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Analytical Chemistry

Working Paper

Nanoplastic Sizes and Numbers: Quantification by Single Particle Tracking

Robert Molenaar, Swarupa Chatterjee, Mireille M. A. E Claessens, Christian Blum

Posted

Jun 01, 2020

10.26434/chemrxiv.12383270.v1

Organic Chemistry

Working Paper

Thermodynamics and Kinetics of Protonated Merocyanine Photoacids in Water

Cesare Berton, Daniel Maria Busiello, Stefano Zamuner, Euro Solari, Rosario Scopelliti, Farzaneh Fadaei Tirani, Kay Severin, Cristian Pezzato

Posted

Jun 01, 2020

10.26434/chemrxiv.12383768.v1

Earth, Space, and Environmental Chemistry

Working Paper

Influence of Parquet Flooring on the Indoor Air Quality of Private Residence: A Case Study

Swaraj Paul

Posted

Jun 01, 2020

10.26434/chemrxiv.12383888.v1

Biological and Medicinal Chemistry

Working Paper

Evolutionary Relationships and Sequence-Structure Determinants in Human SARS Coronavirus-2 Spike Proteins for Host Receptor Recognition

Lalitha Guruprasad

Posted

Jun 01, 2020

10.26434/chemrxiv.12190449.v2

Organic Chemistry

Working Paper

Silver-Catalyzed Enantioselective Propargylic C–H Bond Amination Through Rational Ligand Design

minsoo ju, Emily Zerull, Jessica Roberts, Minxue Huang, Jennifer Schomaker

Posted

Jun 01, 2020

10.26434/chemrxiv.12373262.v3

Organic Chemistry

Working Paper

Multiconfigurational Static and Dynamic Calculations Explain Tricyclo[4,2,0,02,5]octa-3,7-diene Photochemistry

Jingbai Li, Steven Lopez

Posted

Jun 01, 2020

10.26434/chemrxiv.12385940.v1

Biological and Medicinal Chemistry

Working Paper

The Preliminary Study on the Mechanism about Piperine Regulating the Knee Osteoarthritis Based on Network Pharmacological Methods

Hao Zhang, Lianshun Wang, Xiaona Liu, Yixin Cao, Tingqi Zhao, Qinyan Yao, Wuriliga Yue, Lan Wu

Posted

Jun 01, 2020

10.26434/chemrxiv.12388997.v1

Inorganic Chemistry

Working Paper

Selective Electrocatalytic Reduction of Nitrogen to Hydrazine Using a Trinuclear Nickel Complex

Paramita Saha, Sk Amanullah, Abhishek Dey

Posted

Jun 01, 2020

10.26434/chemrxiv.12386144.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Insights into Kinetics of Magnesium Removal by Titain Yellow Supported on Classic Thiourea-Formaldehyde Resin

Khalid Elwakeel

Posted

Jun 01, 2020

10.26434/chemrxiv.12387194.v1

Materials Science

Working Paper

Boosting Fast and Stable Potassium-ion Storage by Synergistic Interlayer and Pore-structure Engineering

Deping Li, Qing Sun, Yamin Zhang, Xinyue Dai, Fengjun Ji, kaikai Li, Qunhui Yuan, Xingjun Liu, Lijie Ci

Posted

Jun 01, 2020

10.26434/chemrxiv.12386126.v1

Biological and Medicinal Chemistry

Working Paper

Druggability for COVID19 – in Silico Discovery of Potential Drug Compounds Against Nucleocapsid (N) Protein of SARS-CoV-2

Manisha Ray, Saurav Sarkar, Surya Narayan Rath

Posted

Jun 01, 2020

10.26434/chemrxiv.12387290.v1

Catalysis

Working Paper

Tuning the Water Reduction Through Controlled Nanoconfinement Within an Organic Liquid Matrix

Nicolas Dubouis, Alessandra Serva, Roxanne Berthin, Guillaume Jeanmairet, Benjamin Porcheron, Elodie Salager, Mathieu Salanne, Alexis Grimaud

Posted

Jun 01, 2020

10.26434/chemrxiv.11926293.v2

Theoretical and Computational Chemistry

Working Paper

Transition between [R]- and [S]-Stereoisomers without Bond Breaking

Shampa Raghunathan, Komal Yadav, V. C. Rojisha, Tanashree Jaganade, V. Prathyusha, Swetha Bikkina, Upakarasamy Lourderaj, U. Deva Priyakumar

Posted

Jun 01, 2020

10.26434/chemrxiv.8010311.v2

Organic Chemistry

Working Paper

Multiconfigurational Dynamics Explain Photochemical Reactivity and Torquoselectivity Towards Fluorinated Polyacetylenes

Jordan Cox, Steven Lopez

Posted

Jun 01, 2020

10.26434/chemrxiv.11980827.v2

Physical Chemistry

Working Paper

Self-Assembly of a Chiral Cubic Three-Connected Net from the High Symmetry Molecules C60 and SnI4

Daniel B. Straus, Robert J. Cava

Posted

Jun 01, 2020

10.26434/chemrxiv.12196788.v2

Theoretical and Computational Chemistry

Working Paper

Natural Compounds as Inhibitors of SARS-CoV-2 Main Protease (3CLpro): A Molecular Docking and Simulation Approach to Combat COVID-19

Md Tabish Rehman, Mohamed F AlAjmi, Afzal Hussain

Posted

Jun 01, 2020

10.26434/chemrxiv.12362333.v2

Physical Chemistry

Working Paper

Structures of Self-Assembled n-Alkanethiols on Gold by Reflection High-Energy Electron Diffraction

Mithun Ghosh, Ding-Shyue Yang

Posted

Jun 01, 2020

10.26434/chemrxiv.12398552.v1

Catalysis

Working Paper

CO2 Assisted Ethane Oxidative Dehydrogenation over MoO3 and V2O5 Catalysts Supported on Reducible CeO2-TiO2

Thu D. Nguyen, Fuat E. Celik, George Tsilomelekis

Posted

Jun 01, 2020

10.26434/chemrxiv.12397910.v1

Theoretical and Computational Chemistry

Working Paper

Multi-Objective De Novo Molecular Design of Organic Structure-Directing Agents for Zeolites Using Nature-Inspired Ant Colony Optimization

Koki Muraoka, Watcharop Chaikittisilp, Tatsuya Okubo

Posted

Jun 01, 2020

10.26434/chemrxiv.12400631.v1

Theoretical and Computational Chemistry

Working Paper

Structural Factors Determining the Absorption Spectrum of Channelrhodopsins: A Case Study of the Chimera C1C2

Suliman Adam, Christian Wiebeler, Igor Schapiro

Posted

Jun 01, 2020

10.26434/chemrxiv.12400676.v1

Theoretical and Computational Chemistry

Working Paper

Structural Analysis of COVID-19 Main Protease and its Interaction with the Inhibitor N3

Tika Ram Lamichhane, Madhav Prasad Ghimire

Posted

Jun 01, 2020

10.26434/chemrxiv.12400604.v1

Physical Chemistry

Working Paper

Multiscale Modeling of Molecular Structure and Optical Properties of Complex Supramolecular Aggregates

Anna S. Bondarenko, Ilias Patmanidis, Riccardo Alessandri, Paulo C. T. Souza, Thomas L.C. Jansen, Alex H. de Vries, Siewert-Jan Marrink, Jasper Knoester

Posted

Jun 01, 2020

10.26434/chemrxiv.12279956.v1

Organic Chemistry

Working Paper

Design and Scalable Synthesis of Novel N-Alkyl-Hydroxylamine Reagents for the Direct, Fe-Catalyzed Installation of Medicinally Relevant Amines

Eric Falk, Szabolcs Makai, Tristan Delcaillau, Laura Gürtler, Bill Morandi

Posted

Jun 01, 2020

10.26434/chemrxiv.12389585.v1

Organic Chemistry

Working Paper

Nicotinamide: Seven New Polymorphic Structures Revealed by Melt Crystallization and Crystal Structure Prediction

Xizhen Li, Xiao Ou, Bingquan Wang, Haowei Rong, Bing Wang, Chao Chang, Baimei Shi, Lian Yu, Ming Lu

Posted

Jun 01, 2020

10.26434/chemrxiv.12387452.v1

Catalysis

Working Paper

Photocatalytic Aided Removal of Nitrogen Oxides and VOCs from Outdoor Environment: Graphene as a Highway for Electron Mobility in TiO2 Nanoparticles

David Maria Tobaldi, Dana Dvoranova, Luc Lajaunie, nejc rozman, Bruno Figueiredo, Maria Paula Seabra, andrijana sever skapin, José Calvino, Vlasta Brezova, Joao Antonio Labrincha

Posted

Jun 01, 2020

10.26434/chemrxiv.12389264.v1

Biological and Medicinal Chemistry

Working Paper

Transition Structures Between Unbound and Bound SARS-CoV-2 Spike Protein to Human ACE2: Potential Targets for Drug Design

Nicola Zanna

Posted

Jun 01, 2020

10.26434/chemrxiv.12385967.v1

Biological and Medicinal Chemistry

Working Paper

Computationally Assisted Design of High Signal-to-Noise Photoinduced Electron Transfer-Based Voltage-Sensitive Dyes

Rishikesh Kulkarni, Anneliese Gest, Chun Kei Lam, Benjamin Raliski, Feroz James, Maroof Adil, David Schaffer, Yi Wang, Evan Miller

Posted

Jun 02, 2020

10.26434/chemrxiv.12401753.v1

Theoretical and Computational Chemistry

Working Paper

In Search of Molecular Ions for Optical Cycling: A Difficult Road

Maxim Ivanov, Thomas-C. Jagau, Guo-Zhu Zhu, Eric R. Hudson, Anna Krylov

Posted

Jun 02, 2020

10.26434/chemrxiv.12401150.v1

Theoretical and Computational Chemistry

Working Paper

Decoding the Proteome of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) for Cell-Penetrating Peptides Involved in Pathogenesis or Applicable as Drug Delivery Vectors

Shiva Hemmati, Yasaman Behzadipour, Mahdi Haddad

Posted

Jun 02, 2020

10.26434/chemrxiv.12401306.v1

Polymer Science

Working Paper

Supramolecular Behaviour and Fluorescence of Rhodamine-Functionalised ROMP Polymer

Lee Birchall, Sara Shehata, Sean McCarthy, Helena J. Shepherd, Ewan Clark, Christopher Serpell, Stefano Biagini

Posted

Jun 02, 2020

10.26434/chemrxiv.12401921.v1

Organic Chemistry

Working Paper

Efficient Reduction of Electron-Deficient Alkenes Enabled by a Photoinduced Hydrogen Atom Transfer

Xacobe Cambeiro, Natalia A. Larionova, Jun Miyatake Ondozabal

Posted

Jun 02, 2020

10.26434/chemrxiv.12380330.v2

Analytical Chemistry

Working Paper

Conformal Coating of Orthopedic Plates with X-Ray Scintillators and pH Indicators for X-Ray Excited Luminescence Chemical Imaging Through Tissue.

