giovanni Li Manni

Posted

Oct 01, 2020

10.26434/chemrxiv.12411125.v2

Materials Science

Working Paper

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

Shuyang Zhang, Maren Pink, Tobias Junghoefer, Wenchao Zhao, Sheng-Ning Hsu, Suchada Rajca, Bryan W. Boudouris, Maria Benedetta Casu, Andrzej Rajca

Posted

Oct 01, 2020

10.26434/chemrxiv.13027835.v1

Organometallic Chemistry

Working Paper

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

Samuel Blau, Hetal Patel, Evan Spotte-Smith, Xiaowei Xie, Shyam Dwaraknath, Kristin Persson

Posted

Oct 01, 2020

10.26434/chemrxiv.13028105.v1

Theoretical and Computational Chemistry

Working Paper

Twistable Dipolar Aryl Rings as Electric Field Actuated Conformational Molecular Switches

Kílian Jutglar Lozano, Raul Santiago, Jordi Ribas, Stefan Bromley

Posted

Oct 01, 2020

10.26434/chemrxiv.13031843.v1

Inorganic Chemistry

Working Paper

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

Steven Dannenberg, Rory Waterman

Posted

Oct 05, 2020

10.26434/chemrxiv.12584498.v2

Physical Chemistry

Working Paper

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

Martin Sebastian Zöllner, Rukan Nasri, Haitao Zhang, Carmen Herrmann

Posted

Oct 05, 2020

10.26434/chemrxiv.11950665.v2

Inorganic Chemistry

Working Paper

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

Clemens Kaußler, Gregor Kieslich

Posted

Oct 05, 2020

10.26434/chemrxiv.13037993.v1

Biological and Medicinal Chemistry

Working Paper

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

Mita Shikder, Tasnin Al Hasib, Md. Lutful Kabir

Posted

Oct 05, 2020

10.26434/chemrxiv.13038236.v1

Theoretical and Computational Chemistry

Working Paper

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

Gagandeep Singh, vishal srivastava, Ritpratik Mishra, Gaurav Goel, Tapan Chaudhuri

Posted

Oct 05, 2020

10.26434/chemrxiv.13032578.v1

Catalysis

Working Paper

Cooperative Activation of Cellulose with Natural Calcium

Gregory G. Facas, Vineet Maliekkal, Cheng Zhu, Matthew Neurock, Paul Dauenhauer

Posted

Oct 05, 2020

10.26434/chemrxiv.13040699.v1

Polymer Science

Working Paper

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

Ruogu Tang, Wenfa Dong, Dingfang Chen

Posted

Oct 05, 2020

10.26434/chemrxiv.10058444.v10

Organic Chemistry

Working Paper

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

Abhishek Singh, Reman K. Singh, G Naresh Patwari

Posted

Oct 05, 2020

10.26434/chemrxiv.13041830.v1

Biological and Medicinal Chemistry

Working Paper

Development of a Hematopoietic Prostaglandin D Synthase-Degradation Inducer

Hidetomo Yokoo, Norihito Shibata, Miyako Naganuma, Kiyonaga Fujii, Takahito Ito, Kosuke Aritake, Mikihiko Naito, Yosuke Demizu

Posted

Oct 05, 2020

10.26434/chemrxiv.13040723.v1

Theoretical and Computational Chemistry

Working Paper

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms

alex maldonado, Satoshi Hagiwara, Tae Hoon Choi, Frank Eckert, Kathleen Schwarz, Ravishankar Sundararaman, Minoru Otani, John Keith

Posted

Oct 05, 2020

10.26434/chemrxiv.13040810.v1

Materials Chemistry

Working Paper

Making Graphene-type Material via Polymerization of Porphyrin

SANJIB KAR, Sruti Mondal, Kasturi Sahu, Dilruba Hasina, Tapobrata Som, Carsten Dosche

Posted

Oct 05, 2020

10.26434/chemrxiv.13041785.v1

Physical Chemistry

Working Paper

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

Eleftherios Lambros, Filippo Lipparini, G. Andres Cisneros, Paesani Lab

Posted

Oct 05, 2020

10.26434/chemrxiv.12931670.v2

Theoretical and Computational Chemistry

Working Paper

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

Aditya Nandy, Heather Kulik

Posted

Oct 05, 2020

10.26434/chemrxiv.13043156.v1

Theoretical and Computational Chemistry

Working Paper

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

Jan-Niclas Luy, Ralf Tonner

Posted

Oct 05, 2020

10.26434/chemrxiv.13042115.v1

Physical Chemistry

Working Paper

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

Sai Adapa, Ateeque Malani

Posted

Oct 05, 2020

10.26434/chemrxiv.13041884.v1

Analytical Chemistry

Working Paper

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

Nathaniel Martin, Marthe Walvoort, Liubov Yakovlieva, Thomas Wood, Johan Kemmink, Franziska Koller, Jürgen Lassak, Ioli Kotsogianni

Posted

Oct 05, 2020

10.26434/chemrxiv.13046393.v1

Physical Chemistry

Working Paper

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

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

Posted

Oct 05, 2020

10.26434/chemrxiv.12941741.v2

Theoretical and Computational Chemistry

Working Paper

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

Jingbai Li, Patrick Reiser, André Eberhard, Pascal Friederich, Steven Lopez

Posted

Oct 05, 2020

10.26434/chemrxiv.13047863.v1

Materials Science

Working Paper

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

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

Posted

Oct 05, 2020

10.26434/chemrxiv.13046684.v1

Biological and Medicinal Chemistry

Working Paper

SoluProt: Prediction of Soluble Protein Expression in Escherichia coli

Jiri Hon, Martin Marusiak, Tomas Martinek, Antonin Kunka, Jaroslav Zendulka, David Bednar, Jiri Damborsky

Posted

Oct 05, 2020

10.26434/chemrxiv.13047818.v1

Materials Science

Working Paper

Zeolitic Imidazolate Framework Antibody Conjugates in Bioanalytical Applications

Ander Chapartegui Arias, Anna Raysyan, Ana Belenguer, Carsten Jaeger, Teodor Tchipilov, Carsten Prinz, Carlos E. Abad Andrade, Sebastian Beyer, Rudolf. J. Schneider, Franziska Emmerling

Posted

Oct 05, 2020

10.26434/chemrxiv.13048028.v1

Energy

Working Paper

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

Xingtao Wang, Yuetian Chen, Taiyang Zhang, Yong Wang, Miao Kan, Yanfeng Miao, Haoran Chen, Xiaomin Liu, Jielin Shi, Yixin Zhao

Posted

Oct 05, 2020

10.26434/chemrxiv.13048490.v1

Catalysis

Working Paper

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

Nassar Doudin, Gregory Collinge, Pradeep Kumar Gurunathan, Mal Soon Lee, Vassiliki-Alexandra Glezakou, Roger Rousseau, Zdenek Dohnálek

