Archive | ChemRxiv | Cambridge Open Engage

Biological and Medicinal Chemistry

Working Paper

Molecular Docking and Clinical Study of Inhibition of Phytochemical Compounds of Nigella Sativa, Matricaria Chamomilla and Origanum Vulgare L on COVID_19 Mpro

Neda Shaghaghi, Sima Fereydooni, Naiemeh Molaei kordabad

Posted

Dec 01, 2020

10.26434/chemrxiv.13296524.v1

Physical Chemistry

Working Paper

Planar Hexacoordinate Carbons: Half Covalent Half Ionic

luis leyva-parra, Luz Diego, Osvaldo Yañez, Diego Inostroza, jorge barroso, alejandro vásquez-espinal, Gabriel Merino, William Tiznado

Posted

Dec 01, 2020

10.26434/chemrxiv.13296674.v1

Organic Chemistry

Working Paper

Diastereoselective Cyclopropanation by Using Camphorpyrazolidinone Derived α,β-Unsaturated Amides and Ylide

Sudershan Reddy Gondi

Posted

Dec 01, 2020

10.26434/chemrxiv.13298210.v1

Materials Science

Working Paper

A Low-Cost Mechatronic System for Sol-Gel Spraypyrolysis Technique

Martin E. Oviedo, Fernando Alvira, Agustin Apaolaza, Juan F. Martiarena, Matías R. Tejerina

Posted

Dec 01, 2020

10.26434/chemrxiv.13296878.v1

Physical Chemistry

Working Paper

Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics

Sharma Yamijala, Giorgio Nava, Zulfikhar A. Ali, Davide Beretta, Bryan Wong, Lorenzo Mangolini

Posted

Dec 01, 2020

10.26434/chemrxiv.13296956.v1

Organic Chemistry

Working Paper

Intramolecular Oxidative Coupling between Unactivated Aliphatic C-H and Aryl C-H Bonds

Yang Liao, Yi Zhou, Zhen Zhang, Junzhen Fan, Feng Liu, Zhangjie Shi

Posted

Dec 01, 2020

10.26434/chemrxiv.13297919.v1

Catalysis

Working Paper

Photo-Induced Thiolate Catalytic Activation of Inert Caryl-Hetero Bonds for Radical Borylation

Shun Wang, Hua Wang, Burkhard Koenig

Posted

Dec 01, 2020

10.26434/chemrxiv.13298837.v1

Energy

Working Paper

Charge Transfer Excitation and Asymmetric Energy Transfer at the Interface of Pentacene-Perfluoropentacene Heterostacks

Anna-Katharina Hansmann, Robin C. Döring, Andre Rinn, Steffen M. Giesen, Melanie Fey, Tobias Breuer, Robert Berger, Gregor Witte, Sangam Chatterjee

Posted

Dec 01, 2020

10.26434/chemrxiv.13298984.v1

Physical Chemistry

Working Paper

Engineering of TMDC-OSC Hybrid Interfaces: The Thermodynamics of Unitary and Mixed Acene Monolayers on MoS2

Stefan R. Kachel, Pierre Martin Dombrowski, Tobias Breuer, Michael Gottfried, Gregor Witte

Posted

Dec 01, 2020

10.26434/chemrxiv.13299074.v1

Theoretical and Computational Chemistry

Working Paper

Energy and Analytic Gradients for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation: An Efficient Implementation

Uğur Bozkaya, Aslı Ünal, Yavuz Alagöz

Posted

Dec 01, 2020

10.26434/chemrxiv.13075982.v2

Theoretical and Computational Chemistry

Working Paper

Improved Sampling Strategies for Protein Model Refinement based on Molecular Dynamics Simulation

Lim Heo, Collin Arbour, Michael Feig

Posted

Dec 01, 2020

10.26434/chemrxiv.13299197.v1

Inorganic Chemistry

Working Paper

Synthesis and Thermal Study of Hexacoordinated Aluminum(III) Triazenides for Use in Atomic Layer Deposition

Rouzbeh Samii, David Zanders, Sydney Buttera, Vadim Kessler, Lars Ojamäe, Henrik Pedersen, Nathan O'Brien

Posted

Dec 01, 2020

10.26434/chemrxiv.13299299.v1

Materials Science

Working Paper

Ultrasmall Manganese Ferrites as Multimodal Bioimaging Agents and Fenton/Haber-Weiss Catalysts

Susana Carregal-Romero, Ana Beatriz Miguel-Coello, Lydia Martínez-Parra, Yilian Fernández-Afonso, Sandra Plaza, Lucia Gutierrez, Pierre Lecante, Zuriñe Blasco-Iturri, Lucía Fadón, Ana C. Almansa-García, Juliana Carrillo-Romero, Marco Möller, Dorleta Otaegui, Hugo Groult, Jesús Ruiz-Cabello

Posted

Dec 01, 2020

10.26434/chemrxiv.13299314.v1

Organic Chemistry

Working Paper

A Bio-Inspired Lanthanum-Ortho Quinone Catalyst for Aerobic Oxidation of Alcohol

Ruipu Zhang, Long Zhang, Ming-Tian Zhang, Sanzhong Luo

Posted

Dec 01, 2020

10.26434/chemrxiv.13299785.v1

Earth, Space, and Environmental Chemistry

Working Paper

Air-Carbon Ablation Model for Hypersonic Flight from Molecular Beam Data

Krishna Sandeep Prata, Timothy Minton, Thomas E. Schwartzentruber

Posted

Dec 01, 2020

10.26434/chemrxiv.12959972.v2

Organic Chemistry

Working Paper

Summit: Benchmarking Machine Learning Methods for Reaction Optimisation

Kobi Felton, Jan Rittig, Alexei Lapkin

Posted

Dec 01, 2020

10.26434/chemrxiv.12939806.v2

Inorganic Chemistry

Working Paper

Cyclam-Based Chelators Bearing Phosphonated Pyridine Pendants for 64Cu-PET Imaging : Synthesis, Physico-Chemical Studies, Radiolabeling and Bioimaging.

Richard Knighton, Thibault Troadec, Valerie Mazan, Patricia Le Saëc, Séverine Marionneau-Lambot, Thomas Le Bihan, Nathalie Saffon-Merceron, Nathalie Le Bris, Michel Chérel, Alain Faivre-Chauvet, Mourad Elhabiri, Loïc J. Charbonnière, Raphael Tripier

Posted

Dec 01, 2020

10.26434/chemrxiv.13298048.v1

Organic Chemistry

Working Paper

Au(I)-Catalyzed Pictet-Spengler Reactions: a Journey Around the Indole Ring

Pierre Milcendeau, Zhenhao Zhang, Nicolas Glinsky-Olivier, Elsa Van Elslande, Xavier Guinchard

Posted

Dec 01, 2020

10.26434/chemrxiv.13296446.v1

Polymer Science

Working Paper

Solvent-Free Digital Light 3D Printing using Biodegradable Polymeric Photoinitiators

matthias sandmeier, nevena paunovic, Riccardo Conti, Hofmann Leopold, Jieping Wang, Zhi Luo, Kunal Masania, Na wu, Nicole Kleger, Fergal B Coulter, André Studart, Hansjörg Grützmacher, Jean-Christophe Leroux, yinyin bao

Posted

Dec 01, 2020

10.26434/chemrxiv.13296362.v1

Biological and Medicinal Chemistry

Working Paper

COVID-19: Captures Iron and Generates Reactive Oxygen Species to Damage the Human Immune System

liu wenzhong, Li hualan

Posted

Dec 02, 2020

10.26434/chemrxiv.13301372.v1

Biological and Medicinal Chemistry

Working Paper

Novel Inhibitors of Eukaryotic Elongation Factor 2 Kinase: In Silico, Synthesis, and in Vitro Studies

Ferah CÖMERT ÖNDER, Serdar DURDAĞI, Nermin Kahraman, Tuğçe Nur Uslu, Hakan Kandemir, Esen Bellur Atici, Bülent ÖZPOLAT, Mehmet AY

Posted

Dec 02, 2020

10.26434/chemrxiv.13299149.v1

Organic Chemistry

Working Paper

A Natural Triglyceride from the Methanol Root Extract of Cyphostemma Adenocaule (Steud. Ex A. Rich.) Wild & R.B.Drumm

Abdulbasit Haliru Yakubu, Iliya Ibrahim, Abdulqadir bukar bababe, Hassan Yesufu, mohammed Garba Tom

Posted

Dec 02, 2020

10.26434/chemrxiv.13296539.v1

Analytical Chemistry

Working Paper

Utilization of a Portable Sampler for Liquefied Natural Gas Composition and Particles at Refueling Stations

Aron Hakonen, Anders Karlsson, Per Borchardt, Haleh Bohlén, Karine Arrhenius

Posted

Dec 02, 2020

10.26434/chemrxiv.13302641.v1

Theoretical and Computational Chemistry

Working Paper

Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface. The Metastable Thione-S-Methylide Isomer

Zoi Salta, Marc E. Segovia, Aline Katz, Nicola Tasinato, Vincenzo Barone, Oscar Ventura