Unaiza Uzair, Chloe Johnson, Shayesteh Beladi-Behbahani, Donald Benza, Yash Raval, Meenakshi Ranasinghe, Gretchen Schober, Tzuen-Rong Tzeng, Jeffrey Anker

Posted

Jun 02, 2020

10.26434/chemrxiv.12374900.v2

Biological and Medicinal Chemistry

Working Paper

Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease

Son Tung Ngo, Ngoc Quynh Anh Pham, Ly Le, Duc-Hung Pham, Van Vu

Posted

Jun 02, 2020

10.26434/chemrxiv.12111297.v2

Inorganic Chemistry

Working Paper

Breaching the Axial Limits in Ln(III) Single-Ion Magnets Using External Electric Field

Arup Sarkar, Rajaraman Gopalan

Posted

Jun 02, 2020

10.26434/chemrxiv.12403124.v1

Organic Chemistry

Working Paper

Assessment of the Organocatalytic Activity of Chiral L-Proline-Based Deep Eutectic Solvents Based on their Structural Features

Matteo Tiecco, Diego Alonso, Diego Ros Ñíguez, Gianluca Ciancaleoni, Gabriela Guillena, Diego J. Ramón, Alberto Apio Bonillo, Raimondo Germani

Posted

Jun 02, 2020

10.26434/chemrxiv.12403145.v1

Biological and Medicinal Chemistry

Working Paper

Drug Repurposing of Allophenylnorstatine Containing HIV-Protease Inhibitors Against SARS-CoV-2 Mpro: Insights from Molecular Dynamics Simulations and Binding Free Energy Estimations

Jiban Jyoti Dash, Priyanka Purohit, Jules Tshishimbi Muya, Biswa Ranjan Meher

Posted

Jun 02, 2020

10.26434/chemrxiv.12402545.v1

Analytical Chemistry

Working Paper

ProtyQuant: Comparing Label-Free Shotgun Proteomics Datasets Using Accumulated Peptide Probabilities

Robert Winkler

Posted

Jun 02, 2020

10.26434/chemrxiv.12404363.v1

Theoretical and Computational Chemistry

Working Paper

MetalWalls: A Classical Molecular Dynamics Software Dedicated to the Simulation of Electrochemical Systems

Abel Marin-Laflèche, Matthieu Haefele, Laura Scalfi, Alessandro Coretti, Thomas Dufils, Guillaume Jeanmairet, Stewart Reed, Alessandra Serva, Roxanne Berthin, Camille Bacon, Sara Bonella, Benjamin Rotenberg, Paul Anthony Madden, Mathieu Salanne

Posted

Jun 02, 2020

10.26434/chemrxiv.12389777.v1

Organic Chemistry

Working Paper

Minimizing HCN in DIC/Oxyma Mediated Amide Bond Forming Reactions

Marion Erny, Marika Lundqvist, Jon H. Rasmussen, Olivier Ludemann-Hombouger, Frédéric Bihel, Jan Pawlas

Posted

Jun 02, 2020

10.26434/chemrxiv.12404252.v1

Biological and Medicinal Chemistry

Working Paper

Virtual Screening of Naturally Occurring Antiviral Molecules for SARS-CoV-2 Mitigation Using Docking Tool on Multiple Molecular Targets

Shiwani Rana, Sanjay Sharma, Kalyan Sundar Ghosh

Posted

Jun 02, 2020

10.26434/chemrxiv.12403940.v1

Nanoscience

Working Paper

Interactions between Ultrastable Na4Ag44(SR)30 Nanoclusters and Coordinating Solvents: Uncovering the Atomic-scale Mechanism

Daniel M. Chevrier, Brian E. Conn, Bo Li, De-En Jiang, Terry P. Bigioni, Amares Chatt, Peng Zhang

Posted

Jun 03, 2020

10.26434/chemrxiv.12407117.v1

Organic Chemistry

Working Paper

Direct Synthesis of Cyclopropanes from Gem-Dialkyl Groups Through Double C–H Activation

Antonin Clemenceau, Pierre Thesmar, Maxime Gicquel, Alexandre Le Flohic, Olivier Baudoin

Posted

Jun 03, 2020

10.26434/chemrxiv.12408839.v1

Analytical Chemistry

Working Paper

Identification of Phosphatidylcholine Isomers in Imaging Mass Spectrometry Using Gas-Phase Charge Inversion Ion/Ion Reactions

Jonathan T. Specker, Steve L. Van Orden, Mark. E. Ridgeway, Boone Prentice

Posted

Jun 03, 2020

10.26434/chemrxiv.12408581.v1

Physical Chemistry

Working Paper

Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

Olga Egorova, Roohollah Hafizi, David C. Woods, Graeme Day

Posted

Jun 03, 2020

10.26434/chemrxiv.12407831.v1

Analytical Chemistry

Working Paper

An Ion Mobility-Mass Spectrometry Imaging Workflow

Daniela Mesa Sanchez, Steve Creger, Veerupaksh Singla, Ruwan T. Kurulugama, John Fjeldsted, Julia Laskin

Posted

Jun 03, 2020

10.26434/chemrxiv.12408083.v1

Physical Chemistry

Working Paper

Kinetic Modeling of Ammonia Decomposition at CVD Conditions

Karl Rönnby, Henrik Pedersen, Lars Ojamäe

Posted

Jun 03, 2020

10.26434/chemrxiv.12408905.v1

Energy

Working Paper

Industry-applicable, efficient hydrogen evolution reaction through an interface-activated bimetallic electrode with seawater photolysis in alkaline media

Ashwani Kumar, Viet Quoc Bui, Jinsun Lee, Amol R. Jadhav, Yoseph Whang, Min Gyu Kim, Yoshiyuki Kawazoe, Hyoyoung Lee

Posted

Jun 03, 2020

10.26434/chemrxiv.12380726.v1

Earth, Space, and Environmental Chemistry

Working Paper

Influence of Solar Activity on Water Clusters. Annual Variations 2015-2019

Igor Shevchenko

Posted

Jun 03, 2020

10.26434/chemrxiv.12407288.v1

Biological and Medicinal Chemistry

Working Paper

Identification of promising drug candidates against Non-Structural Protein 15 (NSP15) from SARS-CoV-2: an in silico assisted drug-repurposing studies

Rameez Jabeer Khan, Rajat Kumar Jha, Ekampreet Singh, Monika Jain, Gizachew Muluneh Amera, Rashmi Prabha Singh, Jayaraman Muthukumaran, Amit Kumar Singh

Posted

Jun 03, 2020

10.26434/chemrxiv.12407711.v1

Biological and Medicinal Chemistry

Working Paper

In Silico Analyses of Immune System Protein Interactome Network, Single-Cell RNA Sequencing of Human Tissues, and Artificial Neural Networks Reveal Potential Therapeutic Targets for Drug Repurposing Against COVID-19

Andrés López-Cortés, Patricia Guevara-Ramírez, Nikolaos C Kyriakidis, Carlos Barba-Ostria, Ángela León Cáceres, Santiago Guerrero, Cristian Robert Munteanu, Eduardo Tejera, Esteban Ortiz-Prado, Doménica Cevallos-Robalino, Ana María Gómez J., Katherine Simbaña-Rivera, Adriana Granizo-Martínez, Gabriela Pérez-M, Jennyfer M. García-Cárdenas, Ana Karina Zambrano, Silvana Moreno, Yunierkis Pérez-Castillo, Alejandro Cabrera-Andrade, Lourdes Puig San Andrés, Carolina Proaño-Castro, Jhomayra Bautista, Nelson Varela, Luis Abel Quiñones, Cesar Paz-y-Miño

Posted

Jun 03, 2020

10.26434/chemrxiv.12408074.v1

Biological and Medicinal Chemistry

Working Paper

Peptidyl Acyloxymethyl Ketones as Activity-Based Probes for the Main Protease of SARS-CoV-2

Merel Van de Plassche, Marta Barniol-Xicota, Steven Verhelst

Posted

Jun 03, 2020

10.26434/chemrxiv.12408548.v1

Organic Chemistry

Working Paper

Synthesis of Decaarylanthracene with Nine Different Substituents

Takashi Asako, Shin Suzuki, Shuhei Tanaka, Eisuke Ota, Junichiro Yamaguchi

Posted

Jun 03, 2020

10.26434/chemrxiv.12410093.v1

Catalysis

Working Paper

Poison or Promoter? Investigating the Dual-Role of Carbon Monoxide in Pincer-Iridium-Based Alkane Dehydrogenation Systems via Operando Diffuse Reflectance Infrared Fourier Transform Spectroscopy

Boris Sheludko, Cristina Castro, Alan Goldman, Fuat E. Celik

Posted

Jun 03, 2020

10.26434/chemrxiv.12402590.v2

Organic Chemistry

Working Paper

In Silico Rationalisation of Selectivity and Reactivity in Pd-Catalysed C-H Activation Reactions

Liwei Cao, Mikhail Kabeshov, Steve Ley, Alexei Lapkin

Posted

Jun 03, 2020

10.26434/chemrxiv.11961354.v2

Biological and Medicinal Chemistry

Working Paper

Targeting SARS-CoV-2 Main Protease by Teicoplanin: A Mechanistic Insight by in Silico Studies

Faizul Azam

Posted

Jun 03, 2020

10.26434/chemrxiv.12408650.v1

Agriculture and Food Chemistry

Working Paper

Quantitative Analysis of Ethyl Carbamate in Distillers Grains Co-products and Bovine Plasma by GC-MS

Linxing Yao, Kaitlyn Maloley, Corey D. Broeckling, Steve Ensley, Scott Crain, Robert Coffey

Posted

Jun 03, 2020

10.26434/chemrxiv.12410597.v1

Organic Chemistry

Working Paper

A Non-alternant Aromatic Belt: Methylene-bridged [6]Cycloparaphenylene Synthesized from Pillar[6]arene

Yuanming Li, Yasutomo Segawa, Akiko Yagi, Kenichiro Itami

Posted

Jun 04, 2020

10.26434/chemrxiv.12415166.v1

Biological and Medicinal Chemistry

Working Paper

Structural insights into the binding modes of viral RNA-dependent RNA polymerases using a function-site interaction fingerprint method for RNA virus drug discovery

zheng zhao, Phil bourne

Posted

Jun 04, 2020

10.26434/chemrxiv.12413360.v1

Theoretical and Computational Chemistry

Working Paper

Three-State-Involving Vibronic Resonance Is a Key to Enhancing Reverse Intersystem Crossing Dynamics of Organoboron-Based Ultrapure Blue Emitters

Inkoo Kim, Kwuang Hyun Cho, Soon Ok Jeon, Won-Joon Son, Dongwook Kim, Young Min Rhee, Inkook Jang, Hyeonho Choi, Dae Sin Kim

Posted

Jun 04, 2020

10.26434/chemrxiv.12413417.v1

Organic Chemistry

Working Paper

Positive/Negative Phototropism: Controllable Molecular Actuators with Different Bending Behavior

Haoran Wang, Jiapeng Liu, Qiyao Li, Jianyu Zhang, Hao Xing, Peifa Wei, Jingbo Sun, Francesco Ciucci, Jacky W. Y. Lam, Ran Lu, Ben Zhong Tang