Posted

Oct 05, 2020

10.26434/chemrxiv.12813443.v2

Organic Chemistry

Working Paper

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

Xianxiao Chen, Weidong Rao, Tao Yang, Ming Joo Koh

Posted

Oct 05, 2020

10.26434/chemrxiv.12675368.v2

Physical Chemistry

Working Paper

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

Marc Riera, Alan Hirales, Raja Ghosh, Paesani Lab

Posted

Oct 05, 2020

10.26434/chemrxiv.13013057.v1

Materials Science

Working Paper

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

John A. Terrell, Chengpeng Chen

Posted

Oct 05, 2020

10.26434/chemrxiv.13011536.v1

Physical Chemistry

Working Paper

Comment on “Boosted Molecular Mobility During Common Chemical Reactions"

Jan-Philipp Günther, Lucy Fillbrook, Thomas MacDonald, Günter Majer, William S. Price, Peer Fischer, Jonathon Beves

Posted

Oct 05, 2020

10.26434/chemrxiv.13023164.v1

Inorganic Chemistry

Working Paper

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

Hassan Abul-Futouh, Laith R. Almazahreh, Sara J. Abaalkhail, Helmar Görls, Sven T. Stripp, Wolfgang Weigand

Posted

Oct 05, 2020

10.26434/chemrxiv.13025132.v1

Organic Chemistry

Working Paper

α-Functionalization of Ketones via a Nitrogen Directed Oxidative Umpolung

Gabriel M. Kiefl, Tanja Gulder

Posted

Oct 06, 2020

10.26434/chemrxiv.13049786.v1

Materials Science

Working Paper

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

Daniel E Martínez-Tong, Michelina Soccio, Beatriz Robles-Hernández, Giulia Guidotti, Massimo Gazzano, Nadia Lotti, Angel Alegria

Posted

Oct 06, 2020

10.26434/chemrxiv.13049531.v1

Materials Science

Working Paper

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

Carlo Porfido, Roberto Rizzo, David Healy, Matteo Spagnuolo, Roberto Terzano, Ignazio Allegretta

Posted

Oct 06, 2020

10.26434/chemrxiv.13049627.v1

Biological and Medicinal Chemistry

Working Paper

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

Haixia Zhu, Wenhao Du, Menghua Song, Qing Liu, Andreas Herrmann, Qiang Huang

Posted

Oct 06, 2020

10.26434/chemrxiv.13049663.v1

Theoretical and Computational Chemistry

Working Paper

Orbital Exchange Calculations: An Alternative View of the Chemical Bond

Paul Merrithew

Posted

Oct 06, 2020

10.26434/chemrxiv.13049927.v1

Physical Chemistry

Working Paper

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

Trinidad Mendez-Morales, Zhujie Li, Mathieu Salanne

Posted

Oct 06, 2020

10.26434/chemrxiv.13012646.v2

Analytical Chemistry

Working Paper

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

Jasmine Tutol, Jessica Lee, Hsichuan Chi, Farah Faizuddin, Sameera Abeyrathna, Qin Zhou, Faruck Morcos, Gabriele Meloni, Sheel Dodani

Posted

Oct 06, 2020

10.26434/chemrxiv.13028192.v1

Physical Chemistry

Working Paper

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

Yuta Hibe, Yasuto Noda, K. Takegoshi, Kazuyuki Takeda

Posted

Oct 06, 2020

10.26434/chemrxiv.13050329.v1

Biological and Medicinal Chemistry

Working Paper

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

Bogdan Nataly, Volodymyr Bilobrov, Anatoliy Matviyenko

Posted

Oct 06, 2020

10.26434/chemrxiv.13050704.v1

Analytical Chemistry

Working Paper

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

Marissa Howard, Paul Russo, Amanda N Haymond, Valerie Cruz Ortiz, Sydney R Andes, Virginia Espina, Alessandra Luchini, Lance Liotta, Raouf Guirguis

Posted

Oct 06, 2020

10.26434/chemrxiv.13052360.v1

Materials Science

Working Paper

Dynamics of Lithium Insertion in Electrochromic Titanium Dioxide Nanocrystal Ensembles

Clayton Dahlman, Sungyeon Heo, Youtian Zhang, Lauren C. Reimnitz, daniel he, Ming Tang, Delia Milliron

Posted

Oct 06, 2020

10.26434/chemrxiv.13052906.v1

Catalysis

Working Paper

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

Chenguang Liu, Mingyang Wang, Shihan Liu, Yujie Wang, Yong Peng, Yu Lan, Qiang Liu

Posted

Oct 06, 2020

10.26434/chemrxiv.13034363.v2

Analytical Chemistry

Working Paper

Characterizing the Turbostratic Disorder in COF-5 with NMR Crystallography

Giovanna Pope, Demetrius Vazquez, Fernando Uribe-Romo, James K. Harper

Posted

Oct 06, 2020

10.26434/chemrxiv.13053995.v1

Physical Chemistry

Working Paper

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

Bhaskar Rana, John Herbert

Posted

Oct 06, 2020

10.26434/chemrxiv.13054022.v1

Theoretical and Computational Chemistry

Working Paper

ChemVox: Voice-Controlled Quantum Chemistry

Umberto Raucci, alessio Valentini, Elisa Pieri, Hayley Weir, Stefan Seritan, Todd J. Martínez

Posted

Oct 06, 2020

10.26434/chemrxiv.13054154.v1

Physical Chemistry

Working Paper

Structures of Artificially Designed RNA Nanoarchitectures at Near-Atomic Resolution

Di Liu, Yaming Shao, Joseph A. Piccirilli, Yossi Weizmann

Posted

Oct 06, 2020

10.26434/chemrxiv.13055447.v1

Biological and Medicinal Chemistry

Working Paper

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

Tommaso Garfagnini, Daniel Harries, Assaf Friedler

Posted

Oct 06, 2020

10.26434/chemrxiv.13055507.v1

Catalysis

Working Paper

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

Evgeniy Bortnikov, Sergey Semenov

Posted

Oct 06, 2020

10.26434/chemrxiv.13055522.v1

Materials Science

Working Paper

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

Mohamed Elnagar, Johannes M. Hermann, Timo Jacob, Ludwig A. Kibler

Posted

Oct 06, 2020

10.26434/chemrxiv.13055795.v1

Inorganic Chemistry

Working Paper

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

Joseph Schneider, McKenna Goetz, John Anderson

Posted

Oct 07, 2020

10.26434/chemrxiv.13056017.v1

Analytical Chemistry

Working Paper

Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

Abdul Malik, Riccardo Spezia, William L. Hase

Posted

Oct 07, 2020

10.26434/chemrxiv.12369059.v3

Organic Chemistry

Working Paper

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

ZHE LI, Changren Yan

Posted

Oct 07, 2020

10.26434/chemrxiv.13031183.v2

Theoretical and Computational Chemistry

Working Paper

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

Jordi Juárez-Jiménez, Philip Tew, Michael o'connor, Salome Llabres, Rebecca Sage, David Glowacki, Julien Michel

