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Theoretical and Computational Chemistry

Working Paper

Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

Colin Grambow, Lagnajit Pattanaik, William H. Green

Posted

Apr 01, 2020

10.26434/chemrxiv.11400240.v2

Inorganic Chemistry

Working Paper

Pyclen Based Ln(III) Complexes as Highly Luminescent Bioprobes for in Vitro and in Vivo 1P and 2P Bioimaging Applications

Nadège Hamon, Amandine Roux, Maryline Beyler, Jean-Christophe Mulatier, Chantal Andraud, Christophe Nguyen, Marie Maynadier, Nadir Bettache, Alain Duperray, Alexei Grichine, Sophie Brasselet, Magali Gary-Bobo, Olivier MAURY, Raphael Tripier

Posted

Apr 01, 2020

10.26434/chemrxiv.12047532.v1

Theoretical and Computational Chemistry

Working Paper

Solution chemistry effects on the solvation shell of metal ions

Xiangwen Wang, Dimitrios Toroz, Seonmyeong Kim, Simon Clegg, Gun-Sik Park, Devis Di Tommaso

Posted

Apr 01, 2020

10.26434/chemrxiv.12048738.v1

Biological and Medicinal Chemistry

Working Paper

In Silico Identification and Docking-Based Drug Repurposing Against the Main Protease of SARS-CoV-2, Causative Agent of COVID-19

Yogesh Kumar, Harvijay Singh

Posted

Apr 01, 2020

10.26434/chemrxiv.12049590.v1

Inorganic Chemistry

Working Paper

Isoreticular Linker Substitution in Conductive Metal–Organic Frameworks with Through-Space Transport Pathways

Lilia S. Xie, Sarah S. Park, Michał J. Chmielewski, Hanyu Liu, Ruby A. Kharod, Luming Yang, Michael G. Campbell, Mircea Dinca

Posted

Apr 01, 2020

10.26434/chemrxiv.12049584.v1

Analytical Chemistry

Working Paper

A Microfluidic Sensing System with a Multichannel Surface Plasmon Resonance Chip: Damage-free Characterization of Cells by Pattern Recognition

Hiroka Sugai, Shunsuke Tomita, Sayaka Ishihara, Kyoko Yoshioka, Ryoji Kurita

Posted

Apr 01, 2020

10.26434/chemrxiv.12052422.v1

Organic Chemistry

Working Paper

Discovery and Biocatalytic Application of a PLP-Dependent Amino Acid γ-Substitution Enzyme that Catalyzes C-C Bond Formation

Mengbin Chen, Chun-Ting Liu, Yi Tang

Posted

Apr 01, 2020

10.26434/chemrxiv.12052410.v1

Physical Chemistry

Working Paper

Impact of Binding to the Multidrug Resistant Regulator Protein LmrR on the Photo-Physics and -Chemistry of Photosensitizers

Sara H Mejías, Gerard Roelfes, wesley browne

Posted

Apr 01, 2020

10.26434/chemrxiv.12052443.v1

Catalysis

Working Paper

Small Crown-Ether Complexes as Molecular Models for Dihydrogen Adsorption in Undercoordinated Extraframework Cations in Zeolites

Toshiki Wulf, Thomas Heine

Posted

Apr 01, 2020

10.26434/chemrxiv.12052650.v1

Catalysis

Working Paper

Beta-PdBi2 Monolayer: Two-Dimensional Topological Metal with Superior Catalytic Activity for Carbon Dioxide Electroreduction to Formic Acid

Xiaorong Zhu, Yu Wang, Yu Jing, Thomas Heine, Yafei Li

Posted

Apr 01, 2020

10.26434/chemrxiv.12052677.v1

Organic Chemistry

Working Paper

Double Ring-Closing Approach for the Synthesis of 2,3,6,7-Substituted Anthracene Derivatives

Birgit Meindl, Katharina Pfennigbauer, Berthold Stöger, Martin Heeney, Florian Glöcklhofer

Posted

Apr 01, 2020

10.26434/chemrxiv.12052647.v1

Analytical Chemistry

Working Paper

Influence of VC and FEC Additives on Interphase Properties of Carbon in Li-Ion Cells Investigated by Combined EIS & EQCM-D

Paul Kitz, Matthew Lacey, Petr Novák, Erik Berg

Posted

Apr 01, 2020

10.26434/chemrxiv.12052803.v1

Inorganic Chemistry

Working Paper

Ligand Field-Actuated Non-Innocence of Acetylacetonate

Morten Gotthold Vinum, Laura Voigt, Steen Hansen, Colby Bell, Kensha Marie Clark, René Wugt Larsen, Kasper Pedersen

Posted

Apr 01, 2020

10.26434/chemrxiv.12052884.v1

Materials Science

Working Paper

Biodegradable Poly(ester) Urethane Acrylate Resins for Digital Light Processing: From Polymer Synthesis to 3D Printed Tissue Engineering Constructs

Matthew Baker, Rong Wang, Febriyani Damanik, Tobias Kuhnt, Hans Ippel, Piet Dijkstra, Tessa ten Cate, Aylvin Dias, Lorenzo Moroni

Posted

Apr 01, 2020

10.26434/chemrxiv.12053037.v1

Physical Chemistry

Working Paper

Copper-Graphene-TiO2 Hybrid Materials for Photocatalytically Assisted H2 Generation

David Maria Tobaldi, Kamila Koci, Miroslava Edelmannova, Luc Lajaunie, Bruno Figueiredo, José Calvino, Maria Paula Seabra, Joao Antonio Labrincha

Posted

Apr 01, 2020

10.26434/chemrxiv.12053076.v1

Organic Chemistry

Working Paper

An Asymmetric Mechanism in a Symmetric Molecular Machine

Florian Blanc, Marco Cecchini

Posted

Apr 01, 2020

10.26434/chemrxiv.12053247.v1

Biological and Medicinal Chemistry

Working Paper

PhotoAffinity Bits: A Photoaffinity-Based Fragment Screening Platform for Efficient Identification of Protein Ligands

Emma K. Grant, David J. Fallon, Michael M. Hann, Ken G. M. Fantom, Chad Quinn, Francesca Zappacosta, Roland S. Annan, Chun-wa Chung, Paul Bamborough, David P. Dixon, Peter Stacey, David House, Vipulkumar K. Patel, Nicholas C. O. Tomkinson, Jacob T. Bush

Posted

Apr 01, 2020

10.26434/chemrxiv.12053445.v1

Inorganic Chemistry

Working Paper

Palladium-Catalysed C–F Alumination of Fluorobenzenes: Mechanistic Diversity and Origin of Selectivity

Feriel Rekhroukh, Wenyi Chen, Ryan Brown, Andrew J. P. White, Mark Crimmin

Posted

Apr 01, 2020

10.26434/chemrxiv.12053601.v1

Organic Chemistry

Working Paper

Continuous and Scalable Synthesis of a Porous Organic Cage by Twin Screw Extrusion (TSE)

Benjamin Egleston, Michael C. Brand, Francesca Greenwell, Michael E. Briggs, Stuart L. James, Andrew I. Cooper, Deborah E. Crawford, Rebecca L. Greenaway

Posted

Apr 01, 2020

10.26434/chemrxiv.12053991.v1

Biological and Medicinal Chemistry

Working Paper

Suzuki–Miyaura cross-coupling for chemoproteomic applications

Jian Cao, Ernest Armenta, Lisa Boatner, Heta Desai, Neil Chan, Jose Castellon, Keriann Backus

Posted

Apr 01, 2020

10.26434/chemrxiv.12055218.v1

Theoretical and Computational Chemistry

Working Paper

Driving Torsion Scans with Wavefront Propagation

Yudong Qiu, Daniel Smith, Chaya Stern, Mudong Feng, Lee-Ping Wang

Posted

Apr 01, 2020

10.26434/chemrxiv.12044673.v1

Theoretical and Computational Chemistry

Working Paper

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

Paolo Raiteri, Alicia Schuitemaker, Julian Gale

Posted

Apr 02, 2020

10.26434/chemrxiv.11879805.v2

Theoretical and Computational Chemistry

Working Paper

Intramolecular Proton Transfer in the Isomerization of Hydroxyacetone: A Detailed Characterization Based on Reaction Force Analysis and the Bond Fragility Spectrum

Wallace Derricotte, Huiet Joseph

Posted

Apr 02, 2020

10.26434/chemrxiv.12049062.v2

Biological and Medicinal Chemistry

Working Paper

Identification of Compounds from Nigella Sativa as New Potential Inhibitors of 2019 Novel Coronasvirus (Covid-19): Molecular Docking Study.

Salim Bouchentouf, Noureddine Missoum

Posted

Apr 02, 2020

10.26434/chemrxiv.12055716.v1

Organic Chemistry

Working Paper

Synthetic Routes to Novel Fluorogenic Pyronins and Silicon Analogs with Far-Red Spectral Properties and Enhanced Aqueous Stability

Garance Dejouy, Kévin RENAULT, Ibai E. Valverde, Anthony ROMIEU

Posted

Apr 02, 2020

10.26434/chemrxiv.12055893.v1

Biological and Medicinal Chemistry

Working Paper

Targeted Protein Degradation via a Covalent Reversible Degrader Based on Bardoxolone

Bingqi Tong, Mai Luo, Yi Xie, Jessica Spradlin, John A. Tallarico, Jeffrey M. McKenna, Markus Schirle, Thomas J. Maimone, Daniel Nomura

Posted

Apr 02, 2020

10.26434/chemrxiv.12055935.v1

Inorganic Chemistry

Working Paper

Kinetic Versus Thermodynamic Metalation Enables Synthesis of Isostructural Homo- and Heterometallic Trinuclear Clusters

Sung-Min Hyun, Apoorva Upadhyay, Anuvab Das, Corey Burns, Siyoung Sung, Jeremy Beaty, Nattamai Bhuvanesh, Michael Nippe, David Powers

Posted

Apr 02, 2020

10.26434/chemrxiv.12056028.v1

Organic Chemistry

Working Paper

Synthesis of an Oxathiolane Drug Substance Intermediate Guided by Constraint Driven Innovation

Komirishetty Kashinath, David Snead, Justina Burns, Rodger W. Stringham, B. Frank Gupton, D. Tyler McQuade

Posted

Apr 02, 2020

10.26434/chemrxiv.12056127.v1

Organic Chemistry

Working Paper

A CONTINUOUS FLOW SULFURYL CHLORIDE BASED REACTION – SYNTHESIS OF A KEY INTERMEDIATE IN A NEW ROUTE TOWARD EMTRICITABINE AND LAMIVUDINE

Juliana de Souza, Mateo Berton, David Snead, D. Tyler McQuade

Posted

Apr 02, 2020

10.26434/chemrxiv.12056142.v1

Theoretical and Computational Chemistry

Working Paper

Machine-Learning Coupled Cluster Properties through a Density Tensor Representation

Benjamin Peyton, Connor Briggs, Ruhee D'Cunha, Johannes T. Margraf, Thomas Crawford

Posted

Apr 02, 2020

10.26434/chemrxiv.12056178.v1

Catalysis

Working Paper

Room temperature Palladium-Catalyzed C─H Functionalization of Benzothiazole with Iodo(Hetero)Arenes

Yuvraj Bhujbal, kamlesh vadagaonkar, santosh kori, Anant Kapdi

Posted

Apr 02, 2020

10.26434/chemrxiv.12055305.v1

Catalysis

Working Paper

Fe-Catalyzed Conjunctive Cross-Couplings of Unactivated Alkenes with Grignard Reagents

Lei Liu, Wes Lee, Cassandra R. Youshaw, Mingbin Yuan, Michael B. Geherty, Peter Y. Zavalij, Osvaldo Gutierrez

Posted

Apr 02, 2020

10.26434/chemrxiv.12049377.v2

Organic Chemistry

Working Paper

Two-Phase Synthesis of Taxol®

Yuzuru Kanda, Hugh Nakamura, Shigenobu Umemiya, Ravi Kumar Puthukanoori, Venkata Ramana Murthy Appala, Gopi Krishna Gaddamanugu, Bheema Rao Paraselli, Phil Baran

Posted

Apr 03, 2020

10.26434/chemrxiv.12061620.v1

Materials Science

Working Paper

Silicon incorporation in polymethine dyes

Monica Pengshung, Patrick Neal, Timothy Atallah, Junho Kwon, Justin Caram, Steven Lopez, Ellen Sletten

Posted

Apr 03, 2020

10.26434/chemrxiv.11320064.v2

Organic Chemistry

Working Paper

Ligand-Controlled Regiodivergent Palladium-Catalyzed Hydrogermylation of Ynamides

Vincent Debrauwer, Aneta Turlik, Lénaïc Rummler, Alessandro Prescimone, Nicolas Blanchard, Kendall N Houk, Vincent Bizet

Posted

Apr 03, 2020

10.26434/chemrxiv.12033831.v1

Physical Chemistry

Working Paper

Polyamorphism Mirrors Polymorphism in the Liquid–Liquid Transition of a Molecular Liquid

Finlay Walton, John Bolling, Andrew Farrell, Jamie MacEwen, Christopher Syme, Mario González Jiménez, Hans Martin Senn, Claire Wilson, Gianfelice Cinque, Klaas Wynne

Posted

Apr 03, 2020

10.26434/chemrxiv.9891491.v2

Materials Science

Working Paper

Nanocrystals of Lead Chalcohalides: A Series of Kinetically Trapped Metastable Nanostructures