Posted

Jun 04, 2020

10.26434/chemrxiv.12413459.v1

Biological and Medicinal Chemistry

Working Paper

Proteolysis-Targeting Chimeras (PROTACs) Based on Macrocyclic Tetrapeptides Selectively Degrade Class I Histone Deacetylases 1–3

Martin Roatsch, Anja Vogelmann, Daniel Herp, Manfred Jung, Christian Adam Olsen

Posted

Jun 04, 2020

10.26434/chemrxiv.12416303.v1

Materials Science

Working Paper

Disentangling Second Harmonic Generation from Multiphoton Photoluminescence in Halide Perovskites using Multidimensional Harmonic Generation

Darien Morrow, Matthew Hautzinger, David Lafayette, Jason Scheeler, Lianna Dang, Meiying Leng, Daniel Kohler, Amelia Wheaton, yongping fu, Ilia Guzei, Jiang Tang, Song Jin, John Wright

Posted

Jun 04, 2020

10.26434/chemrxiv.12055440.v2

Physical Chemistry

Working Paper

Exosome-Mimetic Supramolecular Vesicles with Reversible and Controllable Fusion and Fission

Jie Li, KANG PENG, Youmei Li, Jianxing Wang, Jianbing Huang, Yun Yan, Dong Wang, Ben Zhong Tang

Posted

Jun 04, 2020

10.26434/chemrxiv.12408173.v1

Catalysis

Working Paper

Isonitrile Ruthenium and Iron PNP Complexes: Synthesis, Characterization and Catalytic Assessment for Base-Free Dehydrogenative Coupling of Alcohols

Duc Hanh Nguyen, Delphine Merel, Nicolas Merle, Xavier Trivelli, Frederic Capet, Regis Gauvin

Posted

Jun 04, 2020

10.26434/chemrxiv.12411020.v2

Organometallic Chemistry

Working Paper

CO2-Mediated Pd-Catalyzed Stereo- and Regioselective Arylation of Free Allylamines

Vinod Landge, Justin Maxwell, Pratibha Chand-Thakuri, Mohit Kapoor, Evan Diemler, Michael Young

Posted

Jun 04, 2020

10.26434/chemrxiv.11717184.v3

Organic Chemistry

Working Paper

Mild Deprotection of Dithioacetals by TMSCl / NaI Association in CH3CN

Olivier Provot, Yunxin Yao, Guangkuan Zhao, Abdallah Hamze, Mouad Alami

Posted

Jun 04, 2020

10.26434/chemrxiv.12417701.v1

Nanoscience

Working Paper

Detection of Estrogenic Hormones Using Plasmonic Nanostructures

Ili Farhana Mohamad Ali Nasri, Nigel Johnson, Graham Sharp, Richard M. De La Rue, Marc Sorel, Caroline Gauchotte-Lindsay

Posted

Jun 04, 2020

10.26434/chemrxiv.12416423.v1

Inorganic Chemistry

Working Paper

A Platinum(II) Metallonitrene with a Triplet Ground State

Sven Schneider, Jian Sun, Josh Abbenseth, Hendrik verplancke, Martin Diefenbach, Bas de Bruin, David Hunger, christian würtele, Joris van Slageren, Max C. Holthausen

Posted

Jun 04, 2020

10.26434/chemrxiv.12417386.v1

Inorganic Chemistry

Working Paper

Enhancing Cycling Stability of Tungsten Oxide Supercapacitor Electrodes via a Boron Cluster-Based Molecular Cross-Linking Approach

Dahee Jung, Mit Muni, Gustavo Marin, Roshini Ramachandran, Maher F. El-Kady, Tanya Balandin, Richard B. Kaner, Alexander Spokoyny

Posted

Jun 04, 2020

10.26434/chemrxiv.12417872.v1

Inorganic Chemistry

Working Paper

α-Bi2Sn2O7: A Potential Room Temperature n-type Oxide Thermoelectric

Warda Rahim, Jonathan Skelton, David Scanlon

Posted

Jun 04, 2020

10.26434/chemrxiv.12420242.v1

Biological and Medicinal Chemistry

Working Paper

Consensus Virtual Screening of Dark Chemical Matter and Food Chemicals Uncover Potential Inhibitors of SARS-CoV-2 Main Protease

Marisa G. Santibáñez-Morán, Edgar López-López, Fernando D. Prieto-Martínez, Norberto Sánchez-Cruz, Jose L. Medina-Franco

Posted

Jun 04, 2020

10.26434/chemrxiv.12420860.v1

Theoretical and Computational Chemistry

Working Paper

Conformations and Three-Dimensional Structures of Selected SARS-CoV-2 Drug Candidates

Karl Kirschner, Javed Razzaq, Rudolf Berrendorf, Wolfgang Heiden

Posted

Jun 04, 2020

10.26434/chemrxiv.12058959.v4

Catalysis

Working Paper

Pd/FER vs Pd/SSZ-13 Passive NOx Adsorbers: Adsorbate-controlled Location of Atomically Dispersed Pd(II) in FER Determines High Activity and Stability

Konstantin Khivantsev, Xinyi Wei, Libor Kovarik, Nicholas R. Jaegers, Eric D. Walter, Pascaline Tran, Yong Wang, János Szanyi

Posted

Jun 04, 2020

10.26434/chemrxiv.12385577.v1

Earth, Space, and Environmental Chemistry

Working Paper

Thioester Synthesis through Geoelectrochemical CO2 Fixation on Ni Sulfides

Norio Kitadai, Ryuhei Nakamura, Masahiro Yamamoto, Satoshi Okada, Wataru Takahagi, Yuko Nakano, Yoshio Takahashi, Ken Takai, Yoshi Oono

Posted

Jun 04, 2020

10.26434/chemrxiv.12016779.v2

Theoretical and Computational Chemistry

Working Paper

Holistic Prediction of pKa in Diverse Solvents Based on Machine Learning Approach

Qi Yang, Yao Li, Jin-Dong Yang, Yidi Liu, Long Zhang, Sanzhong Luo, Jin-Pei Cheng

Posted

Jun 04, 2020

10.26434/chemrxiv.12421082.v1

Organic Chemistry

Working Paper

A Covalent Organic Cage Compound Acting as a Supramolecular Shadow Mask for the Regioselective Functionalization of C60

Viktoria Leonhardt, Stefanie Fimmel, Ana-Maria Krause, Florian Beuerle

Posted

Jun 05, 2020

10.26434/chemrxiv.12424664.v1

Biological and Medicinal Chemistry

Working Paper

Metal-Chelating Benzothiazole Multifunctional Compounds for the Modulation and 64Cu PET Imaging of Aβ Aggregation

Yiran Huang, Hong-Jun Cho, Nilantha Bandara, Liang Sun, Diana Tran, Buck E. Rogers, Liviu M. Mirica

Posted

Jun 05, 2020

10.26434/chemrxiv.12421196.v1

Theoretical and Computational Chemistry

Working Paper

Hydrophobicity as a Parameter to Quantify Relative Efficacy of Receptor Determinants During Host Virus Interaction

Om Prakash

Posted

Jun 05, 2020

10.26434/chemrxiv.12424376.v1

Biological and Medicinal Chemistry

Working Paper

Successful Design of a Multivalent Bifunctional Chelator for Diagnostic 64Cu PET Imaging in Alzheimer’s Disease

Hong-Jun Cho, Truc T. Huynh, Buck E. Rogers, Liviu M. Mirica

Posted

Jun 05, 2020

10.26434/chemrxiv.12425267.v1

Theoretical and Computational Chemistry

Working Paper

A Computational Protocol to Predict Anti-Kasha Emissions: The Case of Azulene Derivatives

Koen Veys, Daniel Escudero

Posted

Jun 05, 2020

10.26434/chemrxiv.12425372.v1

Biological and Medicinal Chemistry

Working Paper

Identification of β-Strand Mediated Protein-Protein Interaction Inhibitors Using Ligand-Directed Fragment Ligation

Zsófia Hegedüs Zsófia Hegedüs, Fruzsina Hobor, Deborah K. Shoemark, sergio Celis, Lu-Yun Lian, Chi Trinh, Richard Sessions, Thomas Edwards, Andrew Wilson

Posted

Jun 05, 2020

10.26434/chemrxiv.12429569.v1

Inorganic Chemistry

Working Paper

A manganese(II)-Based Responsive Contrast Agent Detects Glucose- Stimulated Zinc Secretion from the Mouse Pancreas and Prostate by MRI.

Sara Chirayil, Veronica Clavijo-Jordan, Andre F. Martins, Namini Paranawithana, James Soundrarajan, Dean Sherry

Posted

Jun 05, 2020

10.26434/chemrxiv.12430082.v1

Biological and Medicinal Chemistry

Working Paper

A Membrane Transporter Determines the Spectrum of Activity of a Potent DNA-Targeted Hybrid Anticancer Agent

Xiyuan Yao, Noah Watkins, Heather Brown-Harding, Ulrich Bierbach

Posted

Jun 05, 2020

10.26434/chemrxiv.12430067.v1

Biological and Medicinal Chemistry

Working Paper

A Comprehensive SARS-CoV-2 Genomic Analysis Identifies Potential Targets for Drug Repurposing

Nithishwer Mouroug Anand, Devang Haresh Liya, Arpit Kumar Pradhan, Nitish Tayal, Abhinav Bansal, Sainitin Donakonda, Ashwin Kumar Jainarayanan

Posted

Jun 05, 2020

10.26434/chemrxiv.12430919.v1

Materials Science

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Reverse Thinking of Aggregation-Induced Emission Principle: Amplifying Molecular Motions to Boost Photothermal Efficiency of Nanofibers

Haoxuan Li, Haifei Wen, Zhijun Zhang, Nan Song, Dong Wang, Ben Zhong Tang

Posted

Jun 05, 2020

10.26434/chemrxiv.12431819.v1

Biological and Medicinal Chemistry

Working Paper

Repurposing of FDA-Approved Toremifene to Treat COVID-19 by Blocking the Spike Glycoprotein and NSP14 of SARS-CoV-2

William R. Martin, Feixiong Cheng

Posted

Jun 05, 2020

10.26434/chemrxiv.12431966.v1

Nanoscience

Working Paper

Origin and Control of Kinetic and Thermodynamic Hysteresis in Clustering of Gold Nanoparticles

Joscha Kruse, Stefan Merkens, Andrey Chuvilin, Marek Grzelczak

Posted

Jun 05, 2020

10.26434/chemrxiv.12434552.v1

Biological and Medicinal Chemistry

Working Paper

Simultaneous Inhibition of Entry and Replication of Novel Corona Virus by Grazoprevir: A Computational Drug Repurposing Study

Santosh Kumar Behera, Nazmina Vhora, Darshan Contractor, Amit Shard, Dinesh Kumar, Kiran Kalia, Alok Jain

Posted

Jun 05, 2020

10.26434/chemrxiv.12434174.v1

Biological and Medicinal Chemistry

Working Paper

Protein-Controlled Actuation of Dynamic Nucleic Acid Networks Using Synthetic DNA Translators

ALESSANDRO BERTUCCI, Alessandro Porchetta, Erica Del Grosso, Tania Patiño, Andrea Idili, Francesco Ricci

Posted

Jun 05, 2020

10.26434/chemrxiv.12424658.v1

Inorganic Chemistry

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Polymeric Encapsulation of a Ruthenium Polypyridine Complex for Tumor Targeted 1- and 2-Photon Photodynamic Therapy

Johannes Karges, Jia Li, Leli Zeng, Hui Chao, Gilles Gasser

Posted

Jun 08, 2020

10.26434/chemrxiv.12436457.v1

Physical Chemistry

Working Paper

Absorption and Circular Dichroism Spectra of Molecular Aggregates with the Full Cumulant Expansion.