Posted

Dec 02, 2020

10.26434/chemrxiv.13302098.v1

Materials Chemistry

Working Paper

Hypoxia-activated Probe for NIR Fluorescence and Photoacoustic Dual-mode Tumor Imaging

Meng Li, Huan Li, Qian Wu, Niu Niu, Jiachang Huang, Lingmin Zhang, Ying Li, Dong Wang, Ben Zhong Tang

Posted

Dec 02, 2020

10.26434/chemrxiv.13302164.v1

Analytical Chemistry

Working Paper

Characterization of a Modular Flow Cell System for Electrocatalytic Experiments and Comparison to a Commercial RRDE System

Frederik J. Stender, Keisuke Obata, Max Baumung, Fatwa F. Abdi, Marcel Risch

Posted

Dec 02, 2020

10.26434/chemrxiv.13308458.v1

Analytical Chemistry

Working Paper

Time-Resolved Non-Invasive Metabolomic Monitoring of a Single Cancer Spheroid by Microfluidic NMR

Bishnubrata Patra, Manvendra Sharma, William Hale, Marcel Utz

Posted

Dec 02, 2020

10.26434/chemrxiv.12145353.v2

Analytical Chemistry

Working Paper

Liquid-Phase Peak Force Infrared Microscopy for Chemical Nano-imaging and Spectroscopy of Soft Matters

Haomin Wang, Joseph M. González-Fialkowski, Wenqian Li, Qing Xie, Yan Yu, Xiaoji Xu

Posted

Dec 02, 2020

10.26434/chemrxiv.12401621.v3

Theoretical and Computational Chemistry

Working Paper

Binding of Azobenzene and p-Diaminoazobenzene to the Human Voltage-Gated Sodium Channel NaV1.4

Vito F. Palmisano, Carlos Gómez-Rodellar, Hannah Pollak, Gustavo Cárdenas, Ben Corry, Shirin Faraji, Juan Jose Nogueira

Posted

Dec 02, 2020

10.26434/chemrxiv.13311692.v1

Biological and Medicinal Chemistry

Working Paper

Influence of Bound Water on the Interaction of the Same-Nature and Different-Nature Chemical Groups of Drugs and Receptors

Felix S. Dukhovich, Mikhail Darkhovskii

Posted

Dec 02, 2020

10.26434/chemrxiv.13252610.v1

Organic Chemistry

Working Paper

Diels-Alder Reaction of β-Fluoro-β-nitrostyrenes with Cyclic Dienes

Savva A. Ponomarev, Roman V. Larkovich, Alexander S. Aldoshin, Andrey A. Tabolin, Sema L. Ioffe, Jonathan Groß, Till Opatz, Valentine Nenajdenko

Posted

Dec 02, 2020

10.26434/chemrxiv.13312706.v1

Theoretical and Computational Chemistry

Working Paper

AIDrugApp: Artificial Intelligence-based Web-App for Virtual Screening of Inhibitors against SARS-COV-2

Divya Karade, Vikas Karade

Posted

Dec 02, 2020

10.26434/chemrxiv.13312661.v1

Physical Chemistry

Working Paper

Unraveling the Growth Mechanism of Magic-Sized Semiconductor Nanocrystals

Aniket S. Mule, Sergio Mazzotti, Aurelio A. Rossinelli, Marianne Aellen, P. Tim Prins, Johanna C. van der Bok, Simon F. Solari, Yannik M. Glauser, Priyank V. Kumar, Andreas Riedinger, David J. Norris

Posted

Dec 02, 2020

10.26434/chemrxiv.13311881.v1

Catalysis

Working Paper

Substrate Inhibition by the Blockage of Product Release and Its Control by Tunnel Engineering

Piia Kokkonen, Andy Beier, Stanislav Mazurenko, Jiri Damborsky, David Bednar, Zbynek Prokop

Posted

Dec 02, 2020

10.26434/chemrxiv.13311614.v1

Analytical Chemistry

Working Paper

Adaptive pixel mass recalibration for mass spectrometry imaging based on locally endogenous biological signals.

Raphaël La Rocca, Christopher Kune, Mathieu Tiquet, Lachlan Stuart, Gauthier Eppe, Theodore Alexandrov, Edwin De Pauw, Loïc Quinton

Posted

Dec 03, 2020

10.26434/chemrxiv.12901679.v2

Materials Science

Working Paper

Taming ROS: Mitochondria-Targeted AIEgen for Neuron Protection via Photosensitization-Triggered Autophagy

Chao Chen, Ruoyao Zhang, Jianyu Zhang, Yufan Zhang, Haoke Zhang, Zaiyu Wang, Xiaolin Huang, Sijie Chen, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Dan Ding, Ben Zhong Tang

Posted

Dec 03, 2020

10.26434/chemrxiv.13134695.v1

Physical Chemistry

Working Paper

A Theoretical Stereoselectivity Model of Photochemical Denitrogenations of Diazoalkanes Towards Strained 1,3-Dihalogenated Bicyclobutanes

Jingbai Li, Rachel Stein, Steven Lopez

Posted

Dec 03, 2020

10.26434/chemrxiv.13317902.v1

Organic Chemistry

Working Paper

Double Ligand-Enabled Ni-Catalyzed C-H Alkenylation of Amines with Alkynes

Wei-Wei Yao, Ran Li, Hao Chen, Ming-Kai Chen, Yu-Xin Luan, Yi Wang, Zhi-Xiang Yu, mengchun ye

Posted

Dec 03, 2020

10.26434/chemrxiv.13315622.v1

Theoretical and Computational Chemistry

Working Paper

Molecular Frame Dipole Moment of Diatomic Molecules within Relativistic Coupled-Cluster Framework: A Comparative Study of Expectation Value vs. Energy Derivative Approach

Soumi Haldar, Kaushik Talukdar, Malaya K Nayak, Sourav Pal

Posted

Dec 03, 2020

10.26434/chemrxiv.13318151.v1

Materials Science

Working Paper

Printed Silver Electrode for Silicon-based Schottky Barrier Diode: High Rectification Ratio Enabled by Ag/p-Si Interface Exceeds Theoretical Barrier Height

Masashi Saitoh, Toshiyuki Tamai

Posted

Dec 03, 2020

10.26434/chemrxiv.13316555.v1

Biological and Medicinal Chemistry

Working Paper

Xenon Gas Inhibits the Enzyme Furin In Vitro

David Beihl

Posted

Dec 03, 2020

10.26434/chemrxiv.13315571.v1

Materials Science

Working Paper

Monolayer Nanosheets Formed by Liquid Exfoliation of Charge-as-Sisted Hydrogen-Bonded Frameworks

Josh Nicks, Stephanie Boer, Nicholas White, jonathan Foster

Posted

Dec 03, 2020

10.26434/chemrxiv.13322768.v1

Materials Science

Working Paper

Bio-inspired co-Polyesters of Hydroxy-Fatty Acids Extracted from Tomato Peel Agro-Wastes and Glycerol with Tunable Mechanical, Thermal and Barrier Properties

Mathilde Marc, Regis Risani, Eric Desnoes, Xavier Falourd, Bruno pontoire, Rubens Rodriguez, rita escorcio, Ana Paula Batista, Romain Valentin, Nathalie GONTARD, Cristina Silva Pereira, Christelle lopez, Eric Leroy, Denis Lourdin, Didier Marion, Benedicte Bakan

Posted

Dec 03, 2020

10.26434/chemrxiv.12608789.v2

Chemical Engineering and Industrial Chemistry

Working Paper

Advanced Real-Time Process Analytics for Multistep Synthesis in Continuous Flow

Peter Sagmeister, René Lebl, Ismael Castillo, Jakob Rehrl, Martin Horn, Julia Kruisz, Martin Sipek, Stephan Sacher, David Cantillo, Jason Williams, C. Oliver Kappe

Posted

Dec 03, 2020

10.26434/chemrxiv.13299488.v2

Physical Chemistry

Working Paper

Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition

Tianyu Zhu, Troy Van Voorhis

Posted

Dec 03, 2020

10.26434/chemrxiv.13184261.v2

Biological and Medicinal Chemistry

Working Paper

Biocatalytic Synthesis of 2-Seleno Pyrimidine Nucleosides via Transglycosylation

Katja Hellendahl, Felix Kaspar, Xinrui Zhou, Zhaoyi Yang, Zhen Huang, Peter Neubauer, Anke Kurreck

Posted

Dec 03, 2020

10.26434/chemrxiv.13318202.v1

Materials Chemistry

Working Paper

Engineering Donor-Acceptor Conjugated Polymers for High-Performance and Fast-Response Organic Electrochemical Transistors

Hanyu Jia, Zhen Huang, Peiyun Li, song zhang, yunfei wang, jie-yu wang, Xiaodan Gu, Ting Lei

Posted

Dec 04, 2020

10.26434/chemrxiv.13325228.v1

Theoretical and Computational Chemistry

Working Paper

High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers

Mohammad Atif Faiz Afzal, Andrea Browning, Alexander Goldberg, Mathew D. Halls, Jacob L. Gavartin, Tsuguo Morisato, Thomas F. Hughes, David J. Giesen, Joseph E. Goose