Stefano Toso, Quinten A. Akkerman, Beatriz Martín-García, Mirko Prato, Juliette Zito, Ivan Infante, Zhiya Dang, Anna Moliterni, Cinzia Giannini, Eva Bladt, Ivan Lobato, Julien Ramade, Joka Buha, Sara Baals, Davide Spirito, Enrico Mugnaioli, mauro gemmi, Liberato Manna

Posted

Apr 03, 2020

10.26434/chemrxiv.12058437.v1

Analytical Chemistry

Working Paper

Systemic in Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server

Chi Xu, Zunhui Ke, Chuandong Liu, Zhihao Wang, Denghui Liu, Lei Zhang, Jingning Wang, Wenjun He, Zhimeng Xu, Yanqing Li, Yanan Yang, Zhaowei Huang, Panjing Lv, Xin Wang, Dali Han, Yan Li, Nan Qiao, Bing Liu

Posted

Apr 03, 2020

10.26434/chemrxiv.12058143.v1

Biological and Medicinal Chemistry

Working Paper

In Silico Analysis of Intermediate Hosts and Susceptible Animals of SARS-CoV-2

Canrong Wu, Mengzhu Zheng, Yueying Yang, Mingxue Li, Yang Liu, Peng Zhang, Yali Wang, Qiqi Wang, Yang Xu, Lixia Chen, Hua Li

Posted

Apr 03, 2020

10.26434/chemrxiv.12057996.v1

Biological and Medicinal Chemistry

Working Paper

Molecular Packaging of Biocatalysts Using a Robust Protein Cage

Nikola Lončar, Henriette J. Rozeboom, Linda E. Franken, Marc C. A. Stuart, Marco Fraaije

Posted

Apr 03, 2020

10.26434/chemrxiv.12063243.v1

Inorganic Chemistry

Working Paper

Chemical to Electrical Transduction using Fuel Cell Powered Organic Electrochemical Transistors

Siew Ting Melissa Tan, Alexander Giovannitti, Armantas Melianas, Maximilian Moser, Benjamin L. Cotts, Devan Singh, Iain McCulloch, Alberto Salleo

Posted

Apr 03, 2020

10.26434/chemrxiv.12071136.v1

Polymer Science

Working Paper

Incorporating Functionalized Cellulose to Increase the Toughness of Covalent Adaptable Networks

Jeremy Swartz, William Dichtel

Posted

Apr 03, 2020

10.26434/chemrxiv.12061152.v1

Biological and Medicinal Chemistry

Working Paper

Molecular Docking Reveals the Potential of Aliskiren, Dipyridamole, Mopidamol, Rosuvastatin, Rolitetracycline and Metamizole to Inhibit COVID-19 Virus Main Protease

Omar Aly

Posted

Apr 03, 2020

10.26434/chemrxiv.12061302.v1

Physical Chemistry

Working Paper

Thermoelasticity in Organic Semiconductors Determined with Terahertz Spectroscopy and Quantum Quasi-Harmonic Simulations

Peter A. Banks, Jefferson Maul, Mark T. Mancini, Adam C. Whalley, Alessandro Erba, Michael Ruggiero

Posted

Apr 03, 2020

10.26434/chemrxiv.12061377.v1

Polymer Science

Working Paper

Ultrafast Exciton Dynamics in Two Dimensional Covalent Organic Frameworks Reveals Size Dependence to Exciton Diffusion

Nathan C. Flanders, Matthew S. Kirschner, Pyosang Kim, Thomas Fauvell, Austin Evans, Waleed Helweh, Austin P. Spencer, Richard D. Schaller, William Dichtel, Lin X. Chen

Posted

Apr 03, 2020

10.26434/chemrxiv.12061200.v1

Biological and Medicinal Chemistry

Working Paper

T Cell Epitope-Based Vaccine Design for Pandemic Novel Coronavirus 2019-nCoV

Dr. Seema Mishra

Posted

Apr 03, 2020

10.26434/chemrxiv.12029523.v2

Theoretical and Computational Chemistry

Working Paper

2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions

Nitai Sylvetsky

Posted

Apr 03, 2020

10.26434/chemrxiv.12063153.v1

Materials Science

Working Paper

Nacre-like Alumina Composites Based on Heteroaggregation

Mariana Muñoz, Manuella Cerbelaud, Arnaud Videcoq, Hassan Saad, Alexandre Boulle, Sylvain Meille, Sylvain Deville, Fabrice Rossignol

Posted

Apr 03, 2020

10.26434/chemrxiv.12063183.v1

Organic Chemistry

Working Paper

Direct Synthesis of Unprotected 2-Azidoamines from Alkenes via an Iron-Catalyzed Difunctionalization Reaction

Szabolcs Makai, Eric Falk, Bill Morandi

Posted

Apr 03, 2020

10.26434/chemrxiv.12063411.v1

Materials Science

Working Paper

Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Properties and Molecular Nonlinearity

Zeyu Liu, Shugui Hua, Tian Lu, Ziqi Tian

Posted

Apr 03, 2020

10.26434/chemrxiv.12063261.v1

Biological and Medicinal Chemistry

Working Paper

Nanorobots Sense Local Physiochemical Heterogeneities of Tumor Matrisome

Debayan Dasgupta, Dharma Pally, Deepak K. Saini, Ramray Bhat, Ambarish Ghosh

Posted

Apr 03, 2020

10.26434/chemrxiv.12063420.v1

Biological and Medicinal Chemistry

Working Paper

Supramolecular Encapsulation of Small-Ultra Red Fluorescent Proteins in Virus-Like Nanoparticles for Non-Invasive In Vivo Imaging Agents

Fabian C. Herbert, Olivia Brohlin, Tyler Galbraith, Candace Benjamin, Cesar A. Reyes, Michael A. Luzuriaga, Arezoo Shahrivarkevishahi, Jeremiah J. Gassensmith

Posted

Apr 03, 2020

10.26434/chemrxiv.12067851.v1

Theoretical and Computational Chemistry

Working Paper

NMR-TS: De Novo Molecule Identification from NMR Spectra

Jinzhe Zhang, Kei Terayama, Masato Sumita, Kazuki Yoshizoe, Kengo Ito, Jun Kikuchi, Koji Tsuda

Posted

Apr 03, 2020

10.26434/chemrxiv.12057900.v1

Biological and Medicinal Chemistry

Working Paper

Increasing the Functional Group Diversity in Helical β-Peptoids: Achievement of Solvent- and pH-Dependent Folding

Isabelle Wellhöfer, Janina Beck, Karla Frydenvang, Stefan Bräse, Christian Adam Olsen

Posted

Apr 03, 2020

10.26434/chemrxiv.12044586.v1

Organic Chemistry

Working Paper

A Mild and Simple Method for Making MIDA Boronates

Aidan Kelly, Peng-Jui (Ruby) Chen, Jenna Klubnick, Daniel J. Blair, Martin D. Burke

Posted

Apr 03, 2020

10.26434/chemrxiv.12054036.v1

Theoretical and Computational Chemistry

Working Paper

Computational design of ACE2-based short peptide inhibitors of SARS-CoV-2

Yanxiao Han, Petr Kral

Posted

Apr 04, 2020

10.26434/chemrxiv.12061734.v1

Analytical Chemistry

Working Paper

Discovery of Aptamers Targeting Receptor-Binding Domain of the SARS-CoV-2 Spike Glycoprotein

Yanling Song, Jia Song, Xinyu Wei, Mengjiao Huang, Miao Sun, Lin Zhu, Bingqian Lin, Haicong Shen, Zhi Zhu, Chaoyong Yang

Posted

Apr 04, 2020

10.26434/chemrxiv.12053535.v2

Physical Chemistry

Working Paper

Photo-Electrochemical Properties of CuO–TiO2 Heterojunctions for Glucose Sensing

David Maria Tobaldi, Claudia Espro, salvarore gianluca leonardi, Luc Lajaunie, Maria Paula Seabra, José Calvino, Silvia Marini, Joao Antonio Labrincha, giovanni neri

Posted

Apr 06, 2020

10.26434/chemrxiv.12068307.v1

Inorganic Chemistry

Working Paper

[(MeCN)Ni(CF3)3]1– and [Ni(CF3)4]2– : Foundations Towards the Development of Trifluoromethylations at Unsupported Nickel

Scott T. Shreiber, Ida M. DiMucci, Mikhail Khrizanforov, Charles J. Titus, Dennis Nordlund, Yulia B. Dudkina, Roger E. Cramer, Yulia Budnikova, Kyle M. Lancaster, David Vicic

Posted

Apr 06, 2020

10.26434/chemrxiv.12071673.v1

Biological and Medicinal Chemistry

Working Paper

PolypharmDB, a Deep Learning-Based Resource, Quickly Identifies Repurposed Drug Candidates for COVID-19

Dar'ya S. Redka, Stephen S. MacKinnon, Melissa Landon, Andreas Windemuth, Naheed Kurji, Vijay Shahani

Posted

Apr 06, 2020

10.26434/chemrxiv.12071271.v1

Biological and Medicinal Chemistry

Working Paper

Evaluation of Flavonoids as 2019-nCoV Cell Entry Inhibitor Through Molecular Docking and Pharmacological Analysis

Deep Bhowmik, Rajat Nandi, Diwakar Kumar

Posted

Apr 06, 2020

10.26434/chemrxiv.12071508.v1

Biological and Medicinal Chemistry

Working Paper

Blood Retention and Antigenicity of Polycarboxybetaine-Modified Liposomes

Taka-aki Ryujin, Taro Shimizu, Ryo Miyahara, Rena Shimazui, Takuma Yoshikawa, Akihiro Kishimura, Takeshi Mori, Tatsuhiro Ishida, Yoshiki Katayama

Posted

Apr 06, 2020

10.26434/chemrxiv.12072168.v1

Theoretical and Computational Chemistry

Working Paper

London Dispersion Governs the Interaction Mechanism of Small Polar and Non-Polar Molecules in Metal-Organic Frameworks

Patrick Melix, Thomas Heine

Posted

Apr 06, 2020

10.26434/chemrxiv.12033804.v2

Organic Chemistry

Working Paper

Expedient Method for Direct Mono-amidation of Phosphonic and Phosphoric Acids

Victoria Yan, Cong-Dat Pham, Florian Muller

Posted

Apr 06, 2020

10.26434/chemrxiv.12073131.v1

Biological and Medicinal Chemistry

Working Paper

Posttranscriptional Site-Directed Spin Labeling of Large RNAs with an Unnatural Base Pair System Under Non-Denaturing Conditions

Yan Wang, Venkatesan Kathiresan, Yaoyi Chen, Yanping Hu, Wei Jiang, Guangcan Bai, Guoquan Liu, Peter Z. Qin, Xianyang Fang

Posted

Apr 06, 2020

10.26434/chemrxiv.12058914.v1

Organic Chemistry

Working Paper

Synthesis and Spectral Properties of 6'-Triazolyl-Dihydroxanthene-Hemicyanine Fused Near-Infrared Dyes

Gu Lingyue, Kévin RENAULT, Anthony ROMIEU, Jean-Alexandre RICHARD, Rajavel Srinivasan

Posted

Apr 06, 2020

10.26434/chemrxiv.12078138.v1

Inorganic Chemistry

Working Paper

Activation and Functionalization of C–C σ-Bonds of Alkylidene Cyclopropanes at Main Group Centers

Mark Crimmin, Richard Y Kong

Posted

Apr 06, 2020

10.26434/chemrxiv.12034296.v2

Inorganic Chemistry

Working Paper

The influence of water in the synthesis of Zr-based metal-organic framework UiO-66: isolation and reactivity of the new species [ZrCl(OH)2(DMF)2]Cl

Marco Taddei, Jeroen A. van Bokhoven, Marco Ranocchiari

Posted

Apr 06, 2020

10.26434/chemrxiv.11382165.v2

Physical Chemistry

Working Paper

General Cluster Sorption Isotherm

Christoph Buttersack

Posted

Apr 06, 2020

10.26434/chemrxiv.12073869.v1

Biological and Medicinal Chemistry

Working Paper

Probing the 14-3-3 Isoform-Specificity Profile of Interactions Stabilized by Fusicoccin A

James Frederich, Ananya Sengupta, Josue Liriano, Ewa A. Bienkiewicz, Brian G. Miller

Posted

Apr 06, 2020

10.26434/chemrxiv.12052869.v2

Theoretical and Computational Chemistry

Working Paper

General Screening of Surface Alloys for Catalysis

Matthew Montemore, Chukwudi F. Nwaokorie, Gbolade O. Kayode

Posted

Apr 06, 2020

10.26434/chemrxiv.11704920.v3

Inorganic Chemistry

Working Paper

Dinuclear Complexes of Flexidentate Pyridine-Substituted Formazanate Ligands

Ge Mu, Thomas Teets

Posted

Apr 06, 2020

10.26434/chemrxiv.12077586.v1

Theoretical and Computational Chemistry

Working Paper

On the Basis Set Selection for Calculations of Core-Level States: Different Strategies to Balance Cost and Accuracy

Ronit Sarangi, Marta L. Vidal, Sonia Coriani, Anna Krylov

Posted

Apr 06, 2020

10.26434/chemrxiv.12079587.v1

Catalysis

Working Paper

Catalyst Deactivation Processes During 1-Hexene Polymerization

Anuj Joshi, Harmen S. Zijlstra, Scott Collins, J Scott McIndoe

Posted

Apr 06, 2020

10.26434/chemrxiv.12081768.v1

Earth, Space, and Environmental Chemistry

Working Paper

Factorial Design of Experiments for Optimization of Photocatalytic Degradation of Tartrazine by Zinc Oxide (ZnO) Nanorods with Different Aspect Ratios