Posted

Oct 07, 2020

10.26434/chemrxiv.11833470.v3

Analytical Chemistry

Working Paper

Sniffing Methanol in Hand Sanitizers

Andreas T. Güntner, Leandro Magro, Jan van den Broek, Sotiris E. Pratsinis

Posted

Oct 07, 2020

10.26434/chemrxiv.13058195.v1

Organic Chemistry

Working Paper

Reinterpreting π-Stacking

Kevin Carter-Fenk, John Herbert

Posted

Oct 07, 2020

10.26434/chemrxiv.13058519.v1

Biological and Medicinal Chemistry

Working Paper

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

Ofir Schuster, Anat Zvi, Osnat Rosen, Hagit Achdout, Amir Ben-Shmuel, Ohad Shifman, Shmuel Yitzhaki, Orly Laskar, Liron Feldberg

Posted

Oct 07, 2020

10.26434/chemrxiv.13055873.v2

Analytical Chemistry

Working Paper

Ethanol Dosage in Hydro-Alcoholic Gels

Ayman Akhdar, Yael Hersan, arnaud. gautier

Posted

Oct 07, 2020

10.26434/chemrxiv.13060220.v1

Physical Chemistry

Working Paper

Structural Properties of NdTiO2N and Its Application as Photoanode

Zili Ma, Kaixuan Chen, Aleksander Jaworski, Anna Rokicińska, Piotr Kustrowski, Richard Dronskowski, Adam Slabon

Posted

Oct 07, 2020

10.26434/chemrxiv.13060232.v1

Organic Chemistry

Working Paper

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

Mao Cai, Kaini Xu, Yuze Li, zongxiu nie, Long Zhang, Sanzhong Luo

Posted

Oct 07, 2020

10.26434/chemrxiv.13060268.v1

Organic Chemistry

Working Paper

A High-Yielding Synthesis of EIDD-2801 from Uridine

Alexander Steiner, Desiree Znidar, Sándor B. Ötvös, David R. Snead, Doris Dallinger, C. Oliver Kappe

Posted

Oct 07, 2020

10.26434/chemrxiv.13058486.v1

Inorganic Chemistry

Working Paper

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

Machteld Kamminga, Simon J. Cassidy, Partha P. Jana, Nicola D. Kelly, Simon J. Clarke

Posted

Oct 07, 2020

10.26434/chemrxiv.13060565.v1

Catalysis

Working Paper

Method to Predict Reagents in Iridium-Based Photoredox Catalysis

Antoine Juneau, Taylor O. Hope, Jason Malenfant, Mihai Mesko, Jacob A. Mcneill, Mathieu Frenette

Posted

Oct 07, 2020

10.26434/chemrxiv.13058024.v1

Nanoscience

Working Paper

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

Panayiota Antoniou, Figen Suchanek, James F. Varner, Jonathan Foley

Posted

Oct 08, 2020

10.26434/chemrxiv.12673259.v4

Analytical Chemistry

Working Paper

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

Aoife Morrin, Niyanta Datta

Posted

Oct 08, 2020

10.26434/chemrxiv.13034381.v1

Physical Chemistry

Working Paper

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

Zhubin Hu, Zhengqing Tong, Margaret S. Cheung, Barry D. Dunietz, Eitan Geva, Xiang Sun

Posted

Oct 08, 2020

10.26434/chemrxiv.12519485.v2

Biological and Medicinal Chemistry

Working Paper

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

Mohammad Seyedhamzeh, Bahareh Farasati Far, Mehdi Shafiee Ardestani, Shahrzad Javanshir, Fatemeh Aliabadi, Hamed Reyhanfard, Hamidreza Pazoki-Toroudi

Posted

Oct 08, 2020

10.26434/chemrxiv.12526277.v3

Theoretical and Computational Chemistry

Working Paper

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

David Peter Kovacs, William McCorkindale, Alpha Lee

Posted

Oct 08, 2020

10.26434/chemrxiv.13061402.v1

Catalysis

Working Paper

Rerouting an Organocatalytic Reaction by Intercepting its Reactive Intermediates

Santosh C. Gadekar, Vasudevan Dhayalan, Ashim Nandi, Inbal L. Zak, Shahar Barkai, Meital Shema Mizrachi, sebastian kozuch, anat milo

Posted

Oct 08, 2020

10.26434/chemrxiv.13061717.v1

Physical Chemistry

Working Paper

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

Ilaria Bargigia, Lisa R. Savagian, Anna M. Österholm, John R. Reynolds, Carlos Silva

Posted

Oct 08, 2020

10.26434/chemrxiv.13063916.v1

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

Oct 08, 2020

10.26434/chemrxiv.13065206.v1

Organic Chemistry

Working Paper

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

Shay Laps, Fatima Atamleh, Guy Kamnesky, Hao Sun, ashraf brik

Posted

Oct 08, 2020

10.26434/chemrxiv.13065278.v1

Theoretical and Computational Chemistry

Working Paper

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

Yuezhi Mao, Matthias Loipersberger, Kareesa Kron, Jeffrey Derrick, Christopher Chang, Shaama Mallikarjun Sharada, Martin Head-Gordon

Posted

Oct 08, 2020

10.26434/chemrxiv.13065290.v1

Earth, Space, and Environmental Chemistry

Working Paper

Combining Electrocatalysts and Biobased Adsorbents for Sustainable Denitrification

Zili Ma, Matthias Klimpel, Serhiy Budnyk, Anna Rokicińska, Piotr Kustrowski, Richard Dronskowski, Aji Mathew, Tetyana Budnyak, Adam Slabon

Posted

Oct 08, 2020

10.26434/chemrxiv.13065413.v1

Theoretical and Computational Chemistry

Working Paper

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

CH Suresh

Posted

Oct 08, 2020

10.26434/chemrxiv.13066061.v1

Organic Chemistry

Working Paper

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

Raku Irie, Kei Miyako, Satoko Matsunaga, Ryuichi Sakai, Masato Oikawa

Posted

Oct 08, 2020

10.26434/chemrxiv.13066082.v1

Materials Science

Working Paper

Evaluation of PC12 Cell Neural Differentiation on Graphene Coated ITO Microchips

Tansu Golcez, Fikri seven, Ozan Karaman, Mustafa Sen

Posted

Oct 08, 2020

10.26434/chemrxiv.13066724.v1

Inorganic Chemistry

Working Paper

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

Felipe Garcia, How Chee Ong, Varun Kumar Singh, alex Chamberlain-Clay, felix leon, gavin Hum, mian yang par, patrick Daley-dee