Posted

Dec 04, 2020

10.26434/chemrxiv.12250229.v2

Physical Chemistry

Working Paper

Unveiling the Coexistence of Cis and Trans Isomers in the Hydrolysis of ZrO2: A Coupled DFT and High-Resolution Photoelectron Spectroscopy Study

Ali Abou Taka, Mark Babin, Xianghai Sheng, Jessalyn DeVine, Daniel Neumark, Hrant Hratchian

Posted

Dec 04, 2020

10.26434/chemrxiv.13177130.v2

Biological and Medicinal Chemistry

Working Paper

Structures of LnmK a Bifunctional Acyltransferase/Decarboxylase with Substrate Analogs Reveals Basis for Selectivity and Stereospecificity

Lee M Stunkard, Benjamin J. Kick, Jeremy Lohman

Posted

Dec 04, 2020

10.26434/chemrxiv.13315235.v1

Materials Science

Working Paper

Fluorescent Nanodiamond–Nanogels for Nanoscale Sensing and Photodynamic Applications

Yingke Wu, Md Noor A Alam, Priyadharshini Balasubramanian, Pia Winterwerber, Anna Ermakova, Michael Müller, Manfred Wagner, Fedor Jelezko, Marco Raabe, Tanja Weil

Posted

Dec 04, 2020

10.26434/chemrxiv.13317494.v2

Theoretical and Computational Chemistry

Working Paper

Molecular Docking Approaches to Suggest the Anti-Mycobacterial Targets of Natural Products

Rafael Baptista, Sumana Bhowmick, Shen Jianying, Luis Mur

Posted

Dec 04, 2020

10.26434/chemrxiv.13325690.v1

Inorganic Chemistry

Working Paper

Controlling Multiple Orderings in Metal Thiocyanate Molecular Perovskites Ax{Ni[Bi(SCN)6]}

Jie Yie Lee, Sanliang Ling, Stephen Argent, Mark Senn, Laura Cañadillas-Delgado, Matthew Cliffe

Posted

Dec 04, 2020

10.26434/chemrxiv.13325735.v1

Biological and Medicinal Chemistry

Working Paper

Constrained Peptides Mimic a Viral Suppressor of RNA Silencing

Arne Kuepper, Niall McLoughlin, Saskia Neubacher, Estel Collado-Camps, Nithin Chandran, Sunandan Mukherjee, Lucas Bethge, Janusz Bujnicki, Roland Brock, Stefan Heinrichs, Tom Grossmann

Posted

Dec 04, 2020

10.26434/chemrxiv.13325264.v1

Chemical Education

Working Paper

How Scientific is Chemistry?

Sebastian Kozuch

Posted

Dec 04, 2020

10.26434/chemrxiv.13303481.v1

Materials Chemistry

Working Paper

Three-Dimensional Triptycene-Based Covalent Organic Frameworks with ceq or acs Topology

Hui Li, Fengqian Chen, Xinyu Guan, JIali Li, Cuiyan Li, Bin Tang, Valentin Valtchev, Yushan Yan, Shilun Qiu, Qianrong Fang

Posted

Dec 04, 2020

10.26434/chemrxiv.13311602.v1

Analytical Chemistry

Working Paper

Non-Target Screening of Organic Compounds in Offshore Produced Water by GC×GC-MS

Sofie Nitsche Bergfors, Anh Khoa Huynh Ho, Annette Eva Jensen, Jonas Sundberg

Posted

Dec 07, 2020

10.26434/chemrxiv.13317938.v1

Organic Chemistry

Working Paper

Esterifications with 2-(Trimethylsilyl)ethyl 2,2,2- Trichloroacetimidate

Wenhong Lin, Shea T. Meyer, Shawn Dormann, John D. Chisholm

Posted

Dec 07, 2020

10.26434/chemrxiv.13331036.v1

Biological and Medicinal Chemistry

Working Paper

Therapeutic Drug Monitoring: Performance of a FRET-Based Point-Of-Care Immunoassay for the Quantitation of Infliximab and Adalimumab in Blood

Edgar Ong, Ruo Huang, Richard Kirkland, Stefan Westin, Jared Salbato, Kurt Bray, Larry Mimms, Michael Hale, Valerie Day

Posted

Dec 07, 2020

10.26434/chemrxiv.13277321.v2

Biological and Medicinal Chemistry

Working Paper

Screening of World Approved Drugs against Highly Dynamical Spike Glycoprotein SARS-CoV-2 using CaverDock and Machine Learning

Gaspar Pinto, Ondrej Vavra, Sérgio M. Marques, Jiri Filipovic, David Bednar, Jiri Damborsky

Posted

Dec 07, 2020

10.26434/chemrxiv.13168883.v2

Organometallic Chemistry

Working Paper

Catalytic Synthesis of Cyclic Guanidines via Hydrogen Atom Transfer and Radical-Polar Crossover

Shunya Ohuchi, Hiroki Koyama, Hiroki Shigehisa

Posted

Dec 07, 2020

10.26434/chemrxiv.13318421.v2

Catalysis

Working Paper

Bifunctional Pt-IrO2 Catalysts for the Oxygen Evolution and Oxygen Reduction Reactions: Alloy Nanoparticles vs. Nanocomposite Catalysts

Jia Du, Jonathan Quinson, Daming Zhang, Francesco Bizzotto, Alessandro Zana, Matthias Arenz

Posted

Dec 07, 2020

10.26434/chemrxiv.12919190.v2

Catalysis

Working Paper

Electrochemical Reduction of CO2 to Ethylene with 32% Lower Energy at 80% Lower Cost via Coproduction of Glycolic Acid

Mohd Adnan Khan, Shariful Nabil, Tareq A. Al-Attas, Soumyabrata Roy, M.M. Rahman, Steve Larter, Pulickel M. Ajayan, Jinhuang Hu, Md Kibria

Posted

Dec 07, 2020

10.26434/chemrxiv.13331204.v1

Organic Chemistry

Working Paper

A Cost-Effective and Eco-Friendly Way to Dihydroxylate Terminal and Internal Alkenes Using Hydrogen Peroxide/formic Acid

Chia-Wei Hsu, Trevor Dzwiniel, Krzysztof Pupek

Posted

Dec 07, 2020

10.26434/chemrxiv.13268942.v2

Catalysis

Working Paper

A 3D-Printed Open Access Photoreactor Designed for Versatile Applications in Photoredox- & Photoelectrochemical Synthesis

Florian Schiel, Christoph Peinsipp, Stefan Kornigg, Dietrich Böse

Posted

Dec 07, 2020

10.26434/chemrxiv.13302539.v2

Nanoscience

Working Paper

The Influence of the Artificial Nanostructure on the LiF Formation at the Solid-electrolyte Interphase of Carbon-based Anodes

Katrine Louise Svane, Sebastian Zimmer Lefmann, Mads Schousboe Vilmann, Jan Rossmeisl, Ivano E. Castelli

Posted

Dec 07, 2020

10.26434/chemrxiv.13332464.v1

Theoretical and Computational Chemistry

Working Paper

Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis

Jiawei Peng, Yu Xie, Deping Hu, Zhenggang Lan

Posted

Dec 07, 2020

10.26434/chemrxiv.13332530.v1

Analytical Chemistry

Working Paper

Transportable Automated HRMS Platform Enables Insights into Water Quality Dynamics in Real Time

Michael Stravs, Christian Stamm, Christoph Ort, Heinz Singer

Posted

Dec 07, 2020

10.26434/chemrxiv.13333286.v1

Theoretical and Computational Chemistry

Working Paper

Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor-Acceptor Copolymers

Jacob Terence Blaskovits, Maria Fumanal, Sergi Vela, Raimon Fabregat, Clemence Corminboeuf

Posted

Dec 07, 2020

10.26434/chemrxiv.13333475.v1

Nanoscience

Working Paper

A Simple and Soft Chemical Deaggregation Method Producing Single-Digit Detonation Nanodiamonds

Daiki Terada, Frederick T.-K. So, Bodo Hattendorf, Eiji Ōsawa, Masahiro Shirakawa, Ryuji Igarashi, Takuya Segawa

Posted

Dec 07, 2020

10.26434/chemrxiv.13333640.v1

Theoretical and Computational Chemistry

Working Paper

Advances in Automated Transition State Theory Calculations: Improvements on the AutoTST Framework

Nathan Harms, Carl Underkoffler, Richard West

Posted

Dec 07, 2020

10.26434/chemrxiv.13277870.v2

Analytical Chemistry

Working Paper

TArget-Responsive Subcellular Catabolism Analysis for Early-stage Antibody-Drug Conjugates Screening and Assessment

Hua Sang, Jiali Liu, Fang Zhou, Xiaofang Zhang, Jingwei Zhang, Yazhong Liu, Guangji Wang, Hui Ye

Posted

Dec 07, 2020

10.26434/chemrxiv.13309454.v1

Theoretical and Computational Chemistry

Working Paper

Ultra-Large-Scale Ab Initio Quantum Chemical Computation of Bio-Molecular Systems: The Case of Spike Protein of SARS-CoV-2 Virus