Andrew Skinner, Anthony DiBernardo, Arvid Masud, Nirupam Aich, Alexandre Pinto

Posted

Apr 06, 2020

10.26434/chemrxiv.12083202.v1

Biological and Medicinal Chemistry

Working Paper

A NOVEL COMPUTATIONALLY DESIGNED DRUG TO TREAT THE COVID -19 PANDEMIC

Chikoo Cherian

Posted

Apr 06, 2020

10.26434/chemrxiv.12056154.v2

Theoretical and Computational Chemistry

Working Paper

Discovery of New Hydroxyethylamine Analogs Against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation and Structure-Activity Relationship Studies

Sumit Kumar, Prem Prakash Sharma, Uma Shankar, Dhruv Kumar, Sanjeev K Joshi, Lindomar Pena, Ravi Durvasula, Amit Kumar, Prakasha Kempaiah, Poonam ., Brijesh Rathi

Posted

Apr 06, 2020

10.26434/chemrxiv.12083004.v1

Theoretical and Computational Chemistry

Working Paper

Natural Product Compounds in Alpinia officinarum and Ginger are Potent SARS-CoV-2 Papain-like Protease Inhibitors

Dibakar Goswami, Mukesh Kumar, Sunil K. Ghosh, Amit Das

Posted

Apr 06, 2020

10.26434/chemrxiv.12071997.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Contribution to the Improvement of an Oral Formulation of Niclosamide, an Antihelmintic Drug Candidate for Repurposing in SARS-CoV-2 and Other Viruses

Eduardo José Barbosa, Mariana Ribeiro Gubitoso, Nádia Araci Bou-Chacra, Stephen R. Byrn, Flavio M. S. Carvalho, Gabriel Lima Barros de Araujo

Posted

Apr 06, 2020

10.26434/chemrxiv.12056187.v1

Catalysis

Working Paper

Enhancing a De Novo Enzyme Activity by Computationally-Focused, Ultra-Low-Throughput Sequence Screening

Valeria A. Risso, Adrian Romero-Rivera, Luis I. Gutierrez-Rus, Mariano Ortega-Muñoz, Francisco Santoyo-Gonzalez, José A. Gavira, Jose Manuel Sanchez Ruiz, Shina Caroline Lynn Kamerlin

Posted

Apr 06, 2020

10.26434/chemrxiv.11749854.v2

Materials Science

Working Paper

Non-Proteinaceous Complexes III and IV Mimicking Electron Transfer in the Mitochondrial Respiratory Chain

Iago Modenez, Lucyano Macedo, Antonio F. A. A. Melo, Andressa R. Pereira, Osvaldo Novais Oliveira Junior, Frank Crespilho

Posted

Apr 06, 2020

10.26434/chemrxiv.12084006.v1

Theoretical and Computational Chemistry

Working Paper

Elucidating Biophysical Basis of Binding of Inhibitors to SARS-CoV-2 Main Protease by Using Molecular Dynamics Simulations and Free Energy Calculations

Md Fulbabu Sk, Rajarshi Roy, Nisha Amarnath Jonniya, Sayan Poddar, Parimal Kar

Posted

Apr 06, 2020

10.26434/chemrxiv.12084207.v1

Theoretical and Computational Chemistry

Working Paper

Compilation of Potential Protein Targets for SARS-CoV-2: Preparation of Homology Model and Active Site Determination for Future Rational Antiviral Design

Sourav Pal, Dr. Arindam Talukdar

Posted

Apr 06, 2020

10.26434/chemrxiv.12084468.v1

Catalysis

Working Paper

Kinetic Study of Disulfonimide Catalyzed Cyanosilylation of Aldehyde Using a Method of Progress Rates

Zhipeng Zhang, Martin Klussmann, Benjamin List

Posted

Apr 06, 2020

10.26434/chemrxiv.12084768.v1

Biological and Medicinal Chemistry

Working Paper

Controlling Intramolecular Interactions in the Design of Selective, High-Affinity, Ligands for the CREBBP Bromodomain

Michael Brand, James Clayton, Mustafa Moroglu, Matthias Schiedel, Sarah Picaud, Joseph Bluck, Anna Skwarska, Anthony Chan, Corentine Laurin, Amy Scorah, Larissa See, Timothy Rooney, Oleg Fedorov, Gabriella Perell, Prakriti Kalra, Wilian Cortopassi, Kirsten Christensen, Richard Cooper, Robert Paton, William Pomerantz, Philip Biggin, Ester M. Hammond, Panagis Filippakopoulos, Stuart Conway

Posted

Apr 06, 2020

10.26434/chemrxiv.12081999.v1

Materials Science

Working Paper

Reaction Mechanism of the Metal Precursor Pulse in Plasma-Enhanced Atomic Layer Deposition of Cobalt and the Role of Surface Facet

Ji Liu, hongliang lu, david wei zhang, Michael Nolan

Posted

Apr 07, 2020

10.26434/chemrxiv.11396904.v2

Catalysis

Working Paper

Stereoselective Synthesis of Unnatural α-Amino Acids through Photoredox Catalysis

Andrey Shatskiy, Anton Axelsson, Björn Blomkvist, Jian-Quan Liu, Peter Dinér, Markus Kärkäs

Posted

Apr 07, 2020

10.26434/chemrxiv.12084672.v1

Physical Chemistry

Working Paper

Anions Enhance Rare Earth Adsorption at Negatively Charged Surfaces

Srikanth Nayak, Kaitlin Lovering, Wei Bu, Ahmet Uysal

Posted

Apr 07, 2020

10.26434/chemrxiv.12085062.v1

Catalysis

Working Paper

Natural Heterogeneous Catalysis with Immobilised Oxidase Biocatalysts

Ashley P. Mattey, Jack J. sangster, Christopher Baldwin, Jeremy I. Ramsden, William R. Birmingham, Rachel S. Heath, antonio angelastro, Nicholas J. Turner, Sebastian Cosgrove, Sabine Flitsch

Posted

Apr 07, 2020

10.26434/chemrxiv.12085791.v1

Organic Chemistry

Working Paper

Photocatalytic N-Heteroarylation of Aldehydes via Formyl C‒ H Activation

Hiromu Fuse, Harunobu Mitsunuma, Motomu Kanai

Posted

Apr 07, 2020

10.26434/chemrxiv.12085875.v1

Catalysis

Working Paper

Pushing the Limits of Precious Metal Atom Economy for Three-Way-Catalysts (TWC): Thermally Stable and Highly Active Single Rh Atom Catalysts (Rh1/ceria) Under Both Dry and Industrially Relevant Conditions for NO Abatement

Konstantin Khivantsev, Carlos Garcia Vargas, Jinshu Tian, Libor Kovarik, Nicholas R. Jaegers, János Szanyi, Yong Wang

Posted

Apr 07, 2020

10.26434/chemrxiv.12086004.v1

Theoretical and Computational Chemistry

Working Paper

Interaction of Hydrogen with Actinide Dioxide (011) Surfaces

James Pegg, Ashley E. Shields, Mark T. Storr, David Scanlon, Nora De Leeuw

Posted

Apr 08, 2020

10.26434/chemrxiv.9780596.v2

Materials Science

Working Paper

Ultralight Covalent Organic Framework/graphene Aerogels with Hierarchical Porosity

Changxia Li, Jin Yang, Pradip Pachfule, Shuang Li, Meng-Yang Ye, Johannes Schmidt, Arne Thomas

Posted

Apr 08, 2020

10.26434/chemrxiv.12088935.v1

Analytical Chemistry

Working Paper

Signal Amplification by Reversible Exchange for COVID-19 Antiviral Drug Candidates

HyeJin Jeong, Sein Min, Heelim Chae, Sara Kim, Gunwoo Lee, Sung Keon Namgoong, Keunhong Jeong

Posted

Apr 08, 2020

10.26434/chemrxiv.12055395.v2

Physical Chemistry

Working Paper

Stimuli-Induced Non-Equilibrium Phase Transitions in Polyelectrolytesurfactant Complex Coacervates

Chloé Seyrig, Patrick Le Griel, Nathan Cowieson, Javier PErez, Niki Baccile

Posted

Apr 08, 2020

10.26434/chemrxiv.12058872.v1

Materials Science

Working Paper

Using Deep Eutectic Solvent for Conjugation of Fe3O4 Nanoparticles onto Graphene Oxide for Water Pollutant Removal

Novin Mehrabi, Umar Faruq Abdul Haq, M. Toufiq Reza, Nirupam Aich

Posted

Apr 08, 2020

10.26434/chemrxiv.12089658.v1

Physical Chemistry

Working Paper

Direct Operando Observation of Double Layer Charging and Early SEI Formation in Li-Ion Battery Electrolytes

Nataliia Mozhzhukhina, Eibar Flores, Robin Lundström, Ville Nystrom, Paul Kitz, Kristina Edström, Erik Berg

Posted

Apr 08, 2020

10.26434/chemrxiv.12091713.v1

Analytical Chemistry

Working Paper

Discovering new lipidomic features using cell type specific fluorophore expression to provide spatial and biological specificity in a multimodal workflow with MALDI IMS

Marissa A. Jones, Sung Hoon Cho, Nathan Heath Patterson, Raf Van de Plas, Jeffrey Spraggins, Mark R. Boothby, Richard M. Caprioli

Posted

Apr 08, 2020

10.26434/chemrxiv.9853856.v4

Biological and Medicinal Chemistry

Working Paper

Computational Target-Based Drug Repurposing of Elbasvir, an Antiviral Drug Predicted to Bind Multiple SARS-CoV-2 Proteins

Meenakshisundaram Balasubramaniam, Robert Shmookler Reis

Posted

Apr 08, 2020

10.26434/chemrxiv.12084822.v2

Analytical Chemistry

Working Paper

Plasmonic-Based Impedance Microspectroscopy of Optically Heterogeneous Samples

Sidahmed Abayzeed

Posted

Apr 08, 2020

10.26434/chemrxiv.12090954.v1

Theoretical and Computational Chemistry

Working Paper

Highly-Excited State Properties of Cumulenone Chlorides in the Vacuum-Ultraviolet

Quynh Nguyen, William Peters, Ryan Fortenberry

Posted

Apr 08, 2020

10.26434/chemrxiv.12092265.v1

Theoretical and Computational Chemistry

Working Paper

Identification of Potential Inhibitors of SARS-CoV-2 Main Protease via a Rapid In-Silico Drug Repurposing Approach

Cesar Mendoza-Martinez, Alejandro Rodriguez-Lezama

Posted

Apr 09, 2020

10.26434/chemrxiv.12085083.v1

Theoretical and Computational Chemistry

Working Paper

BCL::Conf – Improved Open-Source Knowledge-Based Conformation Sampling using the Crystallographic Open Database

Jeffrey Mendenhall, Benjamin Brown, Sandeepkumar Kothiwale, Jens Meiler

Posted

Apr 09, 2020

10.26434/chemrxiv.12085521.v1

Materials Science

Working Paper

Synthesis of Clustered Mn3O4 Nanoparticles through a Polymer Surfactant Mediated Route on Few-Layer Graphene Nanoplatelet Surface and its Application for Electrochemical Energy Storage: Lithium-ion Battery Anode

Debkumar Saha, Lawrence T. Drzal

Posted

Apr 09, 2020

10.26434/chemrxiv.12086493.v1

Theoretical and Computational Chemistry

Working Paper

Computational Search for Potential COVID-19 Drugs from FDA-Approved Drugs and Small Molecules of Natural Origin Identifies Several Anti-Virals and Plant Products

Abhishek Sharma, Vikas Tiwari, Ramanathan Sowdhamini

Posted

Apr 09, 2020

10.26434/chemrxiv.12091356.v1

Organic Chemistry

Working Paper

Radical Functionalization of Thioglycosides in Aqueous Medium

Sarbjeet Kaur, dominic luciano, gaoyuan zhao, Ting Wang

Posted

Apr 09, 2020

10.26434/chemrxiv.12093777.v1

Biological and Medicinal Chemistry

Working Paper

Potential COVID-19 Protease Inhibitors: Repurposing FDAapproved Drugs

Valentina Kouznetsova, David Huang, Igor F. Tsigelny

Posted

Apr 09, 2020

10.26434/chemrxiv.12093900.v1

Biological and Medicinal Chemistry

Working Paper

Synthesis and Characterization of Novel Atypical Sphingoid Bases

Essa M. Saied, Christoph Arenz

Posted

Apr 09, 2020

10.26434/chemrxiv.12094041.v1

Chemical Education

Working Paper

Reaction Extent and Mass Conservation(s)

Diego Raposo

Posted

Apr 09, 2020

10.26434/chemrxiv.12084813.v1

Organic Chemistry

Working Paper

Synthetic Elaboration of Native DNA by RASS (SENDR)

Dillon T. Flood, Kyle W. Knouse, Julien C. Vantourout, Brittany Sanchez, Emily J. Sturgell, Jason Chen, Phil Baran, Philip Dawson

Posted

Apr 09, 2020

10.26434/chemrxiv.12094053.v1

Analytical Chemistry

Working Paper

Ultrahigh-Throughput ESI-MS: Sampling Pushed to Six Samples per Second by Acoustic Ejection Mass Spectrometry