Posted

Oct 08, 2020

10.26434/chemrxiv.13065512.v1

Inorganic Chemistry

Working Paper

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

Hung-Hsuan Lin, Lorenzo Maschio, Daniel Kats, Denis Usvyat, Thomas Heine

Posted

Oct 08, 2020

10.26434/chemrxiv.13065911.v1

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

Oct 08, 2020

10.26434/chemrxiv.13064186.v3

Biological and Medicinal Chemistry

Working Paper

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

Felipe Curtolo, Guilherme M. Arantes

Posted

Oct 08, 2020

10.26434/chemrxiv.13066964.v1

Inorganic Chemistry

Working Paper

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

Christoph Salzmann, Zainab Sharif, Ben Slater, Craig L. Bull, Martin Hart

Posted

Oct 09, 2020

10.26434/chemrxiv.13067147.v1

Catalysis

Working Paper

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

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10.26434/chemrxiv.12950336.v2

Chemical Engineering and Industrial Chemistry

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Posted

Oct 09, 2020

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Biological and Medicinal Chemistry

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

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Oct 09, 2020

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Theoretical and Computational Chemistry

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Oct 12, 2020

10.26434/chemrxiv.12758474.v2

Theoretical and Computational Chemistry

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Kai Trepte, Sebastian Schwalbe

Posted

Oct 12, 2020

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Theoretical and Computational Chemistry

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Elif Ertekin, Joshua A. Schiller

Posted

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10.26434/chemrxiv.13070549.v1

Catalysis

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Oct 12, 2020

10.26434/chemrxiv.12866588.v2

Physical Chemistry

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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

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Inorganic Chemistry

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

Aslam Shaikh, Jose M Veleta, Jules Moutet, thomas Gianetti

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Physical Chemistry

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

TIRTHENDU SEN, Yingying Ma, Igor Polyakov, Bella Grigorenko, Alexander Nemukhin, Anna I. Krylov

Posted

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10.26434/chemrxiv.13077374.v1

Catalysis

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Tunable Eg Orbital Occupancy in Heusler Compounds for Oxygen Evolution Reaction

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Posted

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Materials Science

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Alvaro J Magdaleno, Michael Seitz, Michel Frising, Ana Herranz de la Cruz, Antonio I. Fernández-Domínguez, Ferry Prins

Posted

Oct 12, 2020

10.26434/chemrxiv.13073153.v1

Materials Chemistry

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Evidence for a Solid-Electrolyte Inductive Effect in Superionic Conductors

Sean Culver, Alex Squires, Nicolo Minafra, Callum Armstrong, Thorben Krauskopf, Felix Boecher, Cheng Li, Benjamin Morgan, Wolfgang Zeier

Posted

Oct 12, 2020

10.26434/chemrxiv.13075745.v1

Materials Science

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

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Posted

Oct 12, 2020

10.26434/chemrxiv.13073348.v1

Theoretical and Computational Chemistry

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

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Posted

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Organic Chemistry

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Posted

Oct 12, 2020

10.26434/chemrxiv.13076039.v1

Theoretical and Computational Chemistry

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

Qiyuan Zhao, Brett Savoie

Posted

Oct 12, 2020

10.26434/chemrxiv.13076087.v1

Biological and Medicinal Chemistry

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Estimating the Directional Flexibility of Proteins from Equilibrium Thermal Fluctuations

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Posted

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10.26434/chemrxiv.13076846.v1

Analytical Chemistry

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Posted

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Inorganic Chemistry

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Theoretical and Computational Chemistry

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

Sanad Alfadhel

Posted

Oct 13, 2020

10.26434/chemrxiv.13077395.v1

Earth, Space, and Environmental Chemistry

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

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Polymer Science

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Organometallic Chemistry

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Chemical Engineering and Industrial Chemistry

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Inorganic Chemistry

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

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Organic Chemistry

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Physical Chemistry

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Catalysis

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Earth, Space, and Environmental Chemistry

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Organic Chemistry

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Catalysis

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Physical Chemistry

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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Ring-Polymer Quantization of Photon Field in Polariton Chemistry

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Organic Chemistry

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Catalysis

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Organic Chemistry

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Physical Chemistry

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Agriculture and Food Chemistry

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Inorganic Chemistry

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Theoretical and Computational Chemistry

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Biological and Medicinal Chemistry

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Nanoscience

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Theoretical and Computational Chemistry

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Physical Chemistry

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Catalysis

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Posted

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10.26434/chemrxiv.13047710.v2

Earth, Space, and Environmental Chemistry

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Inorganic Chemistry

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Catalysis

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Polymer Science

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Organic Chemistry

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Theoretical and Computational Chemistry

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Organic Chemistry

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Analytical Chemistry

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Physical Chemistry

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Organic Chemistry

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Thomas De Dios Miguel, Nam Duc Vu, Marc Lemaire, Nicolas Duguet

Posted

Oct 15, 2020

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Physical Chemistry

Working Paper

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Theoretical and Computational Chemistry

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Physical Chemistry

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Inorganic Chemistry

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Agriculture and Food Chemistry

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Chemical Engineering and Industrial Chemistry

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

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Posted

Oct 15, 2020

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Biological and Medicinal Chemistry

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Oct 15, 2020

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Biological and Medicinal Chemistry

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

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Catalysis

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Catalysis

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Posted

Oct 16, 2020

10.26434/chemrxiv.12988364.v2

Biological and Medicinal Chemistry

Working Paper

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

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Posted

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Nanoscience

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Posted

Oct 16, 2020

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Analytical Chemistry

Working Paper

Sensing with Chirality Pure near Infrared Fluorescent Carbon Nanotubes

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Posted

Oct 16, 2020

10.26434/chemrxiv.13005320.v1

Biological and Medicinal Chemistry

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Posted

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Physical Chemistry

Working Paper

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Shiyue Yang, Graeme Day

Posted

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Organic Chemistry

Working Paper

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

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Materials Science

Working Paper

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Posted

Oct 16, 2020

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Biological and Medicinal Chemistry

Working Paper

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Yogesh Badhe, Rakesh Gupta, Beena Rai

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Polymer Science

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Posted

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Catalysis

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Materials Science

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Posted

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Analytical Chemistry

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Posted

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10.26434/chemrxiv.13067057.v1

Biological and Medicinal Chemistry

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

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Posted

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Theoretical and Computational Chemistry

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Theoretical and Computational Chemistry

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Posted

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Biological and Medicinal Chemistry

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Biological and Medicinal Chemistry

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naorem nihesh, Saikat Manna, Bradley Studnitzer, Jingjing Shen, Aaron Esser-Kahn

Posted

Oct 19, 2020

10.26434/chemrxiv.13105316.v1

Organic Chemistry

Working Paper

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

Agathe C. A. D’Hollander, Eugénie Romero, Kamsana Vijayakumar, Camille le Houérou, Pascal Retailleau, Robert H. Dodd, Bogdan I. Iorga, Kevin Cariou