Wai-Yim Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik

Posted

Dec 07, 2020

10.26434/chemrxiv.13335356.v1

Biological and Medicinal Chemistry

Working Paper

Efficient and Flexible Synthesis of New Photoactivatable Propofol Analogs

Kenneth Skinner, Joseph Wzorek, Daniel Kahne, Rachelle Gaudet

Posted

Dec 07, 2020

10.26434/chemrxiv.13335428.v1

Biological and Medicinal Chemistry

Working Paper

Chemoselective Copper-Mediated Radical Modification of Selenocysteines in Peptides and Proteins

Zhenguang Zhao, Norman Metanis

Posted

Dec 07, 2020

10.26434/chemrxiv.13336871.v1

Catalysis

Working Paper

Low Cost, Easy Scalable High Entropy Alloy (HEA) FeCoNiZnGa for High-Efficiency Oxygen Evolution Reaction (OER)

Lalita Sharma, Nirmal Kumar, Rakesh Das, Khushu Tiwari, Chandra Sekhar Tiwary, Krishanu Biswas, Aditi Halder

Posted

Dec 07, 2020

10.26434/chemrxiv.13336679.v1

Biological and Medicinal Chemistry

Working Paper

Comprehensive Virtual Screening of the Antiviral Potentialities of Marine Polycyclic Guanidine Alkaloids against SARS-CoV-2 (Covid-19)

Amr El-Demerdash, Ahmed M. Metwaly, Tarek Mohamed Abd El-Aziz4, Ibrahim H. Eissa, James D. Stockand

Posted

Dec 07, 2020

10.26434/chemrxiv.13335899.v1

Energy

Working Paper

Prospects of Sunlight Driven Air-to-Methanol Synthesis via CO2 Electrolysis

muflih Adnan, Mohd Adnan Khan, Pulickel M. Ajayan, M.M. Rahman, Jinhuang Hu, Md Kibria

Posted

Dec 07, 2020

10.26434/chemrxiv.13335851.v1

Biological and Medicinal Chemistry

Working Paper

Biosynthesis of Triangular-Shape ZnO Nanoparticles Using Tecoma Stans and Its Antimicrobial Activity

Samuel Lalthazuala Rokhum, Aayushi Biswas, Bishwajit Changmai, Vanlalveni Chhangte, R. Lalfakzuala, Soumitra Nath

Posted

Dec 07, 2020

10.26434/chemrxiv.13337072.v1

Organic Chemistry

Working Paper

Boronic Acid with High Oxidative Stability and Utility in Biological Contexts

Brian Graham, Ian W. Windsor, Brian Gold, Ronald Raines

Posted

Dec 07, 2020

10.26434/chemrxiv.13337399.v1

Organic Chemistry

Working Paper

Amphiphilic Biaryl Monophosphine Ligands by Regioselective Sulfonation

Jacob Rodriguez, Heemal Dhanjee, Stephen L. Buchwald

Posted

Dec 07, 2020

10.26434/chemrxiv.13337471.v1

Physical Chemistry

Working Paper

Development of Lock-in Based Overtone Modulated MARY Spectroscopy for Detection of Weak Magnetic Field Effects

Marcin Konowalczyk, Olivia Foster Vander Elst, Jonathan Storey

Posted

Dec 08, 2020

10.26434/chemrxiv.13338320.v1

Organometallic Chemistry

Working Paper

Highly Sterically Encumbered Gold Acyclic Diaminocarbene Complexes: Overriding Electronic Control in Regiodivergent Gold Catalysis

Aaron Ruch, matthew ellison, John Nguyen, Fanji Kong, Sachin Handa, Vladimir Nesterov, LeGrande Slaughter

Posted

Dec 08, 2020

10.26434/chemrxiv.13338116.v1

Organic Chemistry

Working Paper

Diastereoselective Synthesis of Spiro and Chlorocyclopropanes from Camphorpyrazolidinone derived -Unsaturated Amides

Sudershan Reddy Gondi

Posted

Dec 08, 2020

10.26434/chemrxiv.13338770.v1

Organic Chemistry

Working Paper

Coronene: A High-Voltage Anion De-insertion Cathode for Potassium-Ion Battery

Minami Kato, Titus Masese, Kazuki Yoshii

Posted

Dec 08, 2020

10.26434/chemrxiv.13302959.v2

Theoretical and Computational Chemistry

Working Paper

Controlling the Heterodimerisation of the Phytosulfokine Receptor 1 (PSKR1) via Island Loop Modulation

Joao Victor de Souza Cunha, Matthew Kondal, Piotr Zaborniak, Ryland Cairns, Agnieszka K. Bronowska

Posted

Dec 08, 2020

10.26434/chemrxiv.13333952.v2

Physical Chemistry

Working Paper

Resolving impurities in atomic layer deposited aluminum nitride through low cost, high efficiency precursor design

Sydney Buttera, Polla Rouf, Petro Deminskyi, Nathan O'Brien, Henrik Pedersen, Sean Barry

Posted

Dec 08, 2020

10.26434/chemrxiv.13129910.v3

Theoretical and Computational Chemistry

Working Paper

Molecular Modelling Reveals Eight Novel Druggable Binding Sites in SARS-CoV-2’s Spike Protein

Ilke Ugur Marion, Antoine Marion

Posted

Dec 08, 2020

10.26434/chemrxiv.13292768.v2

Materials Science

Working Paper

Crystal and Electronic Facet Analysis of Ultrafine Ni2P Particles by Solid-State NMR Nanocrystallography

Wassilios Papawassiliou, José P. Carvalho, Nikolaos Panopoulos, Yasser Alwahedi, Vijay Kumar Shankarayya Wadi, Xinnan Lu, Kyriaki Polychronopoulou, Jin Bae Lee, Sanggil Lee, Chang Yeon Kim, Hae Jin Kim, Marios Katsiotis, Vasileios Tzitzios, Marina Karagianni, Michael Fardis, Georgios Papavassiliou, Andrew Pell

Posted

Dec 08, 2020

10.26434/chemrxiv.13338905.v1

Organometallic Chemistry

Working Paper

Synthesis of 4,5-Benzotropone Pi-Complexes of Iron, Rhodium and Iridium and Their Potential Use in Catalytic Borrowing Hydrogen Reactions

Takuya Kodama, Yuki Kawashima, Zhirong Deng, Mamoru Tobisu

Posted

Dec 08, 2020

10.26434/chemrxiv.13340219.v1

Materials Science

Working Paper

TD-DFT and Experimental Methods for Unraveling the Energy Distribution of Charge-Transfer Triplet/Singlet States of a TADF Molecule in a Frozen Matrix

Seung-Je Woo, Jang-Joo Kim

Posted

Dec 08, 2020

10.26434/chemrxiv.13338986.v1

Organic Chemistry

Working Paper

On the Aromaticity and Acidity of 1-Hydroxy-4,5-benzotropylium Derivatives

Takuya Kodama, Yuki Kawashima, Zhirong Deng, Mamoru Tobisu

Posted

Dec 08, 2020

10.26434/chemrxiv.13340468.v1

Biological and Medicinal Chemistry

Working Paper

Ru Catalyst Facilitates Total Chemical Protein Synthesis to Investigate the Effect of Epigenetic Modifications Decorated on Linker Histone H1.2 and Heterochromatin Protein 1α (HP1α)

Naoki Kamo, Tomoya Kujirai, Hitoshi Kurumizaka, Hitoshi Murakami, Gosuke Hayashi, Akimitsu Okamoto

Posted

Dec 08, 2020

10.26434/chemrxiv.13340582.v1

Analytical Chemistry

Working Paper

Practically Achievable Process Performance Limits for Pressure-Vacuum Swing Adsorption Based Post-Combustion CO2 Capture

Kasturi Nagesh Pai, Vinay Prasad, Arvind Rajendran

Posted

Dec 08, 2020

10.26434/chemrxiv.13340579.v1

Materials Science

Working Paper

Deciphering Molecular Self-Assembly through Electron Microscopy and Fluorescence Correlation Spectroscopy

Subhankar Kundu, Arkaprava Chowdhury,, Somen Nandi, Kankan Bhattacharyya, Abhijit Patra

Posted

Dec 08, 2020

10.26434/chemrxiv.13340675.v1

Physical Chemistry

Working Paper

Super-Resolution Mapping of a Chemical Reaction Driven by Plasmonic Near-Fields

Ruben Hamans, Matteo Parente, Andrea Baldi

Posted

Dec 08, 2020

10.26434/chemrxiv.13340804.v1

Biological and Medicinal Chemistry

Working Paper

Interactions of Peptide Coated Gold Nanoparticles with Spike Protein of the SARS-CoV-2: A Basis for Design of a Simple and Rapid Detection Tool

Nitu Verma, Yogesh Badhe, Rakesh Gupta, Auhin Maparu, Beena Rai

Posted

Dec 08, 2020

10.26434/chemrxiv.13341449.v1

Biological and Medicinal Chemistry

Working Paper

Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Dynamics in the Reaction Mechanism

Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón

Posted

Dec 08, 2020

10.26434/chemrxiv.13340942.v1

Biological and Medicinal Chemistry

Working Paper

Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of IMP Type Metallo-β-Lactamases

Kamaleddin Tehrani, Nicola Wade, Vida Mashayekhi, Nora Brüchle, Willem Jespers, Koen Voskuil, Diego Pesce, Matthijs J. van Haren, Gerard van Westen, Nathaniel Martin

Posted

Dec 08, 2020

10.26434/chemrxiv.13341902.v1

Materials Science

Working Paper

Thermal Conductivity of PDMS Filled with Hollow Glass Microspheres

Sergei Vlassov, Sven Oras, Martin Timusk, Vahur Zadin, Ilja Sosnin, Rünno Lõhmus, Leonid M. Dorogin

Posted

Dec 08, 2020

10.26434/chemrxiv.13342208.v1

Biological and Medicinal Chemistry

Working Paper

The Passive Permeability Landscape Around Geometrically Diverse Hexa- and Heptapeptide Macrocycles

Chad Townsend, Eva Jason, Matthew R. Naylor, Cameron R. Pye, Joshua A. Schwochert, Quinn Edmondson, R. Scott Lokey

Posted

Dec 09, 2020

10.26434/chemrxiv.13335941.v1

Energy

Working Paper

Predicting Hydrogen Storage in MOFs via Machine Learning

Alauddin Ahmed, Donald Siegel

Posted

Dec 09, 2020

10.26434/chemrxiv.13345250.v1

Physical Chemistry

Working Paper

Unraveling the Activity of Iron Carbide Clusters Embedded in Silica for Thermocatalytic Conversion of Methane

Gopal K. Dixit, Manish Kumar, Ankita Katiyar, Antonius P. J. Jansen, Alexander van Bavel, Ravi Agrawal, Prathamesh M. Shenai, Varadharajan Srinivasan

Posted

Dec 09, 2020

10.26434/chemrxiv.13347107.v1

Biological and Medicinal Chemistry

Working Paper

MM-PBSA and the Importance of the Dielectric Constant for Kinase Drug Design

Melanie Schneider, Gilles Labesse

Posted

Dec 09, 2020

10.26434/chemrxiv.13347368.v1

Agriculture and Food Chemistry

Working Paper

A Quick NIR Based Method for Ascertaining Coffee and Chicory Percentage in a Mixture

Nanishankar Harohally, Cyril Thomas

Posted

Dec 09, 2020

10.26434/chemrxiv.13347338.v1

Analytical Chemistry

Working Paper

A Novel High-Throughput FLIPR Tetra Based Method for Capturing Highly Confluent Kinetic Data for Structure-Kinetic Relationship Guided Early Drug Discovery

Puneet Khurana, Lisa McWilliams, Jonathan Wingfield, Derek Barratt, Bharath Srinivasan

Posted

Dec 09, 2020

10.26434/chemrxiv.13347524.v1

Nanoscience

Working Paper

In Situ Scanning X-Ray Diffraction Reveals Strain Variations in Electrochemically Grown Nanowires

Alfred Larsson, Giuseppe abbondanza, lisa rämisch, weronica linpe, Dmitri Novikov, Edvin Lundgren, Gary S. Harlow

Posted

Dec 09, 2020

10.26434/chemrxiv.13347938.v1

Organic Chemistry

Working Paper

Tales of the Unexpected: Selectivity of Nucleophilic Additions to Zigzag Nanographene Diones

Peter Ribar, Leos Valenta, Tomas Solomek, Michal Juricek

Posted

Dec 09, 2020

10.26434/chemrxiv.13348049.v1

Biological and Medicinal Chemistry

Working Paper

Expanding the Phytoalexin Chemical Space: Tropalexins a and B from Tropaeolum Majus Suggest Evolutionary Conservation of Biosynthetic Enzymes

M. Soledade C. Pedras, Mahla Alavi

Posted

Dec 09, 2020

10.26434/chemrxiv.13350335.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Treatment of Severely-Deteriorated Post-Fire Runoff: A Comparison of Conventional and High-Rate Clarification to Demonstrate Key Drinking Water Treatment Capabilities and Challenges

Jesse Skwaruk, Monica Emelko, Uldis Silins, Micheal Stone

Posted

Dec 10, 2020

10.26434/chemrxiv.13350785.v1

Organic Chemistry

Working Paper

Correlation between Yield and Reduced Mass of Raw Materials in Intermolecular and Intramolecular Cyclization Reactions

Masatoshi Kawashima

Posted

Dec 10, 2020

10.26434/chemrxiv.13350974.v1

Materials Science

Working Paper

Microfluidics Featuring Multilayered Hydrogel Assemblies Enable Real-Time NMR-Monitoring of Enzyme Cascade Reactions

Nurdiana Nordin, lorenzo bordonali, Hossein Davoodi, Novindi Dwi Ratnawati, Gudrun Gygli, Jan G. Korvink, Vlad Badilita, Neil MacKinnon

Posted

Dec 10, 2020

10.26434/chemrxiv.13352324.v1

Physical Chemistry

Working Paper

pH and Anion Effects on Cu-Phosphate Interfaces for CO Electroreduction

Paula Sebastián Pascual, Amanda Schramm Petersen, Alexander Bagger, Jan Rossmeisl, María Escudero-Escribano

Posted

Dec 10, 2020

10.26434/chemrxiv.12745193.v2

Materials Chemistry

Working Paper

Metallophilicity-Induced Clusterization: Single-Component White-Light Clusteroluminescence with Stimuli Responses

Xueqian ZHAO, Parvej Alam, Jianyu Zhang, Shiyun Lin, Qian Peng, Jun Zhang, Guodong Liang, Jing Zhang, Herman H.-Y. Sung, Jacky W. Y. Lam, ian duncan williams, Zheng Zhao, Xinggui Gu, Ben Zhong Tang

Posted

Dec 10, 2020

10.26434/chemrxiv.13341209.v1

Physical Chemistry

Working Paper

Triplet Stabilization for the Enhanced Drug Photorelease from Sunscreen-Based Photocages

Mauricio Lineros-Rosa, Maria Consuelo Cuquerella, Antonio Francés-Monerris, Antonio Monari, Miguel Angél Miranda, Virginie Lhiaubet-Vallet

Posted

Dec 10, 2020

10.26434/chemrxiv.13194110.v2

Inorganic Chemistry

Working Paper

Switching on Near-Infrared Light in Lanthanide-doped CsPbCl3 Perovskite Nanocrystals.pdf

Min Zeng, Federico Locardi, Dimitrije Mara, Zeger Hens, Rik Van Deun, Flavia Artizzu

Posted

Dec 10, 2020

10.26434/chemrxiv.13352549.v1

Biological and Medicinal Chemistry

Working Paper

B-Cell Epitope Discovery: The First Protein Flexibility-Based Algorithm – Zika Virus Conserved Epitope Demonstration

Daniel W. Biner, Jason S. Grosch, Peter J. Ortoleva

Posted

Dec 10, 2020

10.26434/chemrxiv.12834977.v3

Organic Chemistry

Working Paper

Endohedral Hydrogen Bonding Templates the Formation of a Highly Strained Covalent Organic Cage Compound

Natalie Schäfer, Michael Bühler, Lisa Heyer, Merle Röhr, Florian Beuerle

Posted

Dec 10, 2020

10.26434/chemrxiv.13353257.v1

Analytical Chemistry

Working Paper

Efficient PCA-Exploration of High-Dimensional Datasets

Oxana Ye. Rodionova, Sergey Kucheryavskiy, Alexey L. Pomerantsev

Posted

Dec 10, 2020

10.26434/chemrxiv.13340711.v1

Theoretical and Computational Chemistry

Working Paper

Inhibition of SARS-CoV-2 Main Protease: A Repurposing Study That Targets the Dimer Interface of the Protein

Hanife Pekel, Metehan Ilter, Ozge Sensoy

Posted

Dec 10, 2020

10.26434/chemrxiv.13353434.v1

Catalysis

Working Paper

Local Structural Changes in Polyamorphous (Ni,Fe)Ox Electrocatalysts Suggest a Dual-Site Oxygen Evolution Reaction Mechanism

Martin Schoen, Nicholas Randell, Oliver Calderon, Santiago Jimenez Villegas, Katelynn Daly, Roman Chernikov, Simon Trudel

Posted

Dec 10, 2020

10.26434/chemrxiv.13356614.v1

Biological and Medicinal Chemistry

Working Paper

Nature as a Treasure Trove for Anti-COVID-19: Luteolin and Naringenin from Indonesian Traditional Herbal Medicine Reveal Potential SARS-CoV-2 Mpro Inhibitors Insight from in Silico Studies