Tim Häbe, Chang Liu, Tom Covey, Roman P. Simon, Wolfgang Reindl, Frank Büttner, Martin Winter, Daniel Bischoff, Andreas Luippold, Frank Runge

Posted

Apr 09, 2020

10.26434/chemrxiv.12093918.v1

Biological and Medicinal Chemistry

Working Paper

Targeting SARS-CoV-2 Spike Protein of COVID-19 with Naturally Occurring Phytochemicals: An in Silco Study for Drug Development

Jitendra Subhash Rane, Aroni Chatterjee, Abhijeet Kumar, Shashikant Ray

Posted

Apr 09, 2020

10.26434/chemrxiv.12094203.v1

Physical Chemistry

Working Paper

Interfacial Acidity on Oxide Surfaces: A Scaling Paradigm and the Role of the Hydrogen Bond

Robert Chapleski, Azhad U. Chowdhury, Kyle Mason, Robert Sacci, Benjamin Doughty, Sharani Roy

Posted

Apr 09, 2020

10.26434/chemrxiv.12094218.v1

Catalysis

Working Paper

Controlling Cyclization Pathways in Palladium(II)-Catalyzed Intramolecular Alkene Hydrofunctionalization via Substrate Directivity

Xin Wang, Zi-Qi Li, Binh Khanh Mai, John Gurak, Jessica Xu, Van Tran, Zhen Liu, Zhonglin Liu, Kin Yang, Rong Xiang, Peng Liu, Keary Engle

Posted

Apr 09, 2020

10.26434/chemrxiv.12090402.v1

Catalysis

Working Paper

Water Splitting Mediated by an Electrocatalytically Driven Cyclic Process Involving Iron Oxide Species

Marten Huck, Lisa Ring, Karsten Küpper, Johann P. Klare, Diemo Daum, Helmut Schäfer

Posted

Apr 09, 2020

10.26434/chemrxiv.12095907.v1

Analytical Chemistry

Working Paper

Autonomous Titration for Chemistry Classrooms: Preparing Students for Digitized Chemistry Laboratories

Florian Häse, Teresa Tamayo-Mendoza, Carmen Boixo, Jonathan Romero, Loic Roch, Alan Aspuru-Guzik

Posted

Apr 09, 2020

10.26434/chemrxiv.12097908.v1

Inorganic Chemistry

Working Paper

A Pseudo Five-Fold Symmetrical Ligand Drives Geometric Frustration in Porous Metal-Organic and Hydrogen Bonded Frameworks

Frederik Haase, Gavin Craig, Mickaele Bonneau, kunihisa sugimoto, Shuhei Furukawa

Posted

Apr 09, 2020

10.26434/chemrxiv.12098142.v1

Physical Chemistry

Working Paper

Complex Formation with the Iodide Electrolyte Influences Electron Dynamics in Dye-Sensitized Solar Cells

Ahmed El-Zohry, Burkhard Zietz

Posted

Apr 09, 2020

10.26434/chemrxiv.12098325.v1

Materials Science

Working Paper

Synthesis of Multilamellar Walls Vesicles (MLWV) Polyelectrolyte Surfactant Complexes (PESCs) from pH-Stimulated Phase Transition Using Microbial Biosurfactants

Chloé Seyrig, Patrick Le Griel, Nathan Cowieson, Javier PErez, Niki Baccile

Posted

Apr 09, 2020

10.26434/chemrxiv.12058929.v2

Biological and Medicinal Chemistry

Working Paper

In-silico Studies of Antimalarial-agent Artemisinin and Derivatives Portray More Potent Binding to Lys353 and Lys31-Binding Hotspots of SARS-CoV-2 Spike Protein than Hydroxychloroquine: Potential Repurposing of Artenimol for COVID-19.

Moussa SEHAILIA, Smain chemat

Posted

Apr 09, 2020

10.26434/chemrxiv.12098652.v1

Inorganic Chemistry

Working Paper

A Paramagnetic NMR Spectroscopy Toolbox for the Characterisation of Paramagnetic/Spin-Crossover Coordination Complexes and Metal-Organic Cages

Marc Lehr, Tobias Paschelke, Eicke Trumpf, Anna-Marlene Vogt, Christian Näther, Frank Sönnichsen, Anna McConnell

Posted

Apr 09, 2020

10.26434/chemrxiv.12098670.v1

Energy

Working Paper

Caffeinated Interfaces Enhance Alkaline Hydrogen Electrocatalysis

Saad Intikhab, Luis Rebollar, Yawei Li, Rahul Pai, Vibha Kalra, Maureen H. Tang, Joshua Snyder

Posted

Apr 09, 2020

10.26434/chemrxiv.12100599.v1

Theoretical and Computational Chemistry

Working Paper

Discovery of Potent Covid-19 Main Protease Inhibitors Using Machine Learning Based Virtual Screening Strategy

Muthu Kumar T, Rohini K, Nivya James, Shanthi V, Ramanathan Karuppasamy

Posted

Apr 10, 2020

10.26434/chemrxiv.12090423.v1

Inorganic Chemistry

Working Paper

A Modular Programmable Inorganic Cluster Discovery Robot for the Discovery and Synthesis of Polyoxometalates

Daniel Salley, Graham Keenan, De-Liang Long, Nicola Bell, Leroy Cronin

Posted

Apr 10, 2020

10.26434/chemrxiv.12100638.v1

Inorganic Chemistry

Working Paper

Generation and Reactivity of a NiIII2(μ-1,2-peroxo) Complex

Norman Zhao, Alexander S. Filatov, Jiaze Xie, Ethan A. Hill, John Anderson

Posted

Apr 10, 2020

10.26434/chemrxiv.12091962.v1

Biological and Medicinal Chemistry

Working Paper

The Conserved Positive Charge in the Transmembrane Domain of HIV Gp41 Contributes to Its Intrinsic Preference for Trimerization

Timothy Reichart, Daniel Leaman, Daniel Sands, Michael Zwick, Philip Dawson

Posted

Apr 10, 2020

10.26434/chemrxiv.9992369.v2

Catalysis

Working Paper

Discovery of Acid-Stable Oxygen Evolution Catalysts : High-throughput Computational Screening of Equimolar Bimetallic Oxides

Seoin Back, Kevin Tran, Zachary Ulissi

Posted

Apr 10, 2020

10.26434/chemrxiv.12101439.v1

Biological and Medicinal Chemistry

Working Paper

Supercomputer-aided Drug Repositioning at Scale: Virtual Screening for SARS-CoV-2 Protease Inhibitor

Sangjae Seo, Jung Woo Park, Dosik An, Junwon Yoon, Hyojung Paik, Soonwook Hwang

Posted

Apr 10, 2020

10.26434/chemrxiv.12101457.v1

Theoretical and Computational Chemistry

Working Paper

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Alain C. Vaucher, Federico Zipoli, Joppe Geluykens, Vishnu H Nair, Philippe Schwaller, Teodoro Laino

Posted

Apr 10, 2020

10.26434/chemrxiv.11448177.v2

Catalysis

Working Paper

An Enantioconvergent Benzylic Hydroxylation Using a Chiral Aryl Iodide in a Dual Activation Mode

Ayham Abazid, Nils Clamor, Boris Nachtsheim

Posted

Apr 10, 2020

10.26434/chemrxiv.12103140.v1

Organic Chemistry

Working Paper

Enantioenriched Quaternary α-Pentafluoroethyl Derivatives of Alkyl 1-Indanone-2-Carboxylates

Albert Granados, Anna Balleteros, Adelina Vallribera

Posted

Apr 10, 2020

10.26434/chemrxiv.12102678.v1

Chemical Education

Working Paper

Efficacy of an Asynchronous Online Preparatory Chemistry Course: A Post-hoc Analysis

Jack Eichler, Grace Henbest, Kiana Mortezaei, Teresa Alvelais, Courtney Murphy

Posted

Apr 10, 2020

10.26434/chemrxiv.12089415.v1

Biological and Medicinal Chemistry

Working Paper

Drug Repurposing to Identify Therapeutics Against COVID 19 with SARS-Cov-2 Spike Glycoprotein and Main Protease as Targets: An in Silico Study

arun kumar, Sharanya C.S, Abhithaj J, Sadasivan C

Posted

Apr 10, 2020

10.26434/chemrxiv.12090408.v1

Biological and Medicinal Chemistry

Working Paper

Computational Evaluation of the COVID-19 3c-like Protease Inhibition Mechanism, and Drug Repurposing Screening

Hao Liu, Tao Jiang, Wenlang Liu, Zheng Zheng

Posted

Apr 10, 2020

10.26434/chemrxiv.12090426.v1

Biological and Medicinal Chemistry

Working Paper

Destabilizing the Structural Integrity of SARS-CoV2 Receptor Proteins by Curcumin Along with Hydroxychloroquine: An Insilco Approach for a Combination Therapy

Akhileshwar Srivastava, Divya Singh

Posted

Apr 10, 2020

10.26434/chemrxiv.12090438.v1

Theoretical and Computational Chemistry

Working Paper

Identification of Potential Molecules Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach

Lovika Mittal, Anita Kumari, Mitul Srivastava, Mrityunjay Singh, Shailendra Asthana

Posted

Apr 10, 2020

10.26434/chemrxiv.12086565.v2

Organic Chemistry

Working Paper

Mechanism of Iodine(III)-Promoted Oxidative Dearomatizing Hydroxylation of Phenols: Evidence for Radical-Chain Pathway

Karol Kraszewski, Ireneusz Tomczyk, Aneta Drabinska, Krzysztof Bienkowski, Renata Solarska, Marcin Kalek

Posted

Apr 10, 2020

10.26434/chemrxiv.12102771.v1

Physical Chemistry

Working Paper

The Substrate Import Mechanism of the Human Serotonin Transporter

Matthew Chan, Balaji Selvam, Heather Young, Erik Procko, Diwakar Shukla

Posted

Apr 10, 2020

10.26434/chemrxiv.9922301.v2

Theoretical and Computational Chemistry

Working Paper

A Simple Molecular Orbital Picture of RIXS Distilled from Many-Body Damped Response Theory

Kaushik Nanda, Anna I. Krylov

Posted

Apr 10, 2020

10.26434/chemrxiv.12102456.v1

Inorganic Chemistry

Working Paper

Multidisciplinary Preclinical Investigations on Three Oxamniquine Analogues as Novel Treatment Options for Schistosomiasis

Valentin Buchter, Yih Ching Ong, François Mouvet, Abdallah Ladaycia, Elise Lepeltier, Ursula Rothlisberger, Jennifer Keiser, Gilles Gasser

Posted

Apr 10, 2020

10.26434/chemrxiv.12102894.v1

Analytical Chemistry

Working Paper

Formation Mechanism of Sub-Micron Pharmaceutical Composite Particles derived from Far- and Near Field Raman microscopy

Jakob Hübner, Jean-Baptiste Coty, Yan Busby, Denis Spitzer

Posted

Apr 10, 2020

10.26434/chemrxiv.12098478.v1

Physical Chemistry

Working Paper

Monte Carlo Study of a Liquid-Liquid Phase Transition Using a Modified Gibbs Ensemble

Douglas Barlow

Posted

Apr 10, 2020

10.26434/chemrxiv.12103341.v1

Physical Chemistry

Working Paper

Droplet Shape Control Using Microfluidics and Designer Biosurfactants

Yuan Gao, Chun-Xia Zhao, Frank Sainsbury

Posted

Apr 10, 2020

10.26434/chemrxiv.12103284.v1

Theoretical and Computational Chemistry

Working Paper

A Chemographic Audit of Anti-Coronavirus Structure-Activity Information from Public Databases (ChEMBL)

Dragos Horvath, Alexey Orlov, Dmitry Osolodkin, Gilles Marcou, Aydar A. Ishmukhametov, Alexandre Varnek

Posted

Apr 10, 2020

10.26434/chemrxiv.12104010.v1

Organometallic Chemistry

Working Paper

(2-Fluoroallyl)palladium Complexes as Intermediates in Pd-Catalyzed Tsuji-Trost 2-Fluoroallylations: Synthesis and Reactivity

Angelina Yu. Bobrova, Maxim Novikov, Igor A. Mezentsev, Yury V. Tomilov

Posted

Apr 10, 2020

10.26434/chemrxiv.12107010.v1

Biological and Medicinal Chemistry

Working Paper

Targeted Degradation of Oncogenic KRASG12C by VHL-recruiting PROTACs

Michael J. Bond, Ling Chu, Dhanusha A. Nalawansha, Ke Li, Craig Crews

Posted

Apr 10, 2020

10.26434/chemrxiv.12091176.v1

Organic Chemistry

Working Paper

Activation of a Metal-Halogen Bond by Halogen Bonding

Stefan Huber, Julian Wolf, Florian Huber, Nikita Erochok, Flemming Heinen, Vincent Guerin, Claude Legault, Stefan Kirsch

Posted

Apr 10, 2020

10.26434/chemrxiv.12107832.v1

Materials Science

Working Paper

Synthesis and Dual-Mode Electrochromism of Anisotropic Monoclinic Nb12O29 Colloidal Nanoplatelets

Hsin-Che Lu, Sandeep Ghosh, Naman Katyal, Graeme Henkelman, Vikram S. Lankanpal, Delia Milliron