Posted

Oct 19, 2020

10.26434/chemrxiv.13105571.v1

Materials Chemistry

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

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

Posted

Oct 19, 2020

10.26434/chemrxiv.13106615.v1

Theoretical and Computational Chemistry

Working Paper

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

Onur Çaylak, Björn Baumeier

Posted

Oct 19, 2020

10.26434/chemrxiv.13106813.v1

Theoretical and Computational Chemistry

Working Paper

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

Yongbeom Kwon, Juyong Lee

Posted

Oct 19, 2020

10.26434/chemrxiv.13106891.v1

Organometallic Chemistry

Working Paper

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

C. S. Praveen, A. P. Borosy, Christophe Copéret, Aleix Comas Vives

Posted

Oct 19, 2020

10.26434/chemrxiv.13106900.v1

Analytical Chemistry

Working Paper

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

Maciej Kawecki, Laetitia Bernard, Daniele Passerone, Rowena Crockett

Posted

Oct 19, 2020

10.26434/chemrxiv.13107236.v1

Biological and Medicinal Chemistry

Working Paper

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

Eleonora Elhalem, Ana Bellomo, Mariana Cooke, Antonella Scravaglieri, Larry V. Pearce, Megan Peach, Lucía Gandolfi-Donadío, Marcelo Kazanietz, Maria Julieta Comin

Posted

Oct 19, 2020

10.26434/chemrxiv.13107194.v1

Organic Chemistry

Working Paper

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

Mingjie Wei, Dacheng Liang, Xiaohui Cao, Luo Wenjun, Guojian Ma, Zeyuan Liu, Le Li

Posted

Oct 19, 2020

10.26434/chemrxiv.13107200.v1

Physical Chemistry

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

Justin Vang, Cheenou Her, Krish Krishnan

Posted

Oct 19, 2020

10.26434/chemrxiv.13107503.v1

Inorganic Chemistry

Working Paper

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

Adam Balvanz, Jiaxing Qu, Sviatoslav Baranets, Elif Ertekin, Prashun Gorai, Svilen Bobev

Posted

Oct 19, 2020

10.26434/chemrxiv.13107566.v1

Physical Chemistry

Working Paper

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

Xiao-Dan Hu, Taiqun Yang, Bingqian Shan, Bo Peng, Kun Zhang

Posted

Oct 19, 2020

10.26434/chemrxiv.13107548.v1

Polymer Science

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

Ruogu Tang, Wenfa Dong

Posted

Oct 19, 2020

10.26434/chemrxiv.9971285.v13

Energy

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

Maximilian Becker, David Reber, Abdessalem Aribia, Corsin Battaglia, Ruben-Simon Kühnel

Posted

Oct 19, 2020

10.26434/chemrxiv.13106807.v1

Inorganic Chemistry

Working Paper

A Bioinspired Molybdenum Catalyst for Aqueous Perchlorate Reduction

Changxu Ren, peng yang, Jiaonan Sun, Eric Bi, Jacob Palmer, Mengqiang Zhu, Yiying Wu, Jinyong Liu

Posted

Oct 19, 2020

10.26434/chemrxiv.13107743.v1

Organometallic Chemistry

Working Paper

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

Allyssa A. Massie, Claudia Schremmer, Isabelle Rüter, Sebastian Dechert, Inke Siewert, Franc Meyer

Posted

Oct 19, 2020

10.26434/chemrxiv.13107959.v1

Physical Chemistry

Working Paper

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

Stefano Toso, Dmitry Baranov, Davide Altamura, Francesco Scattarella, Jakob Dahl, Xingzhi Wang, Sergio Marras, Paul Alivisatos, Andrej Singer, Cinzia Giannini, Liberato Manna

Posted

Oct 19, 2020

10.26434/chemrxiv.13103507.v1

Biological and Medicinal Chemistry

Working Paper

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

Manesh Joshi, Anupam Sawant, Sudha Rajamani

Posted

Oct 19, 2020

10.26434/chemrxiv.13089353.v1

Catalysis

Working Paper

Enantioselective Coupling of Nitroesters and Alkynes

Ryan Davison, Patrick Parker, Xintong Hou, Crystal Chung, Sara Augustine, Vy M. Dong

Posted

Oct 19, 2020

10.26434/chemrxiv.13108382.v1

Physical Chemistry

Working Paper

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

Hadi Fares, Alexander Marras, Jeffrey Ting, Matthew Tirrell, Christine Keating

Posted

Oct 20, 2020

10.26434/chemrxiv.12278318.v2

Inorganic Chemistry

Working Paper

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

Lingxiang Lu, Juno Siu, Yihuan Lai, Song Lin

Posted

Oct 20, 2020

10.26434/chemrxiv.13093589.v3

Biological and Medicinal Chemistry

Working Paper

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

Jonathan Gropp, Mark Iron, Itay Halevy

Posted

Oct 20, 2020

10.26434/chemrxiv.12906035.v3

Inorganic Chemistry

Working Paper

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

Rishu Khurana, Sameer Gupta, Md. Ehesan Ali

Posted

Oct 20, 2020

10.26434/chemrxiv.13110212.v1

Organic Chemistry

Working Paper

Nucleophilic Attack on Nitrogen in Tetrazines by Silyl-Enol Ethers

Simon Schnell, Mauro Schilling, Jan Sklyaruk, Anthony Linden, Sandra Luber, Karl Gademann

Posted

Oct 20, 2020

10.26434/chemrxiv.13110533.v1

Organic Chemistry

Working Paper

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

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

Posted

Oct 20, 2020

10.26434/chemrxiv.13013291.v2

Biological and Medicinal Chemistry

Working Paper

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

Chihiro Inoue, Yoshitaka Abe, Nobutaka Fujieda

Posted

Oct 20, 2020

10.26434/chemrxiv.13110602.v1

Catalysis

Working Paper

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

Duanyang Kong, Maxime Munch, Qiqige Qiqige, Christopher Cooze, Benjamin Rotstein, Rylan Lundgren

Posted

Oct 20, 2020

10.26434/chemrxiv.13111505.v1

Organometallic Chemistry

Working Paper

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

Jenny Hu, Quinton J. Bruch, Alexander Miller

Posted

Oct 20, 2020

10.26434/chemrxiv.13114019.v1

Catalysis

Working Paper

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

Tao Yang, Yi Jiang, Yixin Luo, Yu Lan, Ming Joo Koh

Posted

Oct 20, 2020

10.26434/chemrxiv.13114625.v1

Chemical Engineering and Industrial Chemistry

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

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Posted

Oct 20, 2020

10.26434/chemrxiv.13116005.v1

Biological and Medicinal Chemistry

Working Paper

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

Huda Usman, Shanna-Leigh Davidson, Nithil H. Manimaran, Jenna T. Nguyen, Aïssatou Bah, Rishabh Seth, Eric Beckman, Tagbo Niepa