Wahyu Prasetyo, Triana Kusumaningsih, Maulidan Firdaus

Posted

Dec 11, 2020

10.26434/chemrxiv.13356842.v1

Catalysis

Working Paper

Zero-valent Palladium Single-Atoms Catalysts Confined in Black Phosphorus for Efficient Semi-hydrogenation

cheng chen, Ou Wei, Yam Kahmeng, Xi Shibo, Zhao Xiaoxu, Chen Si, Jing Li, Lvy Pin, Ma Lu, Xu Haomin, Yu Wei, Fang Hanyan, Yao Chuanhao, Hai Xiao, Ming Joo Koh, Lin Ming, Stephen J. Pennycook, Lu Junling, Du Yonghua, Su Chenliang, Zhang Chun, Jiong Lu

Posted

Dec 11, 2020

10.26434/chemrxiv.13356884.v1

Biological and Medicinal Chemistry

Working Paper

In silico screening for natural ligands to non-structural nsp7 conformers of SARS coronaviruses

Rafael Blasco, Julio Coll

Posted

Dec 11, 2020

10.26434/chemrxiv.12952115.v2

Theoretical and Computational Chemistry

Working Paper

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond

Posted

Dec 11, 2020

10.26434/chemrxiv.9897365.v4

Organic Chemistry

Working Paper

Phytochemical Screening, Antioxidant and Antibacterial Activity of the Root Extract of Cyphostemma Adenocaule (Steud. Ex A. Rich.) Wild & R.B.Drumm

Abdulbasit Haliru Yakubu, Mohammed Mustapha Mohammed, Abdulqadir bukar bababe, Hassan Yesufu

Posted

Dec 11, 2020

10.26434/chemrxiv.13296389.v1

Catalysis

Working Paper

Trapping the Short-Chain Odd Carbon Number Olefins Using Nickel(II)-catalyzed Tandem Ethylene Oligomerization and Friedel-Crafts Alkylation of Toluene

Sergey Zubkevich, Vladislav Tuskaev, Svetlana Gagieva, Alexander Pavlov, Viktor N. Khrustalev, Anton Kosov, Olga Polyakova, Dmitry N. Zarubin, Elena G. Kononova, Valeria N. Talanova, Boris M. Bulychev

Posted

Dec 11, 2020

10.26434/chemrxiv.13359551.v1

Materials Science

Working Paper

From Starphenes to Non-Benzenoid Linear Conjugated Polymers by Substrate Templating

Mohammed S. G. Mohammed, James Lawrence, Fátima García, Pedro Brandimarte, Alejandro Berdonces-Layunta, Dolores Pérez, Daniel Sánchez-Portal, Diego Peña, Dimas de Oteyza

Posted

Dec 11, 2020

10.26434/chemrxiv.13359440.v1

Energy

Working Paper

Characterising Lithium-Ion Electrolytes via Operando Raman Microspectroscopy

Jack Fawdon, Johannes Ihli, Fabio La Mantia, Mauro Pasta

Posted

Dec 11, 2020

10.26434/chemrxiv.13359344.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Switchable Electrohydrodynamic Capillary Bridges

Tianxing Ma, Darrel Dsouza, Matthew Signorelli, Krysten Ryerson, Michael Loewenberg, Chinedum Osuji, Jonathan Singer

Posted

Dec 11, 2020

10.26434/chemrxiv.13360394.v1

Inorganic Chemistry

Working Paper

One-Pot, Room-Temperature Conversion of CO2 into Porous Metal−Organic Frameworks

Kentaro Kadota, You-Lee Hong, Yusuke Nishiyama, Easan Sivaniah, Daniel Packwood, Satoshi Horike

Posted

Dec 11, 2020

10.26434/chemrxiv.13363694.v1

Materials Science

Working Paper

The role of conical intersections on the efficiency of fluorescent organic molecular crystals

Miguel Rivera, Ljiljana Stojanovic, Rachel Crespo Otero

Posted

Dec 14, 2020

10.26434/chemrxiv.12058953.v2

Theoretical and Computational Chemistry

Working Paper

∆SCF Dyson Orbitals and Pole Strengths from Natural Ionization Orbitals

Hassan Harb, Hrant Hratchian

Posted

Dec 14, 2020

10.26434/chemrxiv.13365326.v1

Catalysis

Working Paper

Chemo-Bio Catalysis Using Carbon Supports: Application in H2-Driven Cofactor Recycling

Xu Zhao, Sarah Cleary, Ceren Zor, Nicole Grobert, Holly Reeve, Kylie Vincent

Posted

Dec 14, 2020

10.26434/chemrxiv.13365386.v1

Polymer Science

Working Paper

Reversible Multilayered Vesicle-like Structures with Fluid Hydrophobic and Interpolyelectrolyte Layers

Anastasiia Murmiliuk, Sergey K. Filippov, Oleg Rud, Peter Košovan, Zdeněk Tošner, Aurel Radulescu, Athanasios Skandalis, Stergios Pispas, Miroslav Šlouf, Miroslav Štěpánek

Posted

Dec 14, 2020

10.26434/chemrxiv.13365659.v1

Materials Science

Working Paper

Exploring the Effects of Bay Position Chlorination on the Emissive Properties of Chloro-(Chloro)n-Boron Subnaphthalocyanines for Light Emission.

Saul T.E. Jones, Andrew J. Pearson, Jeremy D. Dang, Neil Greenham, Timothy Bender, Dan Credgington

Posted

Dec 14, 2020

10.26434/chemrxiv.13366190.v1

Organic Chemistry

Working Paper

Synthesis of Deuterated Surrogate Standards for the Analysis of Legally Regulated Substances in Cosmetics

Fariña Beatriz, Carlos González, Manuel Lolo, F. Javier Sardina

Posted

Dec 14, 2020

10.26434/chemrxiv.13366274.v1

Earth, Space, and Environmental Chemistry

Working Paper

Exploring the Utility of Compound-Specific Isotope Analysis for Assessing Ferrous Iron-Mediated Reduction of RDX in the Subsurface

Yiran Tong, Matthew J. Berens, Bridget A. Ulrich, Jakov Bolotin, Jennifer H. Strehlau, Thomas Hofstetter, William Arnold

Posted

Dec 14, 2020

10.26434/chemrxiv.13366316.v1

Analytical Chemistry

Working Paper

Detection of a SARS-CoV-2 Sequence with Genosensors Using Data Analysis Based on Information Visualization and Machine Learning Techniques

Juliana Coatrini Soares, Andrey Coatrini Soares, Valquiria Cruz Rodrigues, Pedro Ramon Almeida Oiticica, Paulo Augusto Raymundo-Pereira, José L. Bott-Neto, Lorenzo Antonio Buscaglia, Lucas Daniel Chiba Castro, Lucas Correia Ribas, Leonardo Scabini, Laís Canniatti Brazaca, Daniel Souza Correa, Luiz Henrique Capparelli Mattoso, Maria Cristina Ferreira de Oliveira, André Ponce Leon Ferreira Carvalho, Emanuel Carrilho, Odemir Matinez Bruno, Matias Melendez, Osvaldo N. Oliveira Jr

Posted

Dec 14, 2020

10.26434/chemrxiv.13366379.v1

Materials Science

Working Paper

Collagen Pentablock Copolymers Form Smectic Liquid Crystals as Precursors for Mussel Byssus Fabrication

Franziska Jehle, Tobias Priemel, Michael Strauss, Peter Fratzl, Luca Bertinetti, Matthew Harrington

Posted

Dec 14, 2020

10.26434/chemrxiv.13369043.v1

Theoretical and Computational Chemistry

Working Paper

Quantifying the Long-Range Coupling of Electronic Properties in Proteins with Ab Initio Molecular Dynamics

Zhongyue Yang, Natalia Hajlasz, Adam Steeves, Heather Kulik

Posted

Dec 14, 2020

10.26434/chemrxiv.13368692.v1

Physical Chemistry

Working Paper

On-Surface Porphyrin Transmetalation by Pb/Cu Redox Exchange

Jan Herritsch, Stefan R. Kachel, Qitang Fan, Mark Hutter, Lukas Heuplick, Florian Münster, Michael Gottfried

Posted

Dec 14, 2020

10.26434/chemrxiv.13370147.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Ionic Strength of the Liquid Phase of Different Sludge Streams in a Wastewater Treatment Plant

Thomas Prot, Leon Korving, Mark van Loosdrecht

Posted

Dec 14, 2020

10.26434/chemrxiv.13359437.v1

Physical Chemistry

Working Paper

Response to Comment on “Boosted Molecular Mobility During Common Chemical Reactions”

huan wang, Myeonggon Park, Ruoyu Dong, junyoung kim, Yoon-Kyoung Cho, tsvi tlusty, steve granick

Posted

Dec 14, 2020

10.26434/chemrxiv.13345163.v1

Inorganic Chemistry

Working Paper

Arylphosphonate-Tethered Porphyrins: Fluorescence Silencing Speaks a Metal Language in Living Enterocyte

Claudia Keil, Julia Klein, Franz-Josef Schmitt, Yunus Zorlu, Hajo Haase, Gündoğ Yücesan

Posted

Dec 14, 2020

10.26434/chemrxiv.13369835.v1

Catalysis

Working Paper

Asymmetric Three-Component Olefin Dicarbofunctionalization Enabled by Photoredox and Copper Dual Catalysis