Posted

Apr 10, 2020

10.26434/chemrxiv.12108612.v1

Organic Chemistry

Working Paper

Helical Graphene Nanostructures Embedded with an Azulene Cluster

Yousuke Yamaoka, Naoki Ogawa, Hiroshi Takikawa, Ken-ichi Yamada, Kiyosei Takasu

Posted

Apr 13, 2020

10.26434/chemrxiv.12108618.v1

Catalysis

Working Paper

Sb2S3/TiO2 Heterojunction Photocathodes: Band Alignment and Water Splitting Properties

Rajiv Ramanujam Prabhakar, Thomas Moehl, Sebastian Siol, Jihye Suh, David Tilley

Posted

Apr 13, 2020

10.26434/chemrxiv.12110208.v1

Biological and Medicinal Chemistry

Working Paper

DNA Translocation Through Vertically Stacked 2D Layers of Graphene & Hexagonal Boron Nitride Heterostructure Nanopore

Ramkumar Balasubramanian, Sohini Pal, Anjana Rao, Akshay Naik, Banani Chakraborty, Prabal K. Maiti, Manoj Varma

Posted

Apr 13, 2020

10.26434/chemrxiv.12103515.v1

Inorganic Chemistry

Working Paper

Sonocrystallization as an Efficient Way to Control Size, Morphology and Purity of Coordination Compounds Microcrystallites: Application to Single-Chain Magnets

Quentin Evrard, Felix Houard, Carole Daiguebonne, guillaume calvez, yan suffren, olivier guillou, Matteo Mannini, Kevin Bernot

Posted

Apr 13, 2020

10.26434/chemrxiv.12104040.v1

Organic Chemistry

Working Paper

Synthesis of Quaternary -Amino Esters: A Remarkably Broad Substrate Scope in Aza-Friedel−Crafts Alkylation

Stephane Roche, Guangkuan zhao, Shyam Samanta, Jessica Michieletto

Posted

Apr 13, 2020

10.26434/chemrxiv.12111309.v1

Biological and Medicinal Chemistry

Working Paper

Computational Guided Drug Repurposing for Targeting 2'-O-Ribose Methyltransferase of SARS-CoV-2

Kedar Sharma, Sudhir Morla, Arun Goyal, Sachin Kumar

Posted

Apr 13, 2020

10.26434/chemrxiv.12111138.v1

Theoretical and Computational Chemistry

Working Paper

Battle Against Coronavirus: Repurposing Old Friends (Food Borne Polyphenols) for New Enemy (COVID-19)

sonam bhatia, Sabeena Giri, Arnica F Lal, Shaminder Singh

Posted

Apr 13, 2020

10.26434/chemrxiv.12108546.v1

Earth, Space, and Environmental Chemistry

Working Paper

Statistical Study of Carbon Intensities in the GOM and PB

Ama Motiwala, Dr. Huzeifa Ismail

Posted

Apr 13, 2020

10.26434/chemrxiv.12111480.v1

Energy

Working Paper

Nanostructured Electrode Enabling Fast and Fully Reversible MnO2-to-Mn2+ Conversion in Mild Buffered Aqueous Electrolytes

Mickaël Mateos, Kenneth D. Harris, Benoit Limoges, Véronique Balland

Posted

Apr 13, 2020

10.26434/chemrxiv.12111483.v1

Physical Chemistry

Working Paper

Manuscript-C-dots assembly at interface-041020.pdf

Amin Reza Zolghadr, Behnam Rostami

Posted

Apr 13, 2020

10.26434/chemrxiv.12114063.v1

Physical Chemistry

Working Paper

Atomic-Scale Variations of Interfacial Water Structure Driven by Site-Specific Chemistry

Elias Nakouzi, Andrew G Stack, S.N. Kerisit, Benjamin A Legg, Christopher J. Mundy, Gregory K. Schenter, Jaehun Chun, James De Yoreo

Posted

Apr 13, 2020

10.26434/chemrxiv.12114642.v1

Biological and Medicinal Chemistry

Working Paper

α-Methylene-β-Lactone Probe for Measuring Live-Cell Reactions of Small Molecules

Lei Wang, Louis Riel, Bekim Bajrami, Bin Deng, Amy Howell, Xudong Yao

Posted

Apr 13, 2020

10.26434/chemrxiv.12078582.v2

Analytical Chemistry

Working Paper

Mining the NIST Mass Spectral Library Reveals the Extent of Sodium Assisted Inductive Cleavage in Collision-Induced Fragmentation

Marcus Ludwig, Corey D. Broeckling, Pieter Dorrestein, Kai Dührkop, Emma Schymanski, Sebastian Boecker, Louis-Felix Nothias

Posted

Apr 13, 2020

10.26434/chemrxiv.12114987.v1

Biological and Medicinal Chemistry

Working Paper

Computational Approach Revealed Potential Affinity of Antiasthmatics Against Receptor Binding Domain of 2019n-Cov Spike Glycoprotein

LAMIAE ELKHATTABI, Hicham Charoute, Rachid Saile, Abdelhamid Barakat

Posted

Apr 13, 2020

10.26434/chemrxiv.12115638.v1

Theoretical and Computational Chemistry

Working Paper

Global Search for Structures of Carbon Crystal Under Ultrahigh Pressure

Makito Takagi, Satoshi Maeda

Posted

Apr 13, 2020

10.26434/chemrxiv.12115581.v1

Materials Science

Working Paper

Сan Plasmon Change Reaction Path? An Unprecedented Regioselective Decomposition of Unsymmetrical Iodonium Salts

Elena Miliutina, Olga Guselnikova, Natalia Soldatova, Polina Bainova, Roman Elashnikov, Přemysl Fitl, Theo Kurten, Mekhman Yusubov, Václav Švorčík, Rashid R. Valiev, Mohamed Chehimi, Oleksiy Lyutakov, Pavel Postnikov

Posted

Apr 13, 2020

10.26434/chemrxiv.12115317.v1

Organic Chemistry

Working Paper

Caffeine Alkaline Hydrolysis and in Silico Anticipation Reveal the Origin of Camellimidazoles

Pierre Le Pogam, Erwan POUPON, Grégory Genta-Jouve, Jean-François Gallard, Victor Turpin, Adam Skiredj, Karine Leblanc, Mehdi Beniddir

Posted

Apr 13, 2020

10.26434/chemrxiv.12110862.v1

Physical Chemistry

Working Paper

Solvation and Stabilization of Single Strand RNA at the Air/ice Interface Support a Primordial RNA World on Ice

Ivan Gladich, Margaret Berrens, Penny Rowe, Rodolfo Pereyra, Steven Neshyba

Posted

Apr 13, 2020

10.26434/chemrxiv.12115869.v1

Theoretical and Computational Chemistry

Working Paper

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

Posted

Apr 13, 2020

10.26434/chemrxiv.12115944.v1

Theoretical and Computational Chemistry

Working Paper

Generating Ampicillin-Level Antimicrobial Peptides with Activity-Aware Generative Adversarial Networks

Andrejs Tucs, Duy Phuoc Tran, Akiko Yumoto, Yoshihiro Ito, Takanori Uzawa, Koji Tsuda

Posted

Apr 13, 2020

10.26434/chemrxiv.12116136.v1

Theoretical and Computational Chemistry

Working Paper

Accelerated Reactivity Mechanism and Interpretable Machine Learning Model of N-Sulfonylimines Towards Fast Multicomponent Reactions

Krupal P. Jethava, Jonathan A Fine, Yingqi Chen, Ahad Hossain, Gaurav Chopra

Posted

Apr 13, 2020

10.26434/chemrxiv.12116163.v1

Analytical Chemistry

Working Paper

A Disposable Paper-Based Electrochemical Sensor Made of Pencil Graphite and Its Modification with Au for Detection of Glucose in Alkaline Solutions

Mustafa Sen

Posted

Apr 14, 2020

10.26434/chemrxiv.12102975.v2

Physical Chemistry

Working Paper

Favipiravir Tautomerism: A Short Theoretical Report

Liudmil Antonov

Posted

Apr 14, 2020

10.26434/chemrxiv.12115620.v1

Theoretical and Computational Chemistry

Working Paper

Identification of SARS-CoV-2 Cell Entry Inhibitors by Drug Repurposing Using in Silico Structure-Based Virtual Screening Approach

Shweta Choudhary, Yashpal S. Malik, Shailly Tomar

Posted

Apr 15, 2020

10.26434/chemrxiv.12005988.v2

Analytical Chemistry

Working Paper

A Rapid and Quantitative Serum Test for SARS-CoV-2 Antibodies with Portable Surface Plasmon Resonance Sensing

Abdelhadi Djaileb, Benjamin Charron, Maryam Hojjat Jodaylami, Vincent Thibault, Julien Coutu, Keisean Stevenson, Simon Forest, Ludovic S. Live, Denis Boudreau, Joelle N. Pelletier, Jean-Francois Masson

Posted

Apr 15, 2020

10.26434/chemrxiv.12118914.v1

Organic Chemistry

Working Paper

Regio-, Stereo- and Enantioselective α-Addition of Carbonyl Nucleophiles to Allenamides Catalyzed by a Synergistic Copper/Enamine System

Rémi Blieck, Sebastien Lemouzy, Marc Taillefer, Florian Monnier

Posted

Apr 15, 2020

10.26434/chemrxiv.11830935.v3

Organic Chemistry

Working Paper

A Computational Study of the Hofmann Elimination Pathway for the MoritaBaylis-Hillman Reaction Under DABCO Catalysis. Participation of a Bridge-Head Ylide

Veejendra Yadav

Posted

Apr 15, 2020

10.26434/chemrxiv.12117657.v1

Biological and Medicinal Chemistry

Working Paper

Gliptin Repurposing for COVID-19

Matthew Groves, Alexander Domling, Angel Jonathan Ruiz Moreno, Atilio Reyes Romero, Constantinos Neochoritis, Marco Velasco-Velázquez

Posted

Apr 15, 2020

10.26434/chemrxiv.12110760.v1

Biological and Medicinal Chemistry

Working Paper

Prediction of T and B Cell Epitopes in the Proteome of SARS-CoV-2 for Potential Use in Diagnostics and Vaccine Design

Parvez Slathia, Preeti Sharma,

Posted

Apr 15, 2020

10.26434/chemrxiv.12116943.v1

Physical Chemistry

Working Paper

Coexistence of Förster and Dexter Energy Transfer Pathways from an Antenna Ligand to Lanthanide Ion in Trivalent Europium Complexes through Phosphine-Oxide Bridges

Shiori Miyazaki, Kiyoshi Miyata, Haruna Sakamoto, Fumiya Suzue, Yuichi Kitagawa, Yasuchika Hasegawa, Ken Onda

Posted

Apr 15, 2020

10.26434/chemrxiv.12117024.v1

Physical Chemistry

Working Paper

Solvent Dependence of Structural Dynamics and Spin-flip Processes in 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (ortho-3CzBN)

Masaki Saigo, Kiyoshi Miyata, Hajime Nakanotani, Chihaya Adachi, Ken Onda

Posted

Apr 15, 2020

10.26434/chemrxiv.11798568.v2

Theoretical and Computational Chemistry

Working Paper

A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks

RUIMIN MA, Yamil J. Colon, Tengfei Luo

Posted

Apr 16, 2020

10.26434/chemrxiv.12111552.v1

Theoretical and Computational Chemistry

Working Paper

Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the ‘Big Data’ Era

Vishal Babu Siramshetty, Dac-Trung Nguyen, Natalia J. Martinez, Anton Simeonov, Noel T. Southall, Alexey Zakharov

Posted

Apr 16, 2020

10.26434/chemrxiv.12119040.v1

Polymer Science

Working Paper

Solid-to-Liquid Phase Transition in Polyelectrolyte Complexes

Siqi Meng, Jeffrey Ting, Hao Wu, Matthew Tirrell

Posted

Apr 16, 2020

10.26434/chemrxiv.12121086.v1

Inorganic Chemistry

Working Paper

Isolation and X-ray Crystal Structure of an Electrogenerated TEMPO–N3 Charge-Transfer Complex

Hosea Nelson, Juno Siu, Ambarniel Saha, Duilio Cascio, Song-Bai Wu, Chenxi Lu, Jose A. Rodriguez, Kendall N Houk, Song Lin

Posted

Apr 16, 2020

10.26434/chemrxiv.12102054.v2

Biological and Medicinal Chemistry

Working Paper

IN Silico Approach of Some Selected Honey Constituents as SARS-CoV-2 Main Protease (COVID-19) Inhibitors

Heba Hashem

Posted

Apr 16, 2020

10.26434/chemrxiv.12115359.v2

Organic Chemistry

Working Paper

Optimized Synthesis of 7-Aza-Indazoles by Diels–Alder Cascade and Associated Process Safety

Nicolas Brach, Vincent Le Fouler, Vincent Bizet, Marian Lanz, Pascale Hoehn, Fabrice Gallou, Corinne Bailly, Michael Parmentier, Nicolas Blanchard

Posted

Apr 16, 2020

10.26434/chemrxiv.12043989.v1

Earth, Space, and Environmental Chemistry

Working Paper

Fouling Is the Beginning: Upcycling Biopolymer-Fouled Substrates for Fabricating High-Permeance Thin-Film Composite Polyamide Membranes

Ruobin Dai, Hongyi Han, Tianlin Wang, Jiayi Li, Chuyang Y. Tang, Zhiwei Wang

Posted

Apr 16, 2020

10.26434/chemrxiv.12121896.v1

Materials Science

Working Paper

First Principles Study of Reactions in Alucone Growth: the Role of the Organic Precursor