Posted

Oct 20, 2020

10.26434/chemrxiv.13114583.v1

Analytical Chemistry

Working Paper

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

Yanyan Zhang, Jilin Tang, Zhigang Ni, Yao Zhao, Feifei Jia, Qun Luo, Lanqun Mao, Zihua Zhu, Fuyi Wang

Posted

Oct 20, 2020

10.26434/chemrxiv.13117655.v1

Earth, Space, and Environmental Chemistry

Working Paper

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

Radhia Msaadi, Wafa Sassi, Jean-Yves Hihn, Salah Ammar, Mohamed Chehimi

Posted

Oct 20, 2020

10.26434/chemrxiv.13117691.v1

Energy

Working Paper

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

Christian Prehal, Aleksej Samojlov, Manfred Nachtnebel, Manfred Kriechbaum, Heinz Amenitsch, Stefan Freunberger

Posted

Oct 20, 2020

10.26434/chemrxiv.11447775.v3

Materials Science

Working Paper

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

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Posted

Oct 21, 2020

10.26434/chemrxiv.13118075.v1

Theoretical and Computational Chemistry

Working Paper

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

Maria Antonela Zigolo, Matías Rivero Goytia, Hugo Ramiro Poma, Verónica Rajal, Veronica Patricia Irazusta

Posted

Oct 21, 2020

10.26434/chemrxiv.13118117.v1

Biological and Medicinal Chemistry

Working Paper

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

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

Posted

Oct 21, 2020

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Chemical Education

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Redesigning a “Writing for Chemists” Course Using Specifications Grading

Stephen Mang, Kate J. McKnelly, Michael Morris

Posted

Oct 21, 2020

10.26434/chemrxiv.13110710.v1

Biological and Medicinal Chemistry

Working Paper

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

Son Tung Ngo, Hung Minh Nguyen, Le Thi Thuy Huong, Pham Minh Quan, Vi Khanh Truong, Nguyen Thanh Tung, Van Vu

Posted

Oct 21, 2020

10.26434/chemrxiv.12771068.v2

Theoretical and Computational Chemistry

Working Paper

Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

Alain C. Vaucher, Philippe Schwaller, Joppe Geluykens, Vishnu H Nair, Anna Iuliano, Teodoro Laino

Posted

Oct 21, 2020

10.26434/chemrxiv.13118423.v1

Inorganic Chemistry

Working Paper

Electronic Structure Modulation in Cationic Boron Formazanate Complexes

Ryan Maar, Benjamin D. Katzman, Paul D. Boyle, Viktor N. Staroverov, Joe Gilroy

Posted

Oct 21, 2020

10.26434/chemrxiv.13118300.v1

Organic Chemistry

Working Paper

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

Alexander Harmata, Madison Sowden, Corey Stephenson

Posted

Oct 21, 2020

10.26434/chemrxiv.13118528.v1

Energy

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

Tzu-Yang Huang, Matthew Crafton, Yuan Yue, Wei Tong, Bryan D. McCloskey

Posted

Oct 21, 2020

10.26434/chemrxiv.13118642.v1

Organic Chemistry

Working Paper

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Yang Yang, Jian Liu, JIWOONG LEE

Posted

Oct 21, 2020

10.26434/chemrxiv.13119296.v1

Organic Chemistry

Working Paper

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

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

Posted

Oct 21, 2020

10.26434/chemrxiv.13120283.v1

Physical Chemistry

Working Paper

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

Daniel Schlesinger, Samuel J. Lowe, Tinja Olenius, Xiangrui Kong, Jan B. C. Pettersson, Ilona Riipinen

Posted

Oct 21, 2020

10.26434/chemrxiv.13121945.v1

Theoretical and Computational Chemistry

Working Paper

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

Vivek Sundaram, Alexey V. Lyulin, Björn Baumeier

Posted

Oct 22, 2020

10.26434/chemrxiv.12705695.v2

Analytical Chemistry

Working Paper

Impedimetric Characterization of Bioelectronic Nano-Antennae

Andie Robinson, Akhil Jain, Ruman Rahman, Sidahmed Abayzeed, Richard Hague, Frankie Rawson

Posted

Oct 22, 2020

10.26434/chemrxiv.12601883.v3

Catalysis

Working Paper

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

Marius D. R. Lutz, Valentina C. M. Gasser, Bill Morandi

Posted

Oct 22, 2020

10.26434/chemrxiv.13122830.v1

Biological and Medicinal Chemistry

Working Paper

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

Lirong Wang, Qing Wan, Rongyuan Zhang, Bo Situ, Kaiyuan Ni, Jinhao Gao, Zhiming Wang, Anjun Qin, Ben Zhong Tang

Posted

Oct 22, 2020

10.26434/chemrxiv.13123034.v1

Earth, Space, and Environmental Chemistry

Working Paper

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

Murali Gopal Muraleedharan, Hassnain Asgar, Seung Ho Hahn, Nabankur Dasgupta, Greeshma Gadikota, Adri C.T. van Duin

Posted

Oct 22, 2020

10.26434/chemrxiv.13120301.v1

Inorganic Chemistry

Working Paper

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

John P. Carpenter, Charlie McTernan, Jake L. Greenfield, Roy Lavendomme, Tanya K. Ronson, Jonathan Nitschke

Posted

Oct 22, 2020

10.26434/chemrxiv.13123178.v1

Polymer Science

Working Paper

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

Ehsan Zamani, Hossein Yahyaei, Majid Zamani

Posted

Oct 22, 2020

10.26434/chemrxiv.13125338.v1

Nanoscience

Working Paper

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

Penghua Ying, Jin Zhang, Yao Du, Zheng Zhong

Posted

Oct 22, 2020

10.26434/chemrxiv.13125752.v1

Theoretical and Computational Chemistry

Working Paper

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

Anju Choorakottayil Pushkaran, Prajeesh Nath EN, Shantikumar V Nair, Rammanohar P, C Gopi Mohan

Posted

Oct 22, 2020

10.26434/chemrxiv.13127240.v1

Energy

Working Paper

A Cryogenic Milling Method to Fabricate Nanostructured Anodes

Qizhang Yan, Shu-Ting Ko, Yumin Zhao, Grace Whang, Andrew Dawson, Sarah H. Tolbert, Bruce S. dunn, Jian Luo

Posted

Oct 22, 2020

10.26434/chemrxiv.13128026.v1

Biological and Medicinal Chemistry

Working Paper

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

Sergei Gavryushov, Anton Bashilov, Konstantin Cherashev-Tumanov, Nikolay Kuzmich, Tatyana Burykina, Boris Izotov