Lorenzo Cupellini, Filippo Lipparini, Jianshu Cao

Posted

Jun 08, 2020

10.26434/chemrxiv.12436487.v1

Organic Chemistry

Working Paper

Enantioselective Synthesis of Cyclic Nitrones and Oxime Ethers by Chemoselective Allylic Alkylation of Oximes

Tobias Sandmeier, Erick Carreira

Posted

Jun 08, 2020

10.26434/chemrxiv.12436106.v1

Biological and Medicinal Chemistry

Working Paper

Sequence Analysis and Structure Prediction of SARS-CoV-2 Accessory Proteins 9b and ORF14: Evolutionary Analysis Indicates Close Relatedness to Bat Coronavirus

CHITTARANJAN BARUAH, PAPARI DEVI, DHIRENDRA K SHARMA

Posted

Jun 08, 2020

10.26434/chemrxiv.12424958.v1

Inorganic Chemistry

Working Paper

124I-Radiolabeling of a Au(III)-NHC Complex for in Vivo Biodistribution Studies

Federica Guarra, Alessio Terenzi, Christine Pirker, Rossana Passannante, Dina Baier, Ennio Zangrando, Vanessa Gómez, Tarita Biver, Chiara Gabbiani, Walter Berger, Jordi Llop, Luca Salassa

Posted

Jun 08, 2020

10.26434/chemrxiv.11996970.v2

Organic Chemistry

Working Paper

What Is Discoverable and Why We Need Diversity in Science

Andrei Yudin

Posted

Jun 08, 2020

10.26434/chemrxiv.12436637.v1

Inorganic Chemistry

Working Paper

1- and 2-Photon Phototherapeutic Effects of Ru(II) Polypyridine Complexes in the Hypoxic Centre of Large Multicellular Tumour Spheroids and Tumour-Bearing Mice

Johannes Karges, Shi Kuang, Yih Ching Ong, Hui Chao, Gilles Gasser

Posted

Jun 08, 2020

10.26434/chemrxiv.12440012.v1

Materials Science

Working Paper

Microstructural Control of Polymers Achieved Using Controlled Phase Separation During 3D Printing with Oligomer Libraries: Dictating Drug Release for Personalized Subdermal Implants

Laura Ruiz-Cantu, Gustavo Trindade, Vincenzo Taresco, Zuoxin Zhou, Laurence Burroughs, Elizabeth Clark, Felicity R. A. J. Rose, Morgan Alexander, Christopher Tuck, Richard Hague, Clive Roberts, Derek Irvine, Ricky Wildman

Posted

Jun 08, 2020

10.26434/chemrxiv.12440015.v1

Analytical Chemistry

Working Paper

Assessing Accuracy of an Analytical Method in silico: Application to “Accurate Constant via Transient Incomplete Separation” (ACTIS)

Jean Luc Rukundo, J. C. Yves LeBlanc, Sven Kochmann, Sergey N. Krylov

Posted

Jun 08, 2020

10.26434/chemrxiv.12345644.v2

Energy

Working Paper

Enhanced Densification and Conduction Properties of Li5+xLa3Nb2-xZrxO12 Garnet Solid-State Electrolytes Through Zn Doping on the Nb/Zr Site

Bo Dong, Linhao Li, Xiao Tao, Mark P. Stockham, Chuan Li, Yongliang Li, Yulong Ding, Peter Slater

Posted

Jun 08, 2020

10.26434/chemrxiv.12436736.v1

Biological and Medicinal Chemistry

Working Paper

Prediction of SARS-CoV-2 Main Protease Inhibitors from Several Medicinal Plant Compounds by Drug Repurposing and Molecular Docking Approach.

Sayma Farabi, Nihar Ranjan Saha, Noushin Anika Khan, Md. Hasanuzzaman

Posted

Jun 08, 2020

10.26434/chemrxiv.12440024.v1

Analytical Chemistry

Working Paper

Electrochemical Characteristics of BIS 2062 Carbon Steel Under Simulated Ocean Acidification Scenario

K R DEVIKA, P MUHAMED ASHRAF

Posted

Jun 08, 2020

10.26434/chemrxiv.12441920.v1

Materials Science

Working Paper

Influence of Mechanical, Thermal, and Electrical Perturbations on the Dielectric Behaviour of Guest-Encapsulated HKUST-1 Crystals

Arun Babal, Jin-Chong Tan

Posted

Jun 08, 2020

10.26434/chemrxiv.12442097.v1

Biological and Medicinal Chemistry

Working Paper

Hydrophobicity Revisited: a Molecular Story

David Cavanaugh, Krishnan Chittur

Posted

Jun 08, 2020

10.26434/chemrxiv.12442868.v1

Biological and Medicinal Chemistry

Working Paper

Photoactivatable dihydroalkaloids for cancer theranostics with AIE characteristics

Xia Ling, Letao Huang, Youzhen Li, Qing Wan, Zhiming Wang, Anjun Qin, Meng Gao, Ben Zhong Tang

Posted

Jun 08, 2020

10.26434/chemrxiv.12410213.v1

Theoretical and Computational Chemistry

Working Paper

Virtual Drug Repurposing Study Against SARS-CoV-2 TMPRSS2 Target

Serdar Durdagi

Posted

Jun 09, 2020

10.26434/chemrxiv.12442736.v1

Biological and Medicinal Chemistry

Working Paper

Application of In-Silico Reverse Vaccinology for Designing Multi-Epitope Vaccine Against Coronavirus

Kumar Sharp, Dr. Shubhangi Dange

Posted

Jun 09, 2020

10.26434/chemrxiv.12345653.v1

Theoretical and Computational Chemistry

Working Paper

Pharmacophore Analyses of SARS-CoV-2 Active Main Protease Inhibitors Using Pharmacophore Query and Docking Study

Muhammet Karaman

Posted

Jun 09, 2020

10.26434/chemrxiv.12443276.v1

Biological and Medicinal Chemistry

Working Paper

Total Chemical Synthesis of Aureocin A53, Lacticin Q and Their Enantiomeric Counterparts

Alexander J. Lander, Xuefei Li, Yi Jin, Louis YP Luk

Posted

Jun 09, 2020

10.26434/chemrxiv.12444554.v1

Biological and Medicinal Chemistry

Working Paper

Rationale Based Selection and Prioritization of Antiviral Drugs for COVID-19 Management

Rakesh Joshi, Ashok P. Giri, Mahesh J. Kulkarni, mahesh gupta, Savita Verma, Dhruva Chaudhary, Narendra Deshmukh, Anita Chugh

Posted

Jun 09, 2020

10.26434/chemrxiv.12429629.v1

Catalysis

Working Paper

Mild Organic Base-Catalyzed Primary Alcohol-Selective Aroylation Reaction Using N-Aroylcarbazoles for Underexplored Prodrugs

Yasuaki Morita, Bubwoong Kang, Rubi Nakashima, Yuki Shimizu, Asumi Sakai, Maiko Moriguchi, Yoko Yasuno, Tetsuya Satoh, Tetsuro Shinada, Masaki Kuse

Posted

Jun 09, 2020

10.26434/chemrxiv.12444797.v1

Organic Chemistry

Working Paper

A Modular, Self-Assembling Metallaphotocatalyst for Cross Couplings Using the Full Visible-Light Spectrum

Susanne Reischauer, Volker Strauss, Bartholomäus Pieber

Posted

Jun 09, 2020

10.26434/chemrxiv.12444908.v1

Biological and Medicinal Chemistry

Working Paper

Amentoflavone: A Bifunctional Metal Chelator that Controls the Formation of Neurotoxic Soluble Aβ42 Oligomers

Liang Sun, Anuj K. Sharma, Byung-Hee Han, Liviu M. Mirica

Posted

Jun 09, 2020

10.26434/chemrxiv.12445505.v1

Catalysis

Working Paper

Accessing 1,2-Amino Alcohols and Diols through Photocatalytic Anti-Markovnikov Difunctionalisation of Ene-Carbamates and Enol Ethers

Jerome Waser, Stefano Nicolai, Stephanie G. E. Amos

Posted

Jun 09, 2020

10.26434/chemrxiv.12445577.v1

Biological and Medicinal Chemistry

Working Paper

In-Silico Molecular Docking Show Mitocurcumin can Potentially Block Innate Immune Evasion Mechanism of SARS-CoV-2 and Enhance Viral Load Clearance

Debojyoti Pal, Rahul Checker, Vijay Kutala, Santosh Sandur

Posted

Jun 09, 2020

10.26434/chemrxiv.12439967.v1

Biological and Medicinal Chemistry

Working Paper

A Chemical Perspective to the Anti-Amyloid Action of Compounds and a Nanoparticle Based Assay for Screening Amyloid Inhibitors

Nidhi Gour, Bharti Koshti

Posted

Jun 09, 2020

10.26434/chemrxiv.7819661.v3

Theoretical and Computational Chemistry

Working Paper

Correlation Between Water Molecules Identified in Atomic Models of Beta-Galactosidase Determined by Cryo-EM and X-Ray Crystallography

Florentina Tofoleanu, Lesley Earl, Frank Pickard, Bernard Brooks

Posted

Jun 09, 2020

10.26434/chemrxiv.12449297.v1

Chemical Education

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Statement on Diversity & Inclusion at ChemRxiv [Editorial]

Marshall Brennan, Jessica Rucker, Roheena Anand, Wolfram Koch, Donna Minton, Fumio Nakamura, Mitsuo Sawamoto, Irina Sens, Zhigang Shuai, Sarah Tegen, Emma WIlson

Posted

Jun 10, 2020

10.26434/chemrxiv.12459404.v1

Inorganic Chemistry

Working Paper

Chromate Conversion Coating and Alternatives as Corrosion-Resistant Treatments for Metal Parts

Isaac Omari, Johanne Penafiel, J Scott McIndoe

Posted

Jun 11, 2020

10.26434/chemrxiv.12451208.v1

Organic Chemistry

Working Paper

Highly Luminescent 4-Pyridyl-Extended Dithieno[3,2-b:2′,3′-d]phospholes

Thomas Baumgartner, Paul Demay-Drouhard

Posted

Jun 11, 2020

10.26434/chemrxiv.12455357.v1

Theoretical and Computational Chemistry

Working Paper

In silico Insights on the Allosteric Modulation of the µ-Opioid Receptor and G protein Complex in the Presence of Agonist Ligand BU72 and Potential Positive Allosteric Modulator BMS-986121