Arbresha Muriqi, Michael Nolan

Posted

Apr 16, 2020

10.26434/chemrxiv.12122949.v1

Analytical Chemistry

Working Paper

Hydrolysis of Dimethyl Methylphosphonate (DMMP) in Hot-Compressed Water

Brian Pinkard, Shreyas Shetty, John Kramlich, Per G. Reinhall, Igor V. Novosselov

Posted

Apr 16, 2020

10.26434/chemrxiv.12121227.v1

Organic Chemistry

Working Paper

Synthesis of A Pentaarylcarbazole: Installation of Different Aryl Groups on Benzenoid Moiety

Junichiro Yamaguchi, Takashi Asako, Shuhei Tanaka, Eisuke Ota

Posted

Apr 16, 2020

10.26434/chemrxiv.12123834.v1

Physical Chemistry

Working Paper

DNA Nucleobase Under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets

Abderrhamane Semmeq, Michael Badawi, Abdellatif Hasnaoui, Said Ouaskit, Antonio Monari

Posted

Apr 16, 2020

10.26434/chemrxiv.12126555.v1

Physical Chemistry

Working Paper

Self-Assembly of Charged Oligomeric Bilayers at the Aqueous/Organic Interface Regulated by Ion-Pair Associations

Graham J. Taylor, Yingdong Luo, Kunlun Hong, Stephen A. Sarles, Robert L. Sacci, Benjamin Doughty, C. Patrick Collier

Posted

Apr 16, 2020

10.26434/chemrxiv.12106773.v2

Catalysis

Working Paper

Synthesis of Pyrroles Through the CuH-Catalyzed Coupling of Enynes and Nitriles

Yujing Zhou, Lin Zhou, Luke T. Jesikiewicz, Peng Liu, Stephen L. Buchwald

Posted

Apr 16, 2020

10.26434/chemrxiv.12118230.v1

Biological and Medicinal Chemistry

Working Paper

Main Protease Inhibitors and Drug Surface Hotspot for the Treatment of COVID-19: Drug Repurposing and Molecular Docking Approach

Mahmudul Hasan, Md Sorwer Alam Parvez, Kazi Faizul Azim, Abdus Shukur Imran, Topu Raihan, Airin Gulshan, Samuel Muhit, Rubaiat Nazneen Akhand, Md Bashir Uddin, Syed Sayeem Uddin Ahmed

Posted

Apr 17, 2020

10.26434/chemrxiv.12118857.v1

Catalysis

Working Paper

Ab Initio Molecular Dynamics Reveals New Active Sites in Atomically Dispersed Pt1/TiO2 Catalysts

Nicholas Humphrey, Selin Bac, Shaama Mallikarjun Sharada

Posted

Apr 17, 2020

10.26434/chemrxiv.12130872.v1

Catalysis

Working Paper

Electric-Field Assisted Modulation of Surface Thermochemistry

Manish Shetty, Matthew Ardagh, Yutong Pang, Omar Abdelrahman, Paul Dauenhauer

Posted

Apr 17, 2020

10.26434/chemrxiv.12127191.v1

Theoretical and Computational Chemistry

Working Paper

Suggestions for second-pass anti-COVID-19 drugs based on the Artificial Intelligence measures of molecular similarity, shape and pharmacophore distribution.

Martyna Moskal, Wiktor Beker, Rafał Roszak, Ewa P. Gajewska, Agnieszka Wołos, Karol Molga, Sara Szymkuć, Grzegorz Grynkiewicz, Bartosz Grzybowski

Posted

Apr 17, 2020

10.26434/chemrxiv.12084690.v2

Inorganic Chemistry

Working Paper

Copper(II) and Zinc(II) Complexes of Mono- and Bis-1,2,3-Triazolesubstituted Heterocyclic Ligands

Natalija Pantalon Juraj, Marko Krklec, Tiana Novosel, Berislav Perić, Robert Vianello, Silvana Raić-Malić, Srećko Kirin

Posted

Apr 17, 2020

10.26434/chemrxiv.12117558.v1

Organic Chemistry

Working Paper

Efficient and Sustainable Synthesis of a Potent and Selective 5-HT7 Receptor Antagonist Using a Mechanochemical Approach

Vittorio Canale, Valeria Frisi, Xavier Bantreil, Frédéric Lamaty, Paweł Zajdel

Posted

Apr 17, 2020

10.26434/chemrxiv.12129390.v1

Biological and Medicinal Chemistry

Working Paper

Interaction of Hydroxychloroquine with SARS-CoV2 Functional Proteins Using All-atoms Non-equilibrium Alchemical Simulations

Piero Procacci, Marina Macchiagodena, Marco Pagliai, Guido Guarnieri, Francesco Iannone

Posted

Apr 17, 2020

10.26434/chemrxiv.12129975.v1

Organic Chemistry

Working Paper

Activation Chemistry Drives the Emergence of Functionalized Protocells

Claudia Bonfio, David A. Russell, Nicholas Green, Angelica Mariani, John Sutherland

Posted

Apr 17, 2020

10.26434/chemrxiv.12129531.v1

Biological and Medicinal Chemistry

Working Paper

An Investigation into the Identification of Potential Inhibitors of SARS-CoV-2 Main Protease Using Molecular Docking Study

Sourav Das, Sharat Sarmah, Sona Lyndem, Atanu Singha Roy

Posted

Apr 17, 2020

10.26434/chemrxiv.12129513.v1

Materials Science

Working Paper

Self-Adjusting Binding Pockets Enhance H₂ and CH₄ Adsorption in a Uranium-Based Metal–Organic Framework

Dominik P. Halter, Ryan A. Klein, Michael A. Boreen, Benjamin A. Trump, Craig M. Brown, Jeffrey R. Long

Posted

Apr 17, 2020

10.26434/chemrxiv.12128292.v1

Biological and Medicinal Chemistry

Working Paper

Disentangling Viral Entry Kinetics Using Lipid Bilayers Coating Silica Nanoparticles

Ana M. Villamil Giraldo, Peter Kasson

Posted

Apr 17, 2020

10.26434/chemrxiv.12123126.v1

Organic Chemistry

Working Paper

Dialing in Direct Air Capture of CO2 by Crystal Engineering of Bis-iminoguanidines

Radu Custelcean, Neil J. Williams, Xiaoping Wang, Kathleen A. Garrabrant, Halie Martin, Michelle K. Kidder, Alexander Ivanov, Vyacheslav S. Bryantsev

Posted

Apr 17, 2020

10.26434/chemrxiv.12130179.v1

Theoretical and Computational Chemistry

Working Paper

Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds

André Fischer, Manuel Sellner, Santhosh Neranjan, Markus A. Lill, Martin Smieško

Posted

Apr 20, 2020

10.26434/chemrxiv.11923239.v2

Physical Chemistry

Working Paper

Energetic Cost for Being “Redox-Site-Rich” in Pseudocapacitive Energy Storage with Nickel – Aluminum Layered Double Hydroxide Materials

Xianghui Zhang, Cody B. Cockreham, Esra Yilmaz, Gengnan Li, Nan Li, Su Ha, Liangjie Fu, Jianqing Qi, Hongwu Xu, Di Wu

Posted

Apr 20, 2020

10.26434/chemrxiv.11919804.v2

Materials Science

Working Paper

Pyridine Bridging Diphenylamine-Carbazole with Linking Topology as Rational Hole Transporter for Perovskite Solar Cells Fabrication

Peng Huang, Manju -, Samrana Kazim, Gangala Sivakumar, Manuel Salado, Rajneesh Misra, Shahzada Ahmad

Posted

Apr 20, 2020

10.26434/chemrxiv.12133203.v1

Organic Chemistry

Working Paper

Synthesis of Stereodefined 1,1-Diborylalkenes via Copper-Catalyzed Diboration of Terminal Alkynes

Yang Gao, Zhong-Qian Wu, Keary Engle

Posted

Apr 20, 2020

10.26434/chemrxiv.12133404.v1

Analytical Chemistry

Working Paper

In Situ Visualizing the Recognition Between Proteins and Platinum-Damaged DNA in Single-Cells by Correlated Optical and Secondary Ion Mass Spectrometric Imaging

Yu Lin, Kui Wu, Feifei Jia, Ling Chen, Zhaoying Wang, Yanyan Zhang, Qun Luo, Suyan Liu, Luyu Qi, Nan Li, Xiaohong Fang, Pu Dong, Fei Gao, Yao Zhao, Fuyi Wang

Posted

Apr 20, 2020

10.26434/chemrxiv.11662335.v3

Biological and Medicinal Chemistry

Working Paper

Structure–activity Relationships of Glutathione Peroxidase 4 Inhibitor Warheads

John Eaton, Laura Furst, Luke Cai, Vasanthi S. Viswanathan, Stuart L. Schreiber

Posted

Apr 20, 2020

10.26434/chemrxiv.12133548.v1

Biological and Medicinal Chemistry

Working Paper

Head-to-head comparison of the penetration efficiency of lipid-based nanoparticles in a 3D tumor spheroid model

Maria Niora, Dennis Pedersbæk, Rasmus Mikkel Münter Lassen, Matilda Felicia de Val Weywadt, Thomas Lars Andresen, Jens Bæk Simonsen, Liselotte Jauffred

Posted

Apr 20, 2020

10.26434/chemrxiv.12136320.v1

Polymer Science

Working Paper

3D Printing and Growth Induced Bending based on PET-RAFT Polymerization

Chris Bainbridge, Kyle Engel, Jianyong Jin

Posted

Apr 20, 2020

10.26434/chemrxiv.12135801.v1

Theoretical and Computational Chemistry

Working Paper

The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks

Maximilian Scheurer, Andreas Dreuw, Martin Head-Gordon, Tim Stauch

Posted

Apr 20, 2020

10.26434/chemrxiv.12136023.v1

Biological and Medicinal Chemistry

Working Paper

Comparative Docking Analysis of Rational Drugs Against COVID-19 Main Protease

LALIT SAMANT, Vyomesh Javle

Posted

Apr 20, 2020

10.26434/chemrxiv.12136002.v1

Biological and Medicinal Chemistry

Working Paper

Network-Based Analysis of Fatal Comorbidities of COVID-19 and Potential Therapeutics

Broto Chakrabarty, Dibyajyoti Das, Gopalakrishnan Bulusu, Arijit Roy

Posted

Apr 20, 2020

10.26434/chemrxiv.12136470.v1

Inorganic Chemistry

Working Paper

Anodic Oxidation of Dithiane Carboxylic Acids: A Rapid, Mild and Practical Way to Access Functionalised Orthoesters

Anthony Garcia, Matthew Leech, Alessia Petti, Camille Denis, Iain C. A. Goodall, Adrian Dobbs, Kevin Lam

Posted

Apr 20, 2020

10.26434/chemrxiv.12137550.v1

Catalysis

Working Paper

Gold-Catalyzed Spirocyclization Reactions of N-Propargyl Tryptamines and Tryptophans in Aqueous Media

Nazarii Sabat, Feryel Soualmia, Pascal Retailleau, Alhosna Benjdia, Olivier Berteau, Xavier Guinchard

Posted

Apr 20, 2020

10.26434/chemrxiv.12136782.v1

Theoretical and Computational Chemistry

Working Paper

Electronic Structure Benchmark Calculations of CO2 Fixing Elementary Chemical Steps in RuBisCO Using the Projector-Based Embedding Approach

Oscar A. Douglas-Gallardo, Ian J. Shepherd, Simon Bennie, Kara Ranaghan, Adrian Mulholland, Esteban Vöhringer-Martinez

Posted

Apr 20, 2020

10.26434/chemrxiv.12141894.v1

Catalysis

Working Paper

Overcoming Back Electron Transfer Facilitates the Implementation of Electron Donor-Acceptor Complexes in Catalysis

Edward McClain, Timothy Monos, Mayuko Mori, Joel Beatty, Corey Stephenson

Posted

Apr 20, 2020

10.26434/chemrxiv.12130011.v2

Biological and Medicinal Chemistry

Working Paper

In Vitro-Evolved Peptides Mimic a Binding Motif of the G-Actin-Binding Protein Thymosin-B4 and Serve as Research Tools

Raphael Gübeli, Davide Bertoldo, Kenji Shimada, Christian Gerhold, Verena Hurst, Yuichiro Takahashi, Jonas Wilbs, Masahiko Harata, Susan M. Gasser, Christian Heinis

Posted

Apr 20, 2020

10.26434/chemrxiv.12136104.v1

Energy

Working Paper

Voltage Relaxation to Detect the Onset of Lithium Plating on Graphite for Fast Charging

Zachary M. Konz, Eric J. McShane, Bryan D. McCloskey

Posted

Apr 20, 2020

10.26434/chemrxiv.12137817.v1

Analytical Chemistry

Working Paper

Enantioselective Partitioning of Polychlorinated Biphenyls in a HepG2 Cell Culture System: Experimental and Modeling Results

Chun-Yun Zhang, Susanne Flor, Gabriele Ludewig, Hans-Joachim Lehmler

Posted

Apr 20, 2020

10.26434/chemrxiv.12126684.v1

Analytical Chemistry

Working Paper

Visualizing Semipermeability of Cell Membrane by a pH-responsive Ratiometric AIEgen

Yuan Gu, zheng zhao, Guangle Niu, Han Zhang, Yiming Wang, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Ben Zhong Tang