Posted

Oct 22, 2020

10.26434/chemrxiv.13128836.v1

Theoretical and Computational Chemistry

Working Paper

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

Yusuf A. Theibich, Stephan P. A. Sauer, Erik Hedegård, Leila Lo Leggio

Posted

Oct 22, 2020

10.26434/chemrxiv.13120139.v2

Inorganic Chemistry

Working Paper

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

Le Fang, Rachel Crespo Otero, Christopher Jones, Mike Watkinson

Posted

Oct 23, 2020

10.26434/chemrxiv.13129640.v1

Catalysis

Working Paper

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

Juan J. Moreno, Shelby L. Hooe, Charles Machan

Posted

Oct 23, 2020

10.26434/chemrxiv.12363356.v2

Theoretical and Computational Chemistry

Working Paper

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

Tim Gould

Posted

Oct 23, 2020

10.26434/chemrxiv.12382595.v3

Inorganic Chemistry

Working Paper

Guest Encapsulation Within Surface-Adsorbed Self-Assembled Cages

Hugh Ryan, Cally Haynes, Alyssa Smith, Angela Grommet, Jonathan Nitschke

Posted

Oct 23, 2020

10.26434/chemrxiv.12117483.v2

Materials Science

Working Paper

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

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

Posted

Oct 23, 2020

10.26434/chemrxiv.13129709.v1

Physical Chemistry

Working Paper

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

Inga Ulusoy, Johana A. Gomez, Oriol Vendrell

Posted

Oct 23, 2020

10.26434/chemrxiv.13130228.v1

Theoretical and Computational Chemistry

Working Paper

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

Ernest Awoonor-Williams, Christopher Rowley

Posted

Oct 23, 2020

10.26434/chemrxiv.13132814.v1

Analytical Chemistry

Working Paper

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

Billal Zayat, Pratyusha Das, Barry C. Thompson, Sri Narayan

Posted

Oct 23, 2020

10.26434/chemrxiv.13133291.v1

Theoretical and Computational Chemistry

Working Paper

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

Timur Gimadiev, Ramil Nugmanov, Dinar Batyrshin, Timur Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexandre Varnek

Posted

Oct 23, 2020

10.26434/chemrxiv.13133465.v1

Energy

Working Paper

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

Grace Whang, Qizhang Yan, Da Li, Ziyang Wei, Danielle M. Butts, Philippe Sautet, Jian Luo, Bruce S. dunn

Posted

Oct 23, 2020

10.26434/chemrxiv.13130234.v1

Biological and Medicinal Chemistry

Working Paper

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

Katrina Madden, Peter M.T. Todd, Kouji Urata, Angela Russell, Kylie Vincent, Holly Reeve

Posted

Oct 23, 2020

10.26434/chemrxiv.13134767.v1

Theoretical and Computational Chemistry

Working Paper

Assessing Methods and Obstacles in Chemical Space Exploration

Shawn Reeves, Benjamin DiFrancesco, Vijay Shahani, Stephen S. MacKinnon, Andreas Windemuth, Andrew E. Brereton

Posted

Oct 23, 2020

10.26434/chemrxiv.12761840.v3

Biological and Medicinal Chemistry

Working Paper

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

David Roura Padrosa, Valentina Marchini, Francesca Paradisi

Posted

Oct 23, 2020

10.26434/chemrxiv.13110389.v1

Analytical Chemistry

Working Paper

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

Andrew Harvie, John de Mello

Posted

Oct 23, 2020

10.26434/chemrxiv.13117943.v1

Organic Chemistry

Working Paper

A Predictive Model for Additions to N-Alkyl Pyridiniums

Brian Knight, Zachary Tolchin, Joel Smith

Posted

Oct 23, 2020

10.26434/chemrxiv.13132961.v1

Analytical Chemistry

Working Paper

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

Laura Sola, Dario Brambilla, Alessandro Mussida, Roberto Consonni, Francesco Damin, Marina Cretich, Alessandro Gori, Marcella Chiari

Posted

Oct 27, 2020

10.26434/chemrxiv.13135769.v1

Catalysis

Working Paper

Visible Light-Mediated Oxidative Debenzylation

Cristian Cavedon, Eric T. Sletten, Amiera Madani, Olaf Niemeyer, Peter H. Seeberger, Bartholomäus Pieber

Posted

Oct 27, 2020

10.26434/chemrxiv.13135814.v1

Energy

Working Paper

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

Baltej Singh Gill, Ziliang Wang, Sunkyu Park, Gopalakrishnan Sai Gautam, Jean-Nöel Chotard, Laurence Croguennec, Dany Carlier, Anthony K. Cheetham, Christian Masquelier, Pieremanuele Canepa

Posted

Oct 27, 2020

10.26434/chemrxiv.13135811.v1

Energy

Working Paper

Electrochemical Oxidative Fluorination of an Oxide Perovskite

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

Posted

Oct 27, 2020

10.26434/chemrxiv.13120232.v1

Inorganic Chemistry

Working Paper

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

David Lacy, Parami Gunasekera, Preshit Abhyankar, Samantha N. Macmillan

Posted

Oct 27, 2020

10.26434/chemrxiv.13011617.v2

Nanoscience

Working Paper

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

Morteza Javadi, Van A. Ortega, Alyxandra Thiessen, Maryam Aghajamali, Muhammad Amirul Islam, Jenna M. Drummond, Greg G. Goss, Jonathan G.C. Veinot

Posted

Oct 27, 2020

10.26434/chemrxiv.13138427.v1

Physical Chemistry

Working Paper

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

Qunfei Zhou, Zhen-Fei Liu, Tobin J. Marks, Pierre Darancet

Posted

Oct 27, 2020

10.26434/chemrxiv.13135676.v1

Theoretical and Computational Chemistry

Working Paper

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

Ling Wang, Chengyun Zhang, Renren Bai, Jianjun Li, Hongliang Duan

Posted

Oct 27, 2020

10.26434/chemrxiv.13138775.v1

Inorganic Chemistry

Working Paper

Solvent Induced Enantioselectivity Reversal in a Chiral Metal Organic Framework

Benjamin Slater, Matthew Hill, Bradley P. Ladewig

Posted

Oct 27, 2020

10.26434/chemrxiv.13138997.v1

Inorganic Chemistry

Working Paper

Electroreductive Olefin-Ketone Coupling

Pengfei Hu, Byron Peters, Christian A. Malapit, Julien Vantourout, Pan Wang, Jinjun Li, Lucas Mele, Pierre-Georges Echeverria, Shelley D. Minteer, Phil Baran

Posted

Oct 27, 2020

10.26434/chemrxiv.13139510.v1

Materials Chemistry

Working Paper

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

Nadia Intan, Jim Pfaendtner

Posted

Oct 27, 2020

10.26434/chemrxiv.13139585.v1

Organic Chemistry

Working Paper

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

Shangze Wu, Jonas Zurauskas, Michal Domanski, Patrick Hitzfeld, Valeria Butera, Daniel Scott, Julia Rehbein, Ajeet Kumar, Erling Thyrhaug, Jürgen Hauer, Joshua Barham