Mac Kevin Braza, Ricky Nellas

Posted

Jun 11, 2020

10.26434/chemrxiv.12453533.v1

Physical Chemistry

Working Paper

Communication: On the Stability and Necessary Electrophoretic Mobility of Bare Oil Nanodroplets in Water

Saranya Pullanchery, Sergey Kulik, Halil I. Okur, Hilton. B. de Aguiar, Sylvie Roke

Posted

Jun 11, 2020

10.26434/chemrxiv.12451796.v1

Biological and Medicinal Chemistry

Working Paper

Potential Binding Efficiency of Antiviral Drug Lopinavir Targeted to the Catalytic Dyad, His41 - Cys145 of SARS CoV -2 Main Protease

Muthu Raj S, Manohar M, Mohan M, Ganesh P, Marimuthu K

Posted

Jun 11, 2020

10.26434/chemrxiv.12453644.v1

Materials Science

Working Paper

Violet-Blue Aggregation-Induced Emission Emitters for Non-Doped OLEDs with CIEy Smaller than 0.046

Pengbo Han, Chengwei Lin, Dongge Ma, Anjun Qin, Ben Zhong Tang

Posted

Jun 11, 2020

10.26434/chemrxiv.12445586.v1

Catalysis

Working Paper

Bio- and medicinally compatible α-amino acid modification via merging photo-redox and N-heterocyclic carbene catalysis

Jie Feng, Ding Du, Kuili Zhang, Jian Gao, Tao Lu, Rui Ma, Zhihao Shi

Posted

Jun 11, 2020

10.26434/chemrxiv.12443411.v1

Materials Science

Working Paper

Ultrathin Carbon Nanosheets for Highly-efficient Capacitive K-ion and Zn-ion Storage

Yamin Zhang, Zhongpu Wang, Deping Li, Qing Sun, Kangrong Lai, kaikai Li, Qunhui Yuan, Xingjun Liu, Lijie Ci

Posted

Jun 11, 2020

10.26434/chemrxiv.12413411.v2

Biological and Medicinal Chemistry

Working Paper

Anti Hepatitis C Viral Drugs Remdesivir and Uprifosbuvir Derivatives Are Better Inhibitors of SARS Cov2 RNA-Dependent RNA Polymerase Determined by Docking Studies. .

Pavan Gudipati, Shyamasri Biswas, pankaj goyal

Posted

Jun 11, 2020

10.26434/chemrxiv.12443237.v2

Theoretical and Computational Chemistry

Working Paper

Theoretical Study of the Optical Spectra of SARS-CoV-2 Proteins

Zhuo Li, Jonathan Hirst

Posted

Jun 11, 2020

10.26434/chemrxiv.12451922.v1

Materials Science

Working Paper

Formaldehyde Sensing by Co3O4 Hollow Spheres at Room Temperature

Yang Cao, Yongguang Tu, Jingyu Qian, Yong Yang

Posted

Jun 11, 2020

10.26434/chemrxiv.12436979.v1

Organic Chemistry

Working Paper

Dual Nickel/Palladium-Catalyzed Reductive Cross-Coupling Reactions Between Two Phenol Derivatives

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Posted

Jun 11, 2020

10.26434/chemrxiv.12448970.v1

Theoretical and Computational Chemistry

Working Paper

Computational Method for Simulating Thermoset Polymer Curing and Prediction of Thermophysical Properties

Jeffrey Sanders, Carla E. Estridge, Matthew B Jackson, Thomas JL Mustard, Samuel J. Tucker, David J. Giesen, Stephen Christensen, Andrea Browning, Mathew D. Halls

Posted

Jun 11, 2020

10.26434/chemrxiv.12453989.v1

Inorganic Chemistry

Working Paper

Fast, Accurate Enthalpy Differences in Spin Crossover Crystals from DFT+U

Miriam Ohlrich, Ben Powell

Posted

Jun 11, 2020

10.26434/chemrxiv.12456758.v1

Theoretical and Computational Chemistry

Working Paper

A Method for Accurately Predicting Solvation Structure

Timothy Duignan, Gregory K. Schenter, Christopher J. Mundy, Xiu Song Zhao

Posted

Jun 11, 2020

10.26434/chemrxiv.10288314.v2

Theoretical and Computational Chemistry

Working Paper

A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges.

Braden Kelly, William Smith

Posted

Jun 11, 2020

10.26434/chemrxiv.11522133.v2

Theoretical and Computational Chemistry

Working Paper

Spin-State Dependence of Exchange-Correlation Holes

Julia Brüggemann, Christoph R. Jacob

Posted

Jun 11, 2020

10.26434/chemrxiv.12312269.v3

Physical Chemistry

Working Paper

Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

Le Nhan Pham, Salvy P. Russo

Posted

Jun 11, 2020

10.26434/chemrxiv.12457709.v1

Organic Chemistry

Working Paper

Electrochemical N-Demethylation of 14-Hydroxy Morphinans – Sustainable Access towards Opioid Antagonists

Gabriel Glotz, C. Oliver Kappe, David Cantillo

Posted

Jun 11, 2020

10.26434/chemrxiv.12458573.v1

Biological and Medicinal Chemistry

Working Paper

A New Native Mass Spectrometry Platform Identifies Inhibitors of the HSP90 – HOP Protein-Protein Interaction

Clinton Veale, Mateos-Jimenez, Maria, Michaelone Vaaltyn, Ronel Müller, Matodzi Makhubu, Mahama Alhassan, Beatriz G. de la Torre, Fernando Albericio, C. Logan Mackay, Adrienne L. Edkins, David Clarke

Posted

Jun 11, 2020

10.26434/chemrxiv.12459800.v1

Materials Science

Working Paper

Acceleration of Lipid Reproduction by Emergence of Microscopic Motion

Dhanya Babu, Robert Scanes, Rémi Plamont, Alexander Ryabchun, Federico Lancia, Tibor Kudernac, Stephen P. Fletcher, Nathalie Katsonis

Posted

Jun 12, 2020

10.26434/chemrxiv.12454100.v1

Analytical Chemistry

Working Paper

Development of an Inexpensive Raman-Compatible Substrate for the Construction of a Microarray Screening Platform

Isamar Pastrana-Otero, Sayani Majumdar, Aidan E. Gilchrist, Brittney L. Gorman, Brendan A. C. Harley, Mary L. Kraft

Posted

Jun 12, 2020

10.26434/chemrxiv.12455816.v1

Catalysis

Working Paper

“Green” Catalyst for the Oxygen Reduction Reaction in Ecological Metal-Air Systems

Iliyan Popov, Krum Banov, Yovka Milusheva, Reneta Boukoureshtlieva, Toma Stankulov, Todor Petkov, Tanja Vidaković-Koch, Branimir Banov

Posted

Jun 12, 2020

10.26434/chemrxiv.12409451.v1

Theoretical and Computational Chemistry

Working Paper

Classification of Coffee and Wine with a Microwave Resonator and Deep Learning Machine Technique

Hyo Bong Hong, Jae-Chan Jeong, Hans Joachim Krause

Posted

Jun 12, 2020

10.26434/chemrxiv.12458252.v1

Organic Chemistry

Working Paper

Persistent Organic Room-Temperature Phosphorescence in Cyclohexane-Trans-1,2-Bisphthalimide Derivatives: The Dramatic Impact of Heterochiral vs. Homochiral Interactions

Ludovic Favereau, Cassandre Quinton, Cyril Poriel, Thierry Roisnel, Denis Jacquemin, Jeanne Crassous

Posted

Jun 12, 2020

10.26434/chemrxiv.12458579.v1

Biological and Medicinal Chemistry

Working Paper

Cyclic, Cell-Penetrating Peptides Tailor-Made for the Creation of Peptide Libraries with Intrinsic Cell Permeability

Nicolas A. Abrigo, Kara Dods, Koushambi Mitra, Kaylee Newcomb, Anthony Le, Matthew Hartman

Posted

Jun 12, 2020

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Physical Chemistry

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Marko Melander

Posted

Jun 12, 2020

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Biological and Medicinal Chemistry

Working Paper

Denoising DNA Encoded Library Screens with Sparse Learning

Peter Komar, Marko Kalinic

Posted

Jun 12, 2020

10.26434/chemrxiv.11573427.v3

Materials Science

Working Paper

Reversible Control of Gelatin Hydrogel Stiffness Using DNA Crosslinkers

Alex Buchberger, Harpinder Saini, Kiarash Rahmani Eliato, Ryan Merkley, Yang Xu, Azadeh Zare, Julio Bernal, Robert Ros, Mehdi Nikkhah, Nicholas Stephanopoulos

Posted

Jun 12, 2020

10.26434/chemrxiv.12461918.v1

Energy

Working Paper

A Self-Trapping, Bipolar Viologen Bromide Electrolyte for Aqueous Redox Flow Batteries

wenda wu, Jian Luo, Fang Wang, Bing Yuan, Tianbiao Liu

Posted

Jun 12, 2020

10.26434/chemrxiv.12443654.v2

Organic Chemistry

Working Paper

A Boron-Oxygen Transborylation Strategy for the Asymmetric Reduction of Ketones

Kieran Nicholson, Joanne Dunne, Peter DaBell, Alexander Beaton Garcia, Andrew D. Bage, Jamie H. Docherty, Thomas A. Hunt, Thomas Langer, Stephen P. Thomas

Posted

Jun 12, 2020

10.26434/chemrxiv.12465236.v1

Physical Chemistry

Working Paper

Elucidating the Weakly Reversible Cs-Pb-Br Perovskite Nanocrystal Reaction Network with High-Throughput Maps and Transformations

Jakob Dahl, Xingzhi Wang, Xiao Huang, Emory Chan, Paul Alivisatos

Posted

Jun 12, 2020

10.26434/chemrxiv.12253277.v2

Inorganic Chemistry

Working Paper

Orbital Phase Perspective of Goodenough-Kanamori-Anderson Rules (GKA Rules) in Superexchange Interaction

Yuji Naruse, Atsushi Takamori

Posted

Jun 12, 2020

10.26434/chemrxiv.10251563.v2

Analytical Chemistry

Working Paper

Fast Fragmentation During Surface-Induced Dissociation: An Examination of Peptide Size and Structure

George Barnes, Amanda Shlaferman, Monica Strain

Posted

Jun 12, 2020

10.26434/chemrxiv.12148431.v3

Biological and Medicinal Chemistry

Working Paper

De Novo Design of a Nanopore for DNA Detection Incorporating a β-hairpin Peptide

Keisuke Shimizu, Batsaikhan Mijiddorj, Shuhei Yoshida, Shiori Akayama, Yoshio Hamada, akifumi ohyama, Kenji Usui, Izuru Kawamura, Ryuji Kawano

Posted

Jun 12, 2020

10.26434/chemrxiv.12286337.v2

Biological and Medicinal Chemistry

Working Paper

One-Pot Thiol-Amine Bioconjugation to Maleimides; Simultaneous Stabilisation and Dual Functionalisation

Archie Wall, Alfie Wills, Nafsika Forte, Calise Bahou, Lisa Bonin, Karl Nicholls, Michelle Ma, Vijay Chudasama, James Baker