Posted

Apr 20, 2020

10.26434/chemrxiv.12122763.v1

Biological and Medicinal Chemistry

Working Paper

Kinetic Control over Droplet Ripening in Fuel-Driven Active Emulsions

Marta Tena-Solsona, Jacqueline Janssen, Caren Wanzke, Fabian Schnitter, Hansol Park, Benedikt Rieß, Julianne M. Gibbs, Christoph A. Weber, Job Boekhoven

Posted

Apr 20, 2020

10.26434/chemrxiv.9978539.v2

Physical Chemistry

Working Paper

Amorphous Mixtures of Ice and C60 Fullerene

Siriney Halukeerthi, Jacob J. Shephard, Sukhpreet Talewar, John S. O. Evans, Alexander Rosu-Finsen, Christoph Salzmann

Posted

Apr 20, 2020

10.26434/chemrxiv.12145899.v1

Biological and Medicinal Chemistry

Working Paper

A Dinuclear Copper Based Artificial Metalloenzyme for the Kinetic Resolution of Adrenalin

Thibaud Rossel

Posted

Apr 20, 2020

10.26434/chemrxiv.12143880.v1

Analytical Chemistry

Working Paper

Ion-Mobility Mass Spectrometry of Glycans and Glycopeptides Using Both Intact and Glycan Sequencing Approaches In Positive Ion Mode Facilitates Glycan Isomer and Glycan Motif Identification

Edward Pallister, Matthew Choo, ian walsh, jien nee tai, Shi-Jie Tay, Yuansheng Yang, Say-Kong Ng, Pauline Rudd, Sabine Flitsch, Terry Nguyen-Khuong

Posted

Apr 20, 2020

10.26434/chemrxiv.12117243.v1

Analytical Chemistry

Working Paper

Smart Chemiluminescence Probes and Dual-Amplification of Signal for Detection of Amyloid Beta Species in Alzheimer’s Disease Model

Jing Yang, Wei Yin, Richard Van, Keyi Yin, Peng Wang, Chao Zheng, Biyue Zhu, Kathleen Ran, Can Zhang, Yihan Shao, Chongzhao Ran

Posted

Apr 20, 2020

10.26434/chemrxiv.12142578.v1

Theoretical and Computational Chemistry

Working Paper

Structure-Based Virtual Screening of a Natural Product Database to Identify Several Possible SARS-CoV-2 Main Protease Inhibitors

Azhagiya Singam Ettayapuram Ramaprasad, Michele La merrill, Kathleen A. Durkin, Martyn T. Smith

Posted

Apr 20, 2020

10.26434/chemrxiv.12143394.v1

Energy

Working Paper

Surface and Catalyst Driven Singlet Oxygen Formation in Li-O2 Cells

Aleksej Samojlov, David Schuster, Jürgen Kahr, Stefan Freunberger

Posted

Apr 20, 2020

10.26434/chemrxiv.12148446.v1

Organic Chemistry

Working Paper

Selective C-H Chalcogenation of Thiazoles via Thiazol-2-yl-phosphonium Salts

You Zi, Konrad Wagner, Fritz Schömberg, Ivan Vilotijevic

Posted

Apr 20, 2020

10.26434/chemrxiv.12026949.v1

Biological and Medicinal Chemistry

Working Paper

Pentavalent Sialic Acid Conjugates Block Coxsackievirus A24 Variant and Human Adenovirus Type 37 – Viruses That Cause Highly Contagious Eye Infections

Emil Johansson, Rémi Caraballo, Nitesh Mistry, Georg Zocher, Weixing Qian, C. David Andersson, Daniel L. Hurdiss, Naresh Chandra, Rebecca Thompson, Lars Frängsmyr, thilo stehle, Niklas Arnberg, Mikael Elofsson

Posted

Apr 20, 2020

10.26434/chemrxiv.12145857.v1

Theoretical and Computational Chemistry

Working Paper

Viribus Unitis: Drug Combinations as a Treatment Against COVID-19

Eugene Muratov, Alexey Zakharov

Posted

Apr 20, 2020

10.26434/chemrxiv.12143355.v1

Analytical Chemistry

Working Paper

Computer Vision for Recognition of Materials and Vessels in Chemistry Lab Settings and the Vector-LabPics Dataset

Sagi Eppel, Haoping Xu, Mor Bismuth, Alan Aspuru-Guzik

Posted

Apr 20, 2020

10.26434/chemrxiv.11930004.v3

Inorganic Chemistry

Working Paper

Enabling Indium Channels for Mass Cytometry by Using Reinforced Cyclambased Chelating Polylysine

Laura Grenier, Maryline Beyler, Taunia L. L. Closson, Nick Zabinyakov, Alexandre Bouzekri, Yefeng Zhang, Jothir Mayanantham Pichaandi, Mitchell A. Winnik, Peng Liu, olga ornatsky, Vladimir Baranov, Raphael Tripier

Posted

Apr 21, 2020

10.26434/chemrxiv.12151671.v1

Inorganic Chemistry

Working Paper

Squeezing Bi: PNP and P2N3 Pincer Complexes of Bismuth(III

Marcus B. Kindervater, Toren Hynes, Katherine Marczenko, Saurabh Chitnis

Posted

Apr 21, 2020

10.26434/chemrxiv.12149502.v1

Analytical Chemistry

Working Paper

Spheroid-Based Approach to Assess Tissue Relevance of Analysis of Dispersed-Settled Tissue Cells by Cytometry of Reaction Rate Constant

Sergey Krylov, Vasilij Koshkin, Mariana Bleker de Oliveira, Chun Peng, Laurie E. Ailles, Geoffrey Liu, Allan Covens

Posted

Apr 21, 2020

10.26434/chemrxiv.12152016.v1

Theoretical and Computational Chemistry

Working Paper

Flat Crown Ethers with Planar Tetracoordinate Carbon Atoms

Venkatesan S. Thimmakondu, Krishnan Thirumoorthy

Posted

Apr 21, 2020

10.26434/chemrxiv.12152184.v1

Biological and Medicinal Chemistry

Working Paper

Selenomethionine as an Expressible Handle for Bioconjugations

Dillon T. Flood, Jordi C.J. Hintzen, Chenxi Lu, Philip A. Cistrone, Jason Chen, Takanori Otomo, Philip Dawson

Posted

Apr 21, 2020

10.26434/chemrxiv.12016314.v2

Organic Chemistry

Working Paper

Synthesis and Mechanistic Interrogation of Ginkgo biloba Chemical Space en route to (–)-Bilobalide

Robert Demoret, Meghan Baker, Masaki Ohtawa, Shuming Chen, Ching-Ching Lam, Stefano Forli, Kendall N Houk, Ryan Shenvi

Posted

Apr 21, 2020

10.26434/chemrxiv.12132939.v2

Theoretical and Computational Chemistry

Working Paper

NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems

Jun Zhang, Vassiliki-Alexandra Glezakou, Roger Rousseau, Manh-Thuong Nguyen

Posted

Apr 21, 2020

10.26434/chemrxiv.11302301.v2

Organic Chemistry

Working Paper

Tri- and Tetrameric Proanthocyanidins with Dentin Bioactivities from Pinus massoniana

Bin Zhou, Yvette Alania, Mariana Reis, Rasika Phansalkar, Joo-Won Nam, James McAlpine, Shao-Nong Chen, Ana K. Bedran-Russo, Guido Pauli

Posted

Apr 21, 2020

10.26434/chemrxiv.12055389.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Evaluation of Reaction Between 2,4-Thiazolidinedione and P-Methoxybenzaldehyde in Microreactors for Production of Drugs for Treatment of Diabetes Mellitus Type 2

Rodrigo Vieira, Harrson Santana, João Silva Jr., Paula Meira, Gabriel Bressan, Osvaldir Pereira Taranto, Paulo Calvo, Mauri Palma

Posted

Apr 21, 2020

10.26434/chemrxiv.12142275.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Counter-Currently Operated Reactive Extractor with Additively Manufactured Enzyme Carrier Structure

Niclas Büscher, Claas Spille, John Kracht, Giovanni Sayogo, Ayad Dawood, Maria Maiwald, Dirk Herzog, Michael Schlüter, Andreas Liese

Posted

Apr 21, 2020

10.26434/chemrxiv.12152679.v1

Theoretical and Computational Chemistry

Working Paper

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Posted

Apr 21, 2020

10.26434/chemrxiv.9938969.v3

Organic Chemistry

Working Paper

Hydroarylation of N-Allenyl Derivatives Catalyzed by Copper

Florian Monnier, Racha Abdine, Lucas Pages, Marc Taillefer

Posted

Apr 21, 2020

10.26434/chemrxiv.12152631.v1

Theoretical and Computational Chemistry

Working Paper

A Deep-Learning Approach Toward Rational Molecular Docking Protocol Selection

Jose Jimenez-Luna, Alberto Cuzzolin, Giovanni Bolcato, Mattia Sturlese, Stefano Moro

Posted

Apr 21, 2020

10.26434/chemrxiv.12155076.v1

Biological and Medicinal Chemistry

Working Paper

Structural Similarity of SARS-CoV2 Mpro and HCV NS3/4A Proteases Suggests New Approaches for Identifying Existing Drugs Useful as COVID-19 Therapeutics

Khushboo Bafna, Robert M. Krug, Gaetano Montelione

Posted

Apr 21, 2020

10.26434/chemrxiv.12153615.v1

Organic Chemistry

Working Paper

Mechanochemical Reactions of Cocrystals: Comparing Theory with Experiment in Making and Breaking Halogen Bonds in Solid State

Filip Topic, Mihails Arhangelskis, Poppy Hindle, Ricky Tran, Andrew Morris, Dominik Cincic, Tomislav Friscic

Posted

Apr 21, 2020

10.26434/chemrxiv.12153339.v1

Materials Science

Working Paper

MOF-Mediated Synthesis of Supported Fe-doped Pd Nanoparticles under Mild Conditions for Magnetically Recoverable Catalysis

Guillermo Minguez Espallargas, Mohanad D. Darawsheh, Dr. Mónica Giménez Marqués, Marcelo E. Domine, Pascual Oña-Burgos, jaime mazario, Debora M. Meira, christian lopes, Jordan Martinez

Posted

Apr 21, 2020

10.26434/chemrxiv.12151809.v1

Biological and Medicinal Chemistry

Working Paper

Novel Structural Mechanism of Glutathione as a Potential Peptide Inhibitor to the Main Protease (Mpro): CoviD-19 Treatment, Molecular Docking and SAR Study

Abderahmane LINANI, Khedidja BENAROUS, Mohamed Yousfi

Posted

Apr 21, 2020

10.26434/chemrxiv.12153021.v1

Physical Chemistry

Working Paper

The Solid-State Emission of Bilirubin

Ahmed El-Zohry, Taha Ahmed, Burkhard Zietz

Posted

Apr 21, 2020

10.26434/chemrxiv.12152979.v1

Inorganic Chemistry

Working Paper

Functionalization of Bis-Diazaphospholene P-P Bonds with Diverse Electrophiles

Blake S. N. Huchenski, Katherine N. Robertson, Alex Speed

Posted

Apr 21, 2020

10.26434/chemrxiv.12152835.v1

Organic Chemistry

Working Paper

Quantitative Mapping of Molecular Substituents to Macroscopic Properties Enables Predictive Design of Oligoethyleneglycol-Based Lithium Electrolytes

Bo Qiao, Somesh Mohapatra, Jeffrey Lopez, Graham Leverick, Ryoichi Tatara, Yoshiki Shibuya, Yivan Jiang, Arthur France-Lanord, Jeffrey C. Grossman, Rafael Gomez-Bombarelli, Jeremiah Johnson, Yang Shao-Horn

Posted

Apr 21, 2020

10.26434/chemrxiv.12152820.v1

Biological and Medicinal Chemistry

Working Paper

Drug Repurposing of Approved Drugs Elbasvir, Ledipasvir, Paritaprevir, Velpatasvir, Antrafenine and Ergotamine for Combating COVID19

Vishal Mevada, Pravin Dudhagara, Himani Gandhi, Nilam Vaghamshi, Urvisha Beladiya, Rajesh Patel

Posted

Apr 21, 2020

10.26434/chemrxiv.12115251.v2

Theoretical and Computational Chemistry

Working Paper

Chemical Space Exploration: How Genetic Algorithms Find the Needle in the Haystack

Emilie S. Henault, Maria Harris Rasmussen, Jan H. Jensen

Posted

Apr 21, 2020

10.26434/chemrxiv.12152661.v1

Materials Science

Working Paper

HPM-14, a New Germanosilicate Zeolite with Interconnected Extra-Large Pores Plus Odd-Membered and Small Pores

Zihao Gao, Jian Li, Cong Lin, Alvaro Mayoral, Junliang Sun, Miguel Camblor

Posted

Apr 21, 2020

10.26434/chemrxiv.12155286.v1

Organic Chemistry

Working Paper

Synthesis of Tertiary Amines by Direct Brønsted Acid Catalyzed Reductive Amination

Thanh Vinh Nguyen, Mohanad A. Hussein, An Huy Dinh, Vien Huynh

Posted

Apr 21, 2020

10.26434/chemrxiv.12155394.v1

Biological and Medicinal Chemistry

Working Paper

Half- Sandwich cyclopentadienylruthenium(II) Complexes: A New Antimalarial Chemotype

Sofia Alexandra Milheiro, Joana Gonçalves, Ricardo Lopes, Margarida Madureira, Lis Lobo, Andreia Lopes, Fatima Nogueira, Diana Fontinha, Miguel Prudêncio, Fátima Piedade, Sandra Pinto, Pedro Florindo, Rui Moreira