Posted

Oct 27, 2020

10.26434/chemrxiv.13140053.v1

Nanoscience

Working Paper

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

Sebastian Theiss, Michael Voggel, Henning Kuper, Martin Hoermann, Ulrich Krings, Peter Baum, Jörg August Becker, Valentin Wittmann, Sebastian Polarz

Posted

Oct 27, 2020

10.26434/chemrxiv.13139846.v1

Materials Science

Working Paper

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

Yeling Ning, Junfang Yang, Han Si, Haozhong Wu, Anjun Qin, Xiaoyan Zheng, Ben Zhong Tang

Posted

Oct 27, 2020

10.26434/chemrxiv.13140038.v1

Inorganic Chemistry

Working Paper

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

Nicolo Minafra, Katharina Hogrefe, Federico Barbon, Bianca Helm, Cheng Li, Martin Wilkening, Wolfgang Zeier

Posted

Oct 27, 2020

10.26434/chemrxiv.13140251.v1

Theoretical and Computational Chemistry

Working Paper

Hydrophobic Biomimetic Nanoparticles drives Size-dependent Remodelling in Asymmetric Bilayers

Sang Noh, Rebecca Notman

Posted

Oct 27, 2020

10.26434/chemrxiv.11952222.v3

Polymer Science

Working Paper

Preparation and Characterization of Modified Polycarbonate/ABS Blends

Wenfa Dong, Ruogu Tang, Dingfang Chen

Posted

Oct 27, 2020

10.26434/chemrxiv.12746645.v3

Catalysis

Working Paper

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

Ebru Aksanoglu, Yee Hwee Lim, Richard Bryce

Posted

Oct 28, 2020

10.26434/chemrxiv.13140428.v1

Catalysis

Working Paper

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

Ikbal Bahar Laskar, Tuhin Deshmukhya, Aayushi Biswas, Bappi Paul, Bishwajit Changmai, Rajat Gupta, Sushovan Chatterjee, Samuel Lalthazuala Rokhum

Posted

Oct 28, 2020

10.26434/chemrxiv.13143302.v1

Physical Chemistry

Working Paper

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

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

Posted

Oct 28, 2020

10.26434/chemrxiv.13141352.v1

Physical Chemistry

Working Paper

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

Samuel C. Gill, David Mobley

Posted

Oct 28, 2020

10.26434/chemrxiv.12670676.v2

Theoretical and Computational Chemistry

Working Paper

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

Eleonora Luppi, Emanuele Coccia

Posted

Oct 28, 2020

10.26434/chemrxiv.13136090.v1

Theoretical and Computational Chemistry

Working Paper

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

Emanuele Coccia, Eleonora Luppi, Carlo Federico Pauletti

Posted

Oct 28, 2020

10.26434/chemrxiv.13138682.v1

Physical Chemistry

Working Paper

Mitigating Damage to Hybrid Perovskites Using Pulsed-Beam TEM

Elisah VandenBussche, Catherine Clark, Russell Holmes, David Flannigan

Posted

Oct 28, 2020

10.26434/chemrxiv.12756461.v2

Biological and Medicinal Chemistry

Working Paper

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

Deborah Shoemark, Charlotte Colenso, Christine Toelzer, Kapil Gupta, Richard Sessions, Andrew Davidson, Imre Berger, Christiane Schaffitzel, James Spencer, Adrian Mulholland

Posted

Oct 28, 2020

10.26434/chemrxiv.13143761.v1

Organic Chemistry

Working Paper

Catalytic Asymmetric and Stereodivergent Oligonucleotide Synthesis

Aaron L. Featherston, Yongseok Kwon, Matthew Pompeo, Oliver Engl, David K. Leahy, Scott Miller

Posted

Oct 28, 2020

10.26434/chemrxiv.13146248.v1

Inorganic Chemistry

Working Paper

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

Pia Vervoorts, Stefan Burger, Karina Hemmer, Gregor Kieslich

Posted

Oct 28, 2020

10.26434/chemrxiv.13146278.v1

Biological and Medicinal Chemistry

Working Paper

Chemical Diversification of Simple Synthetic Antibodies

Mariha Islam, Haixing P. Kehoe, Jacob B. Lissoos, Manjie Huang, Christopher E. Ghadban, Gregory I. Berumen, Hanan Z. Lane, James Van Deventer

Posted

Oct 28, 2020

10.26434/chemrxiv.13146638.v1

Organic Chemistry

Working Paper

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

Weronika Kras, Andrea Carletta, Riccardo Montis, Rachel Sullivan, Aurora J. Cruz-Cabeza

Posted

Oct 28, 2020

10.26434/chemrxiv.13138964.v1

Theoretical and Computational Chemistry

Working Paper

Quantitative Criterion for AIEgens

Junyi Gong, Jacky W. Y. Lam, Ben Zhong Tang

Posted

Oct 28, 2020

10.26434/chemrxiv.13146782.v1

Archive October 2020

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

Phosphate Ions Alter the Binding of Daptomycin to Living Cell Membranes

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

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

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

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

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

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

Twistable Dipolar Aryl Rings as Electric Field Actuated Conformational Molecular Switches

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

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

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

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

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

Cooperative Activation of Cellulose with Natural Calcium

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

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

Development of a Hematopoietic Prostaglandin D Synthase-Degradation Inducer

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms

Making Graphene-type Material via Polymerization of Porphyrin

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

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

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

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

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

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

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

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

SoluProt: Prediction of Soluble Protein Expression in Escherichia coli

Zeolitic Imidazolate Framework Antibody Conjugates in Bioanalytical Applications

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

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

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

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

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

Comment on “Boosted Molecular Mobility During Common Chemical Reactions"

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

α-Functionalization of Ketones via a Nitrogen Directed Oxidative Umpolung

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

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

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

Orbital Exchange Calculations: An Alternative View of the Chemical Bond

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

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

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

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

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

Dynamics of Lithium Insertion in Electrochromic Titanium Dioxide Nanocrystal Ensembles

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

Characterizing the Turbostratic Disorder in COF-5 with NMR Crystallography

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

ChemVox: Voice-Controlled Quantum Chemistry

Structures of Artificially Designed RNA Nanoarchitectures at Near-Atomic Resolution

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

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

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

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

Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

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

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

Sniffing Methanol in Hand Sanitizers

Reinterpreting π-Stacking

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

Ethanol Dosage in Hydro-Alcoholic Gels

Structural Properties of NdTiO2N and Its Application as Photoanode

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

A High-Yielding Synthesis of EIDD-2801 from Uridine

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

Method to Predict Reagents in Iridium-Based Photoredox Catalysis

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

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

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

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

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

Rerouting an Organocatalytic Reaction by Intercepting its Reactive Intermediates

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

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

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

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