Posted

Jun 12, 2020

10.26434/chemrxiv.12465176.v1

Materials Science

Working Paper

Efficient Regioselective Photogeneration of a Five-Membered Azaheterocyclic AIEgen for Cancer Cell Differentiation with Unusual Photoamplification Effect

Qiyao Li, Junyi Gong, Ying Li, Ruoyao Zhang, Haoran Wang, Jacky W. Y. Lam, Herman H.-Y. Sung, Ian Duncan Williams, Ryan Tsz Kin Kwok, Jianguo Wang, Hui-min LI, Ben Zhong Tang

Posted

Jun 12, 2020

10.26434/chemrxiv.12463457.v1

Organic Chemistry

Working Paper

Masked Bisketenes as Diels–Alder Dienes

Isuru Dissanayake, Jacob Hart, Emma Becroft, Christopher Sumby, Christopher Newton

Posted

Jun 12, 2020

10.26434/chemrxiv.12463949.v1

Biological and Medicinal Chemistry

Working Paper

Binding Mechanism and Structural Insights into the Identified Protein Target of Covid-19 with In-Vitro Effective Drug Ivermectin

Parth Sarthi Sen Gupta, Satyaranjan Biswal, Saroj Kumar Panda, Abhik Kumar Ray, Malay Kumar Rana

Posted

Jun 12, 2020

10.26434/chemrxiv.12463946.v1

Analytical Chemistry

Working Paper

A Voltammetric pH Sensor for Food and Biological Matrices

Federico Maria Vivaldi, Delio Santalucia, Noemi Poma, Andrea Bonini, Pietro Salvo, Lorenzo Del Noce, Bernardo Melai, Arno Kirchhain, Viliam Kolivoska, Romana Sokolova, Magdaléna Hromadovà, Fabio Di Francesco

Posted

Jun 12, 2020

10.26434/chemrxiv.12458549.v1

Polymer Science

Working Paper

Mixed Ligand PolyMOFs via RAFT Polymerization

Matthew A. Pearson, Mircea Dinca, Jeremiah Johnson

Posted

Jun 12, 2020

10.26434/chemrxiv.12469301.v1

Biological and Medicinal Chemistry

Working Paper

How Does Arbidol Inhibit the Novel Coronavirus SARS-CoV-2? Atomistic Insights from Molecular Dynamics Simulations

Aditya Padhi, Aniruddha Seal, Timir Tripathi

Posted

Jun 15, 2020

10.26434/chemrxiv.12464576.v1

Biological and Medicinal Chemistry

Working Paper

The SARS-COV-2 Spike Protein Binds Sialic Acids, and Enables Rapid Detection in a Lateral Flow Point of Care Diagnostic Device

Alexander N. Baker, Sarah-Jane Richards, Collette S. Guy, Thomas R. Congdon, Muhammad Hasan, Alexander J. Zwetsloot, anne straube, Marc Walker, Simona Chessa, Giulia Pergolizzi, Simone Dedola, Robert Field, Matthew Gibson

Posted

Jun 15, 2020

10.26434/chemrxiv.12465680.v1

Theoretical and Computational Chemistry

Working Paper

AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

Samuel Genheden, Amol Thakkar, Veronika Chadimova, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Posted

Jun 15, 2020

10.26434/chemrxiv.12465371.v1

Polymer Science

Working Paper

Decoupling Salt- and Polymer-Dependent Dynamics in Polyelectrolyte Complex Coacervates via Salt Addition

Frances J. Morin, Marissa L. Puppo, Jennifer Laaser

Posted

Jun 15, 2020

10.26434/chemrxiv.12469556.v1

Inorganic Chemistry

Working Paper

Detection and Characterization of Mononuclear Pd(I) Complexes

Jia Luo, Nigam P. Rath, Liviu M. Mirica

Posted

Jun 15, 2020

10.26434/chemrxiv.12470945.v1

Organic Chemistry

Working Paper

Phosphine-Catalyzed Intermolecular Acylfluorination of Alkynes via a P(V) Intermediate

Hayato Fujimoto, Takuya Kodama, Masahiro Yamanaka, Mamoru Tobisu

Posted

Jun 15, 2020

10.26434/chemrxiv.12471665.v1

Catalysis

Working Paper

α-Tertiary Dialkyl Ether Synthesis via Reductive Photocatalytic α-Functionalization of Alkyl Enol Ethers

Jamie Leitch, Thomas Rossolini, Tatiana Rogova, Darren J. Dixon

Posted

Jun 15, 2020

10.26434/chemrxiv.12472145.v1

Inorganic Chemistry

Working Paper

Luminescence, Chiroptical, Magnetic and Ab-Initio Crystal-Field Characterizations of an Enantiopure Helicoidal Yb(III) Complex: The Van Vleck Rennaissance

Frédéric Gendron, Sebastiano Di Pietro, Laura Abad Galan, François Riobé, Virginie Placide, Laure Guy, Francesco Zinna, Lorenzo Di Bari, Amina Bensalah-Ledoux, Yannick Guyot, Guillaume Pilet, Fabrice Pointillart, Bruno Baguenard, Stephan Guy, Olivier Cador, Olivier MAURY, Boris Le Guennic

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Jun 15, 2020

10.26434/chemrxiv.12473375.v1

Catalysis

Working Paper

Taming Troublesome Suzuki-Miyaura Reactions in Water Solution of Surfactants by the Use of Lecithin: A Step Beyond the Micellar Model

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Posted

Jun 15, 2020

10.26434/chemrxiv.12473174.v1

Catalysis

Working Paper

Effect of Secondary Additives on the Properties of Vanadium-Aluminum Mixed Oxide Catalysts Used in the Oxidation of Propane

Víctor Gabriel Baldovino Medrano, Benjamin Farin, Eric M. Gaigneaux

Posted

Jun 15, 2020

10.26434/chemrxiv.12473177.v1

Earth, Space, and Environmental Chemistry

Working Paper

Photodynamic Controls of Harmful Algal Blooms by an Ultra-efficient and Degradable AIEgen-based Photosensitizer

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Posted

Jun 15, 2020

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Biological and Medicinal Chemistry

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Rishee Kalaria, Hiren K. Patel

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Inorganic Chemistry

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Terrestrial Trapping of the Interstellar Gas, Phosphorus Nitride

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10.26434/chemrxiv.12469046.v1

Biological and Medicinal Chemistry

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A Connectivity Map-Based Drug Repurposing Study and Integrative Analysis of Transcriptomic Profiling of SARS-CoV-2 Infection

seyedeh zahra mousavi, mojdeh rahmanian, ashkan sami

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Materials Science

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CNC-Milled Superhydrophobic Macroporous Monoliths for 3D Cell Culture

Gen Hayase, Daisuke Yoshino

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Materials Science

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Jonathan Bruce, Jude Clapper

Posted

Jun 16, 2020

10.26434/chemrxiv.12116175.v2

Biological and Medicinal Chemistry

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Enlighten2: Molecular Dynamics Simulations of Protein-Ligand Systems Made Accessible

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Posted

Jun 16, 2020

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Theoretical and Computational Chemistry

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Scott Bembenek

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Physical Chemistry

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Natural Abundance Oxygen-17 Solid-State NMR of Metal Organic Frameworks Enhanced by Dynamic Nuclear Polarization

Diego Carnevale, Georges Mouchaham, Sujing Wang, Mathieu Baudin, Christian Serre, Geoffrey Bodenhausen, Daniel Abergel

Posted

Jun 16, 2020

10.26434/chemrxiv.12477449.v1

Biological and Medicinal Chemistry

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In Silico Screening of Some Antiviral Phytochemicals as Drug Leads Against Covid-19

Monjur Ahmed Laskar, Moriom Begam, Manabendra Dutta Choudhury

Posted

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Theoretical and Computational Chemistry

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In-Silico Prediction of Annihilators for Triplet Fusion Upconversion via Auxiliary-Field Quantum Monte Carlo

John Weber, Emily Churchill, Evan J. Arthur, Andrew Pun, Shiwei Zhang, Richard Friesner, Luis Campos, David R. Reichman, James Shee

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Catalysis

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On the Importance of Catalysis in Photocatalysis: Triggering of Photocatalysis at Well-Defined Anatase TiO2 Crystals Through Facet-Specific Deposition of Oxygen Reduction Cocatalyst

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Posted

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10.26434/chemrxiv.12277868.v3

Physical Chemistry

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Transmembrane Potential of Physiologically Relevant Model Membranes: Effects of Membrane Asymmetry

Xubo Lin, Alemayehu A. Gorfe

Posted

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Materials Science

Working Paper

Three-Dimensional Large-Pore Covalent Organic Framework with Stp Topology

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Posted

Jun 16, 2020

10.26434/chemrxiv.12479075.v1

Biological and Medicinal Chemistry

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Sustainable Harvesting of Microalgae by Coupling Chitosan Flocculation and Electro-Floatation

Lin Zhu, Hui Xu, Weijie Guo, Jianghua Yu, Wenqing Shi

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Organic Chemistry

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Bioinspired Divergent Oxidative Cyclization of Strictosidine and Vincoside Derivatives: Second Generation Enantioselective Total Synthesis of (–)-Cymoside

Yingchao Dou, Cyrille Kouklovsky, Guillaume Vincent

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Materials Science

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A Simple Approach to Achieve Organic Radicals with Unusual Solid-State Emission and Extraordinary Stability

Xueqian ZHAO, zheng zhao, Junyi Gong, Chao Ma,, Parvej Alam, Yanpei wang, Jing Guo, Zebing Zeng, Zikai He, Herman H.-Y. Sung, ian duncan williams, Kam Sing Wong, Jacky W. Y. Lam, Ben Zhong Tang

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Catalysis

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Chiral Amino Alcohols via Catalytic Enantioselective Petasis Borono-Mannich Reactions

John Kavouris, Kathryn Kavouris, Victor M. Wambua, Roman Demerzhan, Philip Moquist, Mathew Vetticatt, Scott Schaus

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Nanoscience

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Influence of Crystalline and Shape Anisotropy on Electrochromic Modulation in Doped Semiconductor Nanocrystals

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Posted

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10.26434/chemrxiv.12479738.v1

Theoretical and Computational Chemistry

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Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

Jin Soo Lim, Jonathan Vandermause, Matthijs A. van Spronsen, Albert Musaelian, Yu Xie, Lixin Sun, Christopher R. O’Connor, Tobias Egle, Nicola Molinari, Jacob Florian, Kaining Duanmu, Robert J. Madix, Philippe Sautet, Cynthia M. Friend, Boris Kozinsky

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Materials Science

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Hydrothermal Synthesis and Solid-State Laser Refrigeration of Ytterbium-Doped Potassium Lutetium Fluoride (KLF) Microcrystals

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Inorganic Chemistry

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Improved Oxidative C-C Bond Formation Reactivity of High-Valent Pd Complexes Supported by a Pseudo-Tridentate Ligand

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Posted

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10.26434/chemrxiv.12480311.v1

Biological and Medicinal Chemistry

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Identification of Potent Inhibitors of ATP Synthase Subunit C (AtpE) from Mycobacterium Tuberculosis Using in Silico Approach

Mustafa Alhaji Isa

Posted

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10.26434/chemrxiv.12480452.v1

Biological and Medicinal Chemistry

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Virtual Screening, Molecular Docking and Dynamic Simulation of Shikimate Kinase from Mycobacterium Tuberculosis Using in Silico Approach

Mustafa Alhaji Isa

Posted

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Biological and Medicinal Chemistry

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Synthesis, Characterization and Biological Evaluation of Novel Tetrasubsituted Imidazole Compounds

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Inorganic Chemistry

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The ORR in Ca2+ Containing DMSO: Reaction Mechanism, Electrode Surface Characterization and Redox Mediation

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Theoretical and Computational Chemistry

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Accelerating Battery Manufacturing Optimization by Combining Experiments, In Silico Electrodes Generation and Machine Learning

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Polymer Science

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Physical Chemistry

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Optical Properties of Photodynamic Therapy Drugs in Different Environments: The Paradigmatic Case of Temoporfin

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Jun 17, 2020

10.26434/chemrxiv.12118917.v2

Biological and Medicinal Chemistry

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Drug Repurposing for Covid-19: Discovery of Potential Small-Molecule Inhibitors of Spike Protein-ACE2 Receptor Interaction Through Virtual Screening and Consensus Scoring

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Organic Chemistry

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Structure-Property Relationship Study of N-(Hydroxy)Peptides for the Design of Self-Assembled Parallel β-Sheets.