Posted

Apr 21, 2020

10.26434/chemrxiv.12155178.v1

Biological and Medicinal Chemistry

Working Paper

A Mechanism of Action for Hydroxychloroquine and Azithromycin to Inhibit Coronavirus Disease COVID-19

Charles Schaper

Posted

Apr 21, 2020

10.26434/chemrxiv.12148914.v1

Biological and Medicinal Chemistry

Working Paper

Repurposing FDA-Approved Drugs for COVID-19 Using a Data-Driven Approach

Rodrigo R. R. Duarte, Dennis C. Copertino Jr., Luis P. Iñiguez, Jez L. Marston, Douglas F. Nixon, Timothy R. Powell

Posted

Apr 21, 2020

10.26434/chemrxiv.12148764.v1

Biological and Medicinal Chemistry

Working Paper

A Molecular Logic Gate for the Naked-Eye Detection of Gluthatione or Pyrophosphate with a Nickel Based Bio-Sensor

Thibaud Rossel

Posted

Apr 21, 2020

10.26434/chemrxiv.12097824.v1

Theoretical and Computational Chemistry

Working Paper

Computational Models Identify Several FDA Approved or Experimental Drugs as Putative Agents Against SARS-CoV-2

Tesia Bobrowski, Vinicius Alves, Cleber C. Melo-Filho, Daniel Korn, Scott S. Auerbach, Charles Schmitt, Eugene Muratov, Alexander Tropsha

Posted

Apr 22, 2020

10.26434/chemrxiv.12153594.v1

Agriculture and Food Chemistry

Working Paper

Determining the Geographical Origin of Crude Palm Oil with the Combined Use of GC-IMS Fingerprinting and Chemometrics

Kirstie Goggin, Emma Brodrick, Alfian Nur Wicaksono, James Covington, Antony N Davies, Denis J. Murphy

Posted

Apr 22, 2020

10.26434/chemrxiv.12155499.v1

Biological and Medicinal Chemistry

Working Paper

Compound Collections at KU 1947-2017: Cheminformatic Analysis and Computational Protein Target Prediction

Zachary Pearson, Manvendra Singh, Zarko Boskovic

Posted

Apr 22, 2020

10.26434/chemrxiv.12132618.v1

Biological and Medicinal Chemistry

Working Paper

Is the Rigidity of SARS-CoV-2 Spike Receptor-Binding Motif the Hallmark for Its Enhanced Infectivity? An Answer from All-Atoms Simulations

Angelo Spinello, Andrea Saltalamacchia, Alessandra Magistrato

Posted

Apr 22, 2020

10.26434/chemrxiv.12091260.v3

Catalysis

Working Paper

A Droplet Microfluidic Platform for High-Throughput Photochemical Reactions

Alexandra Sun, Daniel Steyer, Anthony Allen, Emory Payne, Robert Kennedy, Corey Stephenson

Posted

Apr 22, 2020

10.26434/chemrxiv.12123978.v1

Organic Chemistry

Working Paper

Modulation of Charge Transfer by N-Alkylation to Control Photoluminescence Energy and Quantum Yield

Andrew T. Turley, Andrew Danos, Antonio Prlj, Andrew P. Monkman, Basile F.E. Curchod, Paul R. McGonigal, Marc Etherington

Posted

Apr 22, 2020

10.26434/chemrxiv.12159114.v1

Inorganic Chemistry

Working Paper

An NADH-Inspired Redox Mediator Strategy to Promote Second-Sphere Electron and Proton Transfer for Cooperative Electrochemical CO2 Reduction Catalyzed by Iron Porphyrin

Peter T. Smith, Sophia Weng, Christopher Chang

Posted

Apr 22, 2020

10.26434/chemrxiv.12159207.v1

Biological and Medicinal Chemistry

Working Paper

The Effect of ACE2 Inhibitor MLN-4760 on the Interaction of SARS-CoV-2 Spike Protein with Human ACE2: A Molecular Dynamics Study

Babak Nami, Avrin Ghanaeian, Kasra Ghanaeian, Negin Nami

Posted

Apr 22, 2020

10.26434/chemrxiv.12159945.v1

Biological and Medicinal Chemistry

Working Paper

Molecular Docking Studies of N-Acetyl Cysteine, Zinc Acetyl Cysteine and Niclosamide on SARS Cov 2 Protease and Its Comparison with Hydroxychloroquine

Roopa Guthappa

Posted

Apr 22, 2020

10.26434/chemrxiv.12161493.v1

Organic Chemistry

Working Paper

Chemical Fueling Enables Molecular Complexification of Assembly-Driven Self-Replicators

Gael Schaeffer, Elio Mattia, Omer Markovitch, Kai Liu, Andreas S. Hussain, Jim Ottelé, Ankush Sood, Sijbren Otto

Posted

Apr 22, 2020

10.26434/chemrxiv.12162135.v1

Materials Science

Working Paper

Enhancing Photovoltages at p-Type Semiconductors Through a Redox-active Metal-Organic Framework Surface Coating

Anna Beiler, Brian McCarthy, Ben A Johnson, Sascha Ott

Posted

Apr 22, 2020

10.26434/chemrxiv.12154812.v1

Archive April 2020

Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

Pyclen Based Ln(III) Complexes as Highly Luminescent Bioprobes for in Vitro and in Vivo 1P and 2P Bioimaging Applications

Solution chemistry effects on the solvation shell of metal ions

In Silico Identification and Docking-Based Drug Repurposing Against the Main Protease of SARS-CoV-2, Causative Agent of COVID-19

Isoreticular Linker Substitution in Conductive Metal–Organic Frameworks with Through-Space Transport Pathways

A Microfluidic Sensing System with a Multichannel Surface Plasmon Resonance Chip: Damage-free Characterization of Cells by Pattern Recognition

Discovery and Biocatalytic Application of a PLP-Dependent Amino Acid γ-Substitution Enzyme that Catalyzes C-C Bond Formation

Impact of Binding to the Multidrug Resistant Regulator Protein LmrR on the Photo-Physics and -Chemistry of Photosensitizers

Small Crown-Ether Complexes as Molecular Models for Dihydrogen Adsorption in Undercoordinated Extraframework Cations in Zeolites

Beta-PdBi2 Monolayer: Two-Dimensional Topological Metal with Superior Catalytic Activity for Carbon Dioxide Electroreduction to Formic Acid

Double Ring-Closing Approach for the Synthesis of 2,3,6,7-Substituted Anthracene Derivatives

Influence of VC and FEC Additives on Interphase Properties of Carbon in Li-Ion Cells Investigated by Combined EIS & EQCM-D

Ligand Field-Actuated Non-Innocence of Acetylacetonate

Biodegradable Poly(ester) Urethane Acrylate Resins for Digital Light Processing: From Polymer Synthesis to 3D Printed Tissue Engineering Constructs

Copper-Graphene-TiO2 Hybrid Materials for Photocatalytically Assisted H2 Generation

An Asymmetric Mechanism in a Symmetric Molecular Machine

PhotoAffinity Bits: A Photoaffinity-Based Fragment Screening Platform for Efficient Identification of Protein Ligands

Palladium-Catalysed C–F Alumination of Fluorobenzenes: Mechanistic Diversity and Origin of Selectivity

Continuous and Scalable Synthesis of a Porous Organic Cage by Twin Screw Extrusion (TSE)

Suzuki–Miyaura cross-coupling for chemoproteomic applications

Driving Torsion Scans with Wavefront Propagation

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

Intramolecular Proton Transfer in the Isomerization of Hydroxyacetone: A Detailed Characterization Based on Reaction Force Analysis and the Bond Fragility Spectrum

Identification of Compounds from Nigella Sativa as New Potential Inhibitors of 2019 Novel Coronasvirus (Covid-19): Molecular Docking Study.

Synthetic Routes to Novel Fluorogenic Pyronins and Silicon Analogs with Far-Red Spectral Properties and Enhanced Aqueous Stability

Targeted Protein Degradation via a Covalent Reversible Degrader Based on Bardoxolone

Kinetic Versus Thermodynamic Metalation Enables Synthesis of Isostructural Homo- and Heterometallic Trinuclear Clusters

Synthesis of an Oxathiolane Drug Substance Intermediate Guided by Constraint Driven Innovation

A CONTINUOUS FLOW SULFURYL CHLORIDE BASED REACTION – SYNTHESIS OF A KEY INTERMEDIATE IN A NEW ROUTE TOWARD EMTRICITABINE AND LAMIVUDINE

Machine-Learning Coupled Cluster Properties through a Density Tensor Representation

Room temperature Palladium-Catalyzed C─H Functionalization of Benzothiazole with Iodo(Hetero)Arenes

Fe-Catalyzed Conjunctive Cross-Couplings of Unactivated Alkenes with Grignard Reagents

Two-Phase Synthesis of Taxol®

Silicon incorporation in polymethine dyes

Ligand-Controlled Regiodivergent Palladium-Catalyzed Hydrogermylation of Ynamides

Polyamorphism Mirrors Polymorphism in the Liquid–Liquid Transition of a Molecular Liquid

Nanocrystals of Lead Chalcohalides: A Series of Kinetically Trapped Metastable Nanostructures

Systemic in Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server

In Silico Analysis of Intermediate Hosts and Susceptible Animals of SARS-CoV-2

Molecular Packaging of Biocatalysts Using a Robust Protein Cage

Chemical to Electrical Transduction using Fuel Cell Powered Organic Electrochemical Transistors

Incorporating Functionalized Cellulose to Increase the Toughness of Covalent Adaptable Networks

Molecular Docking Reveals the Potential of Aliskiren, Dipyridamole, Mopidamol, Rosuvastatin, Rolitetracycline and Metamizole to Inhibit COVID-19 Virus Main Protease

Thermoelasticity in Organic Semiconductors Determined with Terahertz Spectroscopy and Quantum Quasi-Harmonic Simulations

Ultrafast Exciton Dynamics in Two Dimensional Covalent Organic Frameworks Reveals Size Dependence to Exciton Diffusion

T Cell Epitope-Based Vaccine Design for Pandemic Novel Coronavirus 2019-nCoV

2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions

Nacre-like Alumina Composites Based on Heteroaggregation

Direct Synthesis of Unprotected 2-Azidoamines from Alkenes via an Iron-Catalyzed Difunctionalization Reaction

Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Properties and Molecular Nonlinearity

Nanorobots Sense Local Physiochemical Heterogeneities of Tumor Matrisome

Supramolecular Encapsulation of Small-Ultra Red Fluorescent Proteins in Virus-Like Nanoparticles for Non-Invasive In Vivo Imaging Agents

NMR-TS: De Novo Molecule Identification from NMR Spectra

Increasing the Functional Group Diversity in Helical β-Peptoids: Achievement of Solvent- and pH-Dependent Folding

A Mild and Simple Method for Making MIDA Boronates

Computational design of ACE2-based short peptide inhibitors of SARS-CoV-2

Discovery of Aptamers Targeting Receptor-Binding Domain of the SARS-CoV-2 Spike Glycoprotein

Photo-Electrochemical Properties of CuO–TiO2 Heterojunctions for Glucose Sensing

[(MeCN)Ni(CF3)3]1– and [Ni(CF3)4]2– : Foundations Towards the Development of Trifluoromethylations at Unsupported Nickel

PolypharmDB, a Deep Learning-Based Resource, Quickly Identifies Repurposed Drug Candidates for COVID-19

Evaluation of Flavonoids as 2019-nCoV Cell Entry Inhibitor Through Molecular Docking and Pharmacological Analysis

Blood Retention and Antigenicity of Polycarboxybetaine-Modified Liposomes

London Dispersion Governs the Interaction Mechanism of Small Polar and Non-Polar Molecules in Metal-Organic Frameworks

Expedient Method for Direct Mono-amidation of Phosphonic and Phosphoric Acids

Posttranscriptional Site-Directed Spin Labeling of Large RNAs with an Unnatural Base Pair System Under Non-Denaturing Conditions

Synthesis and Spectral Properties of 6'-Triazolyl-Dihydroxanthene-Hemicyanine Fused Near-Infrared Dyes

Activation and Functionalization of C–C σ-Bonds of Alkylidene Cyclopropanes at Main Group Centers

The influence of water in the synthesis of Zr-based metal-organic framework UiO-66: isolation and reactivity of the new species [ZrCl(OH)2(DMF)2]Cl

General Cluster Sorption Isotherm

Probing the 14-3-3 Isoform-Specificity Profile of Interactions Stabilized by Fusicoccin A

General Screening of Surface Alloys for Catalysis

Dinuclear Complexes of Flexidentate Pyridine-Substituted Formazanate Ligands

On the Basis Set Selection for Calculations of Core-Level States: Different Strategies to Balance Cost and Accuracy

Catalyst Deactivation Processes During 1-Hexene Polymerization

Factorial Design of Experiments for Optimization of Photocatalytic Degradation of Tartrazine by Zinc Oxide (ZnO) Nanorods with Different Aspect Ratios

A NOVEL COMPUTATIONALLY DESIGNED DRUG TO TREAT THE COVID -19 PANDEMIC

Discovery of New Hydroxyethylamine Analogs Against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation and Structure-Activity Relationship Studies

Natural Product Compounds in Alpinia officinarum and Ginger are Potent SARS-CoV-2 Papain-like Protease Inhibitors

Contribution to the Improvement of an Oral Formulation of Niclosamide, an Antihelmintic Drug Candidate for Repurposing in SARS-CoV-2 and Other Viruses