Peng-Zi Wang, Yuan Gao, Jun Chen, Xiao-Die Huan, Wen-Jing Xiao, Jia-Rong Chen

Posted

Dec 14, 2020

10.26434/chemrxiv.13325669.v1

Biological and Medicinal Chemistry

Working Paper

In Silico Screening of Natural Products Isolated from Mexican Herbal Medicines Against COVID-19

Juan Carlos Gomez Verjan, Nadia Alejandra Rivero-Segyra

Posted

Dec 15, 2020

10.26434/chemrxiv.13369454.v1

Analytical Chemistry

Working Paper

Real-time Sensing of Trace Biomarkers from Viruses with a Microfluidic Immunosensor: A Case Study of SARS-CoV-2 Detection in Cold-chain Food

Haochen Qi, Jian Zhang, Jayne Wu, Xin Fang, Fangshuo You, Wenci Zhao, Xiaoru Liu, Ying Chen, Lei Zheng

Posted

Dec 15, 2020

10.26434/chemrxiv.13166774.v3

Theoretical and Computational Chemistry

Working Paper

Integrated Docking and Enhanced Sampling Based Selection of Repurposing Drugs for SARS-CoV-2 by Targeting Host Dependent Factors

Amit Kumawat, Sadanandam Namsani, Debabrata Pramanik, Sudip Roy, Jayant K. Singh

Posted

Dec 15, 2020

10.26434/chemrxiv.13369763.v1

Theoretical and Computational Chemistry

Working Paper

r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

Stefan Grimme, Andreas Hansen, Sebastian Ehlert, Jan-Michael Mewes

Posted

Dec 15, 2020

10.26434/chemrxiv.13333520.v2

Materials Science

Working Paper

Anisotropic Band-Edge Absorption of Millimeter-Size Zn(3-Ptz)2 Single Crystal Metal-Organic Frameworks

Ignacio Chi-Duran, Ruben Fritz, Vanessa Olaya, Rodrigo Urzua-Leiva, Gloria I. Cárdenas-Jirón, Dinesh Pratap Singh, Felipe Herrera

Posted

Dec 15, 2020

10.26434/chemrxiv.13370414.v1

Materials Science

Working Paper

A Nanodiamond-Based Theranostic Agent for Light-Controlled Intracellular Heating and Nanoscale Temperature Sensing

Yingke Wu, Md Noor A Alam, Priyadharshini Balasubramanian, Anna Ermakova, Stefan Fischer, Holger Barth, Manfred Wagner, Marco Raabe, Fedor Jelezko, Tanja Weil

Posted

Dec 15, 2020

10.26434/chemrxiv.13334006.v2

Physical Chemistry

Working Paper

Photoactive Anthraquinone-Based Host-Guest Assembly for Long-Lived Charge Separation

Ajay Jha, Kaustubh R. Mote, Suman Chandra, Perunthiruthy K. Madhu, Jyotishman Dasgupta

Posted

Dec 15, 2020

10.26434/chemrxiv.13356476.v1

Organic Chemistry

Working Paper

Synthesis of 4-O-Alkylated N-Acetylneuraminic Acid Derivatives

Emil Johansson, Rémi Caraballo, Mikael Elofsson

Posted

Dec 15, 2020

10.26434/chemrxiv.13372289.v1

Theoretical and Computational Chemistry

Working Paper

Clustering of Synthetic Routes Using Tree Edit Distance

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Posted

Dec 15, 2020

10.26434/chemrxiv.13372475.v1

Biological and Medicinal Chemistry

Working Paper

Computational Analysis of the Effect of [Tea][Ms] and [Tea][H2PO4] Ionic Liquids on the Structure and Stability of Aβ(17-42) Amyloid Protofibrils

Dorothea Gobbo, Andrea Cavalli, Pietro Ballone, Antonio Benedetto

Posted

Dec 16, 2020

10.26434/chemrxiv.13373024.v1

Materials Science

Working Paper

A Floating Mould Technique for the Programmed Assembly of Protocells into Protocellular Materials Capable of Non-Equilibrium Biochemical Sensing

Agostino Galanti, Rafael Moreno Tortolero, Raihan Azad, Stephen Cross, Sean Davis, Pierangelo Gobbo

Posted

Dec 16, 2020

10.26434/chemrxiv.13373837.v1

Biological and Medicinal Chemistry

Working Paper

Small Molecules to Destabilize the ACE2-RBD Complex: A Molecular Dynamics Study for Potential COVID-19 Therapeutics

Meghdad Razizadeh, Mehdi Nikfar, Yaling Liu

Posted

Dec 16, 2020

10.26434/chemrxiv.13377119.v1

Organic Chemistry

Working Paper

Role of Macrocyclic Conformational Steering in a Kinetic Route toward Bielschowskysin

Paul Scesa, Lyndon M. West, Stephane Roche

Posted

Dec 16, 2020

10.26434/chemrxiv.13377173.v1

Theoretical and Computational Chemistry

Working Paper

PASSer: Prediction of Allosteric Sites Server

Hao Tian, Xi Jiang, Peng Tao

Posted

Dec 16, 2020

10.26434/chemrxiv.13360535.v2

Analytical Chemistry

Working Paper

Assessment of Sauvignon Blanc Aroma and Quality Gradings Based on Static Headspace-Gas Chromatography-Ion Mobility Spectrometry (SHS-GC-IMS): Merging Analytical Chemistry with Machine Learning

Wenyao Zhu, Frank Benkwitz, Paul Kilmartin

Posted

Dec 16, 2020

10.26434/chemrxiv.13347317.v2

Theoretical and Computational Chemistry

Working Paper

A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding

Edward Miller, Robert Murphy, Daniel Sindhikara, Ken Borrelli, Matthew Grisewood, Fabio Ranalli, Steven Dixon, Steven Jerome, Nicholas Boyles, Tyler Day, Phani Ghanakota, Sayan Mondal, Salma B. Rafi, Dawn M. Troast, Robert Abel, Richard Friesner

Posted

Dec 16, 2020

10.26434/chemrxiv.11983845.v2

Inorganic Chemistry

Working Paper

First-Principles Calculations of Point Defect Formation and Anion Diffusion Mechanisms in the Oxyhydride Ba2ScHO3

Akihide Kuwabara, Fumitake Takeiri, Haq Nawaz, Genki Kobayashi

Posted

Dec 16, 2020

10.26434/chemrxiv.12121254.v2

Materials Science

Working Paper

Precise and Efficient Phototheranostics: Molecular Engineering of Photosensitizers with Near-Infrared Aggregation-Induced Emission for Acid-Triggered Nucleus-Targeted Photodynamic Cancer Therapy

Zhijun Zhang, Wenhan XU, Peihong Xiao, Miaomiao Kang, Dingyuan Yan, Haifei Wen, Nan Song, Dong Wang, Ben Zhong Tang

Posted

Dec 16, 2020

10.26434/chemrxiv.13140980.v2

Physical Chemistry

Working Paper

Influence of a Single Ether Bond on Assembly, Orientation, and Miscibility of Phosphocholine Lipids at the Air-Water Interface

Matthias Hoffmann, Simon Drescher, Christian Schwieger, Dariush Hinderberger

Posted

Dec 16, 2020

10.26434/chemrxiv.13370285.v2

Analytical Chemistry

Working Paper

Sialylation Fine-Tunes Glycoprotein Structural Microheterogeneity Associated with Alzheimer’s Disease as Captured by Native Ion Mobility-Mass Spectrometry

Gongyu Li, Ashley Phetsanthad, Min Ma, Qinying Yu, Ashita Nair, Zhen Zheng, Kellen DeLaney, Fengfei Ma, Seungpyo Hong, Lingjun Li

Posted

Dec 16, 2020

10.26434/chemrxiv.13379957.v1

Analytical Chemistry

Working Paper

Ionic Charge Manipulation Using Solution and Gas-Phase Chemistry to Facilitate Analysis of Highly Heterogeneous Protein Complexes in Native Mass Spectrometry

Yang Yang, Chendi Niu, Cedric Bobst, Igor Kaltashov

Posted

Dec 16, 2020

10.26434/chemrxiv.13379975.v1

Materials Science

Working Paper

Photocatalytic Rejuvenation Enabled Self-Sanitizing, Reusable, and Biodegradable Masks Against COVID-19

Qiang Li, Yongchao Yin, Daxian Cao, Pengcheng Luan, Ying Wang, Xiao Sun, hongli zhu

Posted

Dec 16, 2020

10.26434/chemrxiv.13371413.v1

Biological and Medicinal Chemistry

Working Paper

Synthetic Siglec-9 Agonists Inhibit Neutrophil Activation Associated with COVID-19

Corleone Delaveris, Aaron Wilk, Nicholas Riley, Jessica Stark, Samuel Yang, Angela Rogers, Thanmayi Ranganath, Kari Nadeau, Catherine Blish, Carolyn Bertozzi