Alexis Richaud, Stephane Roche

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Catalysis

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Chemical Education

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Catalysis

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In Vivo Assembly of Artificial Metalloenzymes and Application in Whole‐Cell Biocatalysis

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Energy

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Synchrotron Imaging of Li Metal Anodes in Solid State Batteries Aided by Machine Learning

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Catalysis

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Biological and Medicinal Chemistry

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Diisobutylene Maleic Acid Copolymer (DIBMA) Lipid Particle: A “Stealth” Membrane Mimetic for Neutron Scattering

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Theoretical and Computational Chemistry

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Analytical Chemistry

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Biological and Medicinal Chemistry

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Revealing Ultrafast Two-Electron Transfer Over Tryptophan with Mass Spectrometry

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Theoretical and Computational Chemistry

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Biological and Medicinal Chemistry

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Organic 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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Biological and Medicinal Chemistry

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In Silico Molecular Docking and Molecular Dynamic Simulation of Potential Inhibitors of 3C-like Main Proteinase (3CLpro) from Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) Using Selected African Medicinal Plants

Sahar Qazi, Mustafa Alhaji Isa, Adam Mustapha, Khalid Raza, Ibrahim Alkali Allamin, Muhammad M Ibrahim, Mohammed Mustapha Mohammed

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Physical Chemistry

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Inorganic Chemistry

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Materials Science

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Analytical Chemistry

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Theoretical and Computational Chemistry

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Materials Science

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Amino-Functionalization of Vinyl-Substituted Aromatic Diimides by Quantitative and Catalyst-Free Hydroamination

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Earth, Space, and Environmental Chemistry

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Analytical Chemistry

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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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Energy

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Catalysis

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Dario Delgado, Jan Bucher

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Theoretical and Computational Chemistry

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10.26434/chemrxiv.9947312.v3

Biological and Medicinal Chemistry

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Dry Heat as a Decontamination Method for N95 Respirator Reuse

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Biological and Medicinal Chemistry

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Gold Metallodrugs to Fight the Corona Virus: Inhibitory Effects on the SpikeACE2 Interaction and on PLpro Protease Activity by Auranofin and Gold Organometallics

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Organic Chemistry

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Analytical Chemistry

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Biological and Medicinal Chemistry

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in Silico Docking and Molecular Dynamic Simulation of 3-Dehydroquinate Dehydratase from Mycobacterium Tuberculosis Through Virtual Screening and Pharmacokinetics Studies

Mustafa Alhaji Isa, Muhammad M Ibrahim

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Identification of Diphenoxylate as an Antiviral Agent Against Severe Acute Respiratory Syndrome Coronavirus 2

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Analytical Chemistry

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Inorganic Chemistry

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Inorganic Chemistry

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Halogen-Bonded BODIPY Frameworks with Tunable Optical Features

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Chemical Education

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Materials Science

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Materials Science

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Comparison of the Ionic Conductivity Properties of Microporous and Mesoporous MOFs Infiltrated with a Na-Ion Containing IL Mixture

Joshua Tuffnell, Jędrzej K. Morzy, Rui Tan, Qilei Song, Caterina Ducati, Thomas Bennett, Siân E. Dutton

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Materials Science

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Making the Best Use of Excited-State Energy: Multimodality Theranostic Systems Based on NIR-II AIEgens

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Materials Science

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Analytical Chemistry

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Regio- and Stereo-Specific Chemical Depolymerization of High Molecular Weight Polybutadiene and Polyisoprene for Their Analysis by High Resolution FTICR Mass Spectrometry. Comparison with Py-GCxGC-MS, ASAP&DIP-APCI MS and IMS-MS

Christian ROLANDO, Carlos Afonso, Marie Hubert-Roux, ziad mahmoud, michel SABLIER, Fabrice BRAY

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Biological and Medicinal Chemistry

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Materials Science

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Materials Science

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Chemical Education

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Working Paper

An Initial Design-enhanced Deep Learning-based Optimization Framework to Parameterize Multicomponent ReaxFF Force Fields

Mert Sengul, Yao Song, Nadire Nayir, Yawei Gao, Ying Hung, Tirthankar Dasgupta, Adri C.T. van Duin

Posted

Jun 22, 2020

10.26434/chemrxiv.12323909.v2

Materials Science

Working Paper

Oxygen Storage in Transition Metal-Doped Bixbyite Vanadium Sesquioxide Nanocrystals

Lauren Reimnitz, Thiri Lwin, Mario Lopez, Delia Milliron

Posted

Jun 22, 2020

10.26434/chemrxiv.12504524.v1

Physical Chemistry

Working Paper

Effect of N atoms on O-Atom Reactivity with Carbon

Chenbiao Xu, Timothy Minton

Posted

Jun 22, 2020

10.26434/chemrxiv.12510716.v1

Physical Chemistry

Working Paper

New Theoretical Insight into the Reaction Kinetics of Toluene and Hydroxyl Radicals

Xiaoqing Wu, Can Huang, Shiyao Niu, Feng Zhang

Posted

Jun 22, 2020

10.26434/chemrxiv.12510731.v1

Biological and Medicinal Chemistry

Working Paper

Selective Functionalization at N2-Position of Guanine in Oligonucleotides via Reductive Amination

Bapurao Bhoge, Ishu Saraogi

Posted

Jun 22, 2020

10.26434/chemrxiv.12511661.v1

Inorganic Chemistry

Working Paper

Post-Synthetic Modification of Ionic Liquids Using Ligand-Exchange and Redox Coordination Chemistry

Michael LeRoy, Austin Mroz, Jenna L. Mancuso, Aaron Miller, Allison Van Cleve, Casey Check, Hendrik Heinz, Christopher H. Hendon, Carl Brozek

Posted

Jun 22, 2020

10.26434/chemrxiv.12512675.v1

Organic Chemistry

Working Paper

Anti-Selective [3+2] (Hetero)annulation of Non-Conjugated Alkenes via Directed Nucleopalladation

Hui-Qi Ni, Ilia Kevlishvili, Pranali Bedekar, Joyann Barber, Shouliang Yang, Michelle Tran-Dubé, Hou-Xiang Lu, Indrawan McAlpine, Peng Liu, Keary Engle

Posted

Jun 22, 2020

10.26434/chemrxiv.12510038.v1

Analytical Chemistry

Working Paper

Coupling Droplet Microfluidics with Mass Spectrometry for Ultrahigh-Throughput Analysis up to and Above 30Hz.

Emily Kempa, Clive Smith, Xin Li, bruno bellina, Keith Richardson, Steven Pringle, James L. Galman, Nicholas J. Turner, Perdita Barran

Posted

Jun 22, 2020

10.26434/chemrxiv.11836731.v2

Physical Chemistry

Working Paper

Total Correlation Spectroscopy Across All NMR-Active Nuclei by Mixing at Zero Field

Ivan V. Zhukov, Alexey S Kiryutin, Fabien Ferrage, Gerd Buntkowsky, Alexandra V. Yurkovskaya, Konstantin Ivanov

Posted

Jun 23, 2020

10.26434/chemrxiv.12471671.v1

Materials Science

Working Paper

Skyrmion Lattices in Chiral Metal–organic Frameworks

Emma Wolpert, François-Xavier Coudert, Andrew Goodwin

Posted

Jun 23, 2020

10.26434/chemrxiv.12515594.v1

Theoretical and Computational Chemistry

Working Paper

How Plausible Is Getting Ferromagnetic Interactions by Coupling Blatter’s Radical via Its Fused Benzene Ring?

Rishu Khurana, Ashima Bajaj, Md. Ehesan Ali

Posted

Jun 23, 2020

10.26434/chemrxiv.12516880.v1

Biological and Medicinal Chemistry

Working Paper

Deciphering the Binding Mechanism of Dexamethasone Against SARS-CoV-2 Main Protease: Computational Molecular Modelling Approach

Shafi Ullah Khan, Thet.thet Htar

Posted

Jun 23, 2020

10.26434/chemrxiv.12517535.v1

Physical Chemistry

Working Paper

Kinetic Prediction of Reverse Intersystem Crossing in Organic Donor–Acceptor Molecules

Naoya Aizawa, Yu Harabuchi, Satoshi Maeda, Yong-Jin Pu

Posted

Jun 23, 2020

10.26434/chemrxiv.12203240.v2

Physical Chemistry

Working Paper

Excited-State Vibration-Polariton Transitions and Dynamics in Nitroprusside

Andrea B. Grafton, Adam D. Dunkelberger, Blake S. Simpkins, Johan F. Triana, Federico J. Hernandez, Felipe Herrera, Jeff Owrutsky

Posted

Jun 23, 2020

10.26434/chemrxiv.12518555.v1

Physical Chemistry

Working Paper

A Non-Equilibrium Thermodynamics-Based View of the Kinetics of Autocatalytic Reactions – a Simple Illustrative Example

Miloslav Pekař

Posted

Jun 23, 2020

10.26434/chemrxiv.12519938.v1

Theoretical and Computational Chemistry

Working Paper

Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas-Phase and Solvents Ranging from Hexanes to Acetonitrile

James Shee, Martin Head-Gordon

Posted

Jun 23, 2020

10.26434/chemrxiv.12522233.v1

Biological and Medicinal Chemistry

Working Paper

SARS-CoV-2 Pocketome: Severe Acute Respiratory Syndrome Coronavirus 2, Pockets Identification for Antiviral & Antimicrobial Phytomolecules and Drug Repurposing

Akhil Kumar, Ajit Kumar Shasany

Posted

Jun 23, 2020

10.26434/chemrxiv.12522515.v1

Energy

Working Paper

Boosting Li-Ion Transport in Transition Metal-Doped Li2SnO3

Yohandys Zulueta, Minh Tho Nguyen, James Dawson

Posted

Jun 23, 2020

10.26434/chemrxiv.12523640.v1

Biological and Medicinal Chemistry

Working Paper

Discovery of Fungal Metabolites Bergenin, Quercitrin and Dihydroartemisinin as Potential Inhibitors Against Main Protease of SARS-CoV-2

Ravi Patel, Akash Vanzara, Nimisha Patel, Ajit Vasava, Sachin Patil, Kishore Rajput

Posted

Jun 24, 2020

10.26434/chemrxiv.12523136.v1

Organic Chemistry

Working Paper

An Improved Protocol for the Synthesis and Purification of Yariv Reagents

Amit Basu, Raghuraj Hoshing, Michael Saladino, Helene Kuhn, David Caianiello, Robert Lusi

Posted

Jun 24, 2020

10.26434/chemrxiv.12525284.v1

Analytical Chemistry

Working Paper

Validating Differential Volatilome Profiles in Parkinson’s Disease

Eleanor Sinclair, Caitlin Walton-Doyle, Depanjan Sarkar, Katherine A. Hollywood, Joy Milne, Sze Hwy Lim, Tilo Kunath, Anouk Rijs, R.M.A. de Bie, Monty Silverdale, Drupad Trivedi, Perdita Barran

Posted

Jun 24, 2020

10.26434/chemrxiv.12525323.v1

Biological and Medicinal Chemistry

Working Paper

In Silico Peptide-Directed Ligand Design Complements Experimental Peptide-Directed Binding for Protein-Protein Interaction Modulator Discovery

Lesley A. Howell, Andrew Beekman

Posted

Jun 24, 2020

10.26434/chemrxiv.12525503.v1

Biological and Medicinal Chemistry

Working Paper

Modified Cyclodextrins Solubilize Elemental Sulfur in Water and Enable Biological Sulfane Sulfur Delivery

Sarah Bolton, Michael Pluth

Posted

Jun 24, 2020

10.26434/chemrxiv.12525581.v1

Archive June 2020

Nanoplastic Sizes and Numbers: Quantification by Single Particle Tracking

Thermodynamics and Kinetics of Protonated Merocyanine Photoacids in Water

Influence of Parquet Flooring on the Indoor Air Quality of Private Residence: A Case Study

Evolutionary Relationships and Sequence-Structure Determinants in Human SARS Coronavirus-2 Spike Proteins for Host Receptor Recognition

Silver-Catalyzed Enantioselective Propargylic C–H Bond Amination Through Rational Ligand Design

Multiconfigurational Static and Dynamic Calculations Explain Tricyclo[4,2,0,02,5]octa-3,7-diene Photochemistry

The Preliminary Study on the Mechanism about Piperine Regulating the Knee Osteoarthritis Based on Network Pharmacological Methods

Selective Electrocatalytic Reduction of Nitrogen to Hydrazine Using a Trinuclear Nickel Complex

Insights into Kinetics of Magnesium Removal by Titain Yellow Supported on Classic Thiourea-Formaldehyde Resin

Boosting Fast and Stable Potassium-ion Storage by Synergistic Interlayer and Pore-structure Engineering

Druggability for COVID19 – in Silico Discovery of Potential Drug Compounds Against Nucleocapsid (N) Protein of SARS-CoV-2

Tuning the Water Reduction Through Controlled Nanoconfinement Within an Organic Liquid Matrix

Transition between [R]- and [S]-Stereoisomers without Bond Breaking

Multiconfigurational Dynamics Explain Photochemical Reactivity and Torquoselectivity Towards Fluorinated Polyacetylenes

Self-Assembly of a Chiral Cubic Three-Connected Net from the High Symmetry Molecules C60 and SnI4

Natural Compounds as Inhibitors of SARS-CoV-2 Main Protease (3CLpro): A Molecular Docking and Simulation Approach to Combat COVID-19

Structures of Self-Assembled n-Alkanethiols on Gold by Reflection High-Energy Electron Diffraction

CO2 Assisted Ethane Oxidative Dehydrogenation over MoO3 and V2O5 Catalysts Supported on Reducible CeO2-TiO2

Multi-Objective De Novo Molecular Design of Organic Structure-Directing Agents for Zeolites Using Nature-Inspired Ant Colony Optimization

Structural Factors Determining the Absorption Spectrum of Channelrhodopsins: A Case Study of the Chimera C1C2

Structural Analysis of COVID-19 Main Protease and its Interaction with the Inhibitor N3

Multiscale Modeling of Molecular Structure and Optical Properties of Complex Supramolecular Aggregates

Design and Scalable Synthesis of Novel N-Alkyl-Hydroxylamine Reagents for the Direct, Fe-Catalyzed Installation of Medicinally Relevant Amines

Nicotinamide: Seven New Polymorphic Structures Revealed by Melt Crystallization and Crystal Structure Prediction

Photocatalytic Aided Removal of Nitrogen Oxides and VOCs from Outdoor Environment: Graphene as a Highway for Electron Mobility in TiO2 Nanoparticles

Transition Structures Between Unbound and Bound SARS-CoV-2 Spike Protein to Human ACE2: Potential Targets for Drug Design

Computationally Assisted Design of High Signal-to-Noise Photoinduced Electron Transfer-Based Voltage-Sensitive Dyes

In Search of Molecular Ions for Optical Cycling: A Difficult Road

Decoding the Proteome of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) for Cell-Penetrating Peptides Involved in Pathogenesis or Applicable as Drug Delivery Vectors

Supramolecular Behaviour and Fluorescence of Rhodamine-Functionalised ROMP Polymer

Efficient Reduction of Electron-Deficient Alkenes Enabled by a Photoinduced Hydrogen Atom Transfer

Conformal Coating of Orthopedic Plates with X-Ray Scintillators and pH Indicators for X-Ray Excited Luminescence Chemical Imaging Through Tissue.

Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease

Breaching the Axial Limits in Ln(III) Single-Ion Magnets Using External Electric Field

Assessment of the Organocatalytic Activity of Chiral L-Proline-Based Deep Eutectic Solvents Based on their Structural Features

Drug Repurposing of Allophenylnorstatine Containing HIV-Protease Inhibitors Against SARS-CoV-2 Mpro: Insights from Molecular Dynamics Simulations and Binding Free Energy Estimations

ProtyQuant: Comparing Label-Free Shotgun Proteomics Datasets Using Accumulated Peptide Probabilities

MetalWalls: A Classical Molecular Dynamics Software Dedicated to the Simulation of Electrochemical Systems

Minimizing HCN in DIC/Oxyma Mediated Amide Bond Forming Reactions

Virtual Screening of Naturally Occurring Antiviral Molecules for SARS-CoV-2 Mitigation Using Docking Tool on Multiple Molecular Targets

Interactions between Ultrastable Na4Ag44(SR)30 Nanoclusters and Coordinating Solvents: Uncovering the Atomic-scale Mechanism

Direct Synthesis of Cyclopropanes from Gem-Dialkyl Groups Through Double C–H Activation

Identification of Phosphatidylcholine Isomers in Imaging Mass Spectrometry Using Gas-Phase Charge Inversion Ion/Ion Reactions

Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

An Ion Mobility-Mass Spectrometry Imaging Workflow

Kinetic Modeling of Ammonia Decomposition at CVD Conditions

Industry-applicable, efficient hydrogen evolution reaction through an interface-activated bimetallic electrode with seawater photolysis in alkaline media

Influence of Solar Activity on Water Clusters. Annual Variations 2015-2019

Identification of promising drug candidates against Non-Structural Protein 15 (NSP15) from SARS-CoV-2: an in silico assisted drug-repurposing studies

In Silico Analyses of Immune System Protein Interactome Network, Single-Cell RNA Sequencing of Human Tissues, and Artificial Neural Networks Reveal Potential Therapeutic Targets for Drug Repurposing Against COVID-19

Peptidyl Acyloxymethyl Ketones as Activity-Based Probes for the Main Protease of SARS-CoV-2

Synthesis of Decaarylanthracene with Nine Different Substituents

Poison or Promoter? Investigating the Dual-Role of Carbon Monoxide in Pincer-Iridium-Based Alkane Dehydrogenation Systems via Operando Diffuse Reflectance Infrared Fourier Transform Spectroscopy

In Silico Rationalisation of Selectivity and Reactivity in Pd-Catalysed C-H Activation Reactions

Targeting SARS-CoV-2 Main Protease by Teicoplanin: A Mechanistic Insight by in Silico Studies

Quantitative Analysis of Ethyl Carbamate in Distillers Grains Co-products and Bovine Plasma by GC-MS

A Non-alternant Aromatic Belt: Methylene-bridged [6]Cycloparaphenylene Synthesized from Pillar[6]arene

Structural insights into the binding modes of viral RNA-dependent RNA polymerases using a function-site interaction fingerprint method for RNA virus drug discovery

Three-State-Involving Vibronic Resonance Is a Key to Enhancing Reverse Intersystem Crossing Dynamics of Organoboron-Based Ultrapure Blue Emitters

Positive/Negative Phototropism: Controllable Molecular Actuators with Different Bending Behavior

Proteolysis-Targeting Chimeras (PROTACs) Based on Macrocyclic Tetrapeptides Selectively Degrade Class I Histone Deacetylases 1–3

Disentangling Second Harmonic Generation from Multiphoton Photoluminescence in Halide Perovskites using Multidimensional Harmonic Generation

Exosome-Mimetic Supramolecular Vesicles with Reversible and Controllable Fusion and Fission

Isonitrile Ruthenium and Iron PNP Complexes: Synthesis, Characterization and Catalytic Assessment for Base-Free Dehydrogenative Coupling of Alcohols

CO2-Mediated Pd-Catalyzed Stereo- and Regioselective Arylation of Free Allylamines

Mild Deprotection of Dithioacetals by TMSCl / NaI Association in CH3CN

Detection of Estrogenic Hormones Using Plasmonic Nanostructures

A Platinum(II) Metallonitrene with a Triplet Ground State

Enhancing Cycling Stability of Tungsten Oxide Supercapacitor Electrodes via a Boron Cluster-Based Molecular Cross-Linking Approach

α-Bi2Sn2O7: A Potential Room Temperature n-type Oxide Thermoelectric

Consensus Virtual Screening of Dark Chemical Matter and Food Chemicals Uncover Potential Inhibitors of SARS-CoV-2 Main Protease

Conformations and Three-Dimensional Structures of Selected SARS-CoV-2 Drug Candidates

Pd/FER vs Pd/SSZ-13 Passive NOx Adsorbers: Adsorbate-controlled Location of Atomically Dispersed Pd(II) in FER Determines High Activity and Stability

Thioester Synthesis through Geoelectrochemical CO2 Fixation on Ni Sulfides

Holistic Prediction of pKa in Diverse Solvents Based on Machine Learning Approach

A Covalent Organic Cage Compound Acting as a Supramolecular Shadow Mask for the Regioselective Functionalization of C60

Metal-Chelating Benzothiazole Multifunctional Compounds for the Modulation and 64Cu PET Imaging of Aβ Aggregation

Hydrophobicity as a Parameter to Quantify Relative Efficacy of Receptor Determinants During Host Virus Interaction

Successful Design of a Multivalent Bifunctional Chelator for Diagnostic 64Cu PET Imaging in Alzheimer’s Disease