Posted

Dec 17, 2020

10.26434/chemrxiv.13378148.v1

Inorganic Chemistry

Working Paper

Metrical Oxidation States of 1,4-Diazadiene (DAD) Derived Ligands

F.J. de Zwart, Bente Reus, Annechien A.H. Laporte, Vivek Sinha, Bas de Bruin

Posted

Dec 17, 2020

10.26434/chemrxiv.13378967.v1

Polymer Science

Working Paper

A Rocking-Chair Proton Battery with Conducting Redox Polymer Active Materials and a Protic Ionic Liquid Electrolyte

huan Wang, Rikard Emanuelsson, Christoffer Karlsson, Patric Jannasch, Maria Strømme, Martin Sjödin

Posted

Dec 17, 2020

10.26434/chemrxiv.13379126.v1

Analytical Chemistry

Working Paper

A Mass Spectrometry-Cleavable N-Terminal Tagging Strategy for System-Level Protease Activity Profiling

Zixiang Fang, Maheshika SK Wanigasekara, Akop Yepremyan, Brandon Lam, Pawan Thapa, Frank Foss, Saiful Chowdhury

Posted

Dec 17, 2020

10.26434/chemrxiv.13380089.v1

Inorganic Chemistry

Working Paper

Gold(III) Aryl Complexes as Reagents for Constructing Hybrid Peptide-Based Assemblies via Cysteine S-Arylation

Julia M. Stauber, Arnold L. Rheingold, Alexander Spokoyny

Posted

Dec 17, 2020

10.26434/chemrxiv.13385114.v1

Biological and Medicinal Chemistry

Working Paper

Labeling Preferences of Diazirines with Protein Biomolecules

Alexander West, Giovanni Muncipinto, Hung-Yi Wu, Andrew Huang, Matthew T. Labenski, Christina Woo

Posted

Dec 17, 2020

10.26434/chemrxiv.13373249.v1

Theoretical and Computational Chemistry

Working Paper

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Rae Corrigan, Guowei Qi, Andrew Thiel, Jack Lynn, Brandon Walker, Thomas Casavant, Louis Lagardère, Jean-Philip Piquemal, Jay Ponder, Pengyu Ren, Michael Schnieders

Posted

Dec 17, 2020

10.26434/chemrxiv.13381046.v1

Theoretical and Computational Chemistry

Working Paper

Wrapping up Viruses at Multiscale Resolution: Optimizing PACKMOL and SIRAH Execution for Simulating the Zika Virus.

Martín Soñora, Leandro Martinez, Sergio Pantano, Matías R. Machado

Posted

Dec 17, 2020

10.26434/chemrxiv.13093454.v2

Theoretical and Computational Chemistry

Working Paper

A Guide to Benchmarking Enzymatically Catalysed Reactions: The Importance of Accurate Reference Energies and the Chemical Environment

Dominique A. Wappett, Lars Goerigk

Posted

Dec 17, 2020

10.26434/chemrxiv.13371098.v1

Physical Chemistry

Working Paper

Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

Jian Zhu, Jing Huang

Posted

Dec 17, 2020

10.26434/chemrxiv.12973178.v2

Materials Science

Working Paper

Aerosol Multicoated Graphene Nanoplatelets/Nano Si Composite as Anodes in Li-Ion Batteries

Pin-Yi Zhao, Antonio Ruiz Gonzalez, Yohan Dallagnese, Kwang Choy

Posted

Dec 17, 2020

10.26434/chemrxiv.13347995.v1

Physical Chemistry

Working Paper

New High-Performance Porous Ionic Liquids for Low Pressure CO2 Capture

Jocasta Avila, Luiz Fernando Lepre, Catherine Santini, Martin Tiano, Sandrine Denis-Quanquin, Kai Chung Szeto, Agilio Padua, Margarida Costa Gomes

Posted

Dec 17, 2020

10.26434/chemrxiv.13382741.v1

Biological and Medicinal Chemistry

Working Paper

Biomimetic Enterobactin Analogue Mediates Iron-Uptake and Cargo Transport into E. coli and P. aeruginosa

Robert Zscherp, Janetta Coetzee, Johannes Vornweg, Jörg Grunenberg, jennifer herrmann, rolf müller, Philipp Klahn

Posted

Dec 17, 2020

10.26434/chemrxiv.13383125.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Comparison Between Conventional Solvothermal and Aqueous Solution-based Production of UiO-66-NH2: Life Cycle Assessment, Techno-economic Assessment, and Implications for CO2 Capture and Storage

Hongxi Luo, Fangwei Cheng, Luke Huelsenbeck, Natalie Smith

Posted

Dec 17, 2020

10.26434/chemrxiv.13383179.v1

Theoretical and Computational Chemistry

Working Paper

Data Augmentation and Transfer Learning Strategies for Reaction Prediction in Low Chemical Data Regimes

Yun Zhang, Ling Wang, Xinqiao Wang, Chengyun Zhang, Jiamin Ge, Jing Tang, An Su, Hongliang Duan

Posted

Dec 17, 2020

10.26434/chemrxiv.13383275.v1

Catalysis

Working Paper

Non-Hydrolytic Sol-Gel Route to a Family of Hybrid Mesoporous Aluminosilicate Ethanol Dehydration Catalysts

Ales Styskalik, Imène Kordoghli, Claude Poleunis, Arnaud Delcorte, Denis Dochain, Zdeněk Moravec, Julius Vida, Tomas Homola, Carmela Aprile, Luca Fusaro, François Devred, Damien Debecker

Posted

Dec 17, 2020

10.26434/chemrxiv.13377212.v1

Energy

Working Paper

New Good Ionic Conductor: Ba-Deficient Ba3Y4O9 with Zr Substitution

Katsuhiro Ueno, Naoyuki Hatada, Tetsuya Uda

Posted

Dec 18, 2020

10.26434/chemrxiv.13385228.v1

Organic Chemistry

Working Paper

Synthesis and Molecular Properties of Partially Fluorinated DNTTs

Matthias W Tripp, Daniel Bischof, Maximilian Dreher, Gregor Witte, Ulrich Koert

Posted

Dec 18, 2020

10.26434/chemrxiv.13385351.v1

Biological and Medicinal Chemistry

Working Paper

Protein Footprinting, Conformational Dynamics and Interface-Adjacent Neutralization ‘Hotspots’ in the SARS-CoV-2 Spike Protein Receptor Binding Domain / Human ACE2 Interaction

Dominic Narang, Matthew Balmer, D. Andrew James, Derek Wilson

Posted

Dec 18, 2020

10.26434/chemrxiv.13385387.v1

Biological and Medicinal Chemistry

Working Paper

Extensive Exploration of Ayurvedic Herbs to Prioritize Anti-Viral Drugs Alike Phytochemicals Against SARS-CoV-2 Using Network Pharmacology

Neha Choudhary, Vikram Singh

Posted

Dec 18, 2020

10.26434/chemrxiv.13385480.v1

Physical Chemistry

Working Paper

Pushing the Limits of NMR Cryoporometry in Polymers from Nanometer to Micron

J. Beau W. Webber, Alexandre Welle, vincent livadaris, Andrey Andreev

Posted

Dec 18, 2020

10.26434/chemrxiv.13247291.v1

Theoretical and Computational Chemistry

Working Paper

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

Shoichi Ishida, Kei Terayama, Ryosuke Kojima, Kiyosei Takasu, Yasushi Okuno

Posted

Dec 18, 2020

10.26434/chemrxiv.13386092.v1

Materials Chemistry

Working Paper

Mixed Hierarchical Local Structure in a Disordered Metal–Organic Framework

Adam Sapnik, Irene Bechis, Sean M. Collins, Duncan Johnstone, Giorgio Divitini, Andrew J Smith, Philip A. Chater, Mathew Addicoat, Tim Johnson, David A. Keen, Kim Jelfs, Thomas Bennett

Posted

Dec 18, 2020

10.26434/chemrxiv.13386458.v1

Analytical Chemistry

Working Paper

Coupling Miniaturized Free-Flow Electrophoresis to Mass Spectrometry via a Multi-Emitter ESI Interface

Matthias Jender, Stefan Höving, Pedro Novo, Erik Freier, Dirk Janasek

Posted

Dec 18, 2020

10.26434/chemrxiv.13386758.v1

Materials Science

Working Paper

Thermochromic AIE Dual Phosphorescence via Temperature-Dependent sp3-Linked Donor-Acceptor Electronic Coupling

Tao Wang, Zhubin Hu, Xiancheng Nie, Linkun Huang, Hui Miao, Xiang Sun, Guoqing Zhang

Posted

Dec 18, 2020

10.26434/chemrxiv.12599951.v3

Theoretical and Computational Chemistry

Working Paper

Probing the Catalytically Active Species in POM-Catalyzed DNAmodel Hydrolysis

Frederico Martins, Ángel Sanchez-Gonzalez, Jose Lanuza, Haralampos Miras, Xabier Lopez, Nuno Bandeira, Adrià Gil

Posted

Dec 18, 2020

10.26434/chemrxiv.13387934.v1

Organic Chemistry

Working Paper

Oxidative Ring Expansion of Cyclobutanols: Access to Functionalized 1,2-Dioxanes

María Martín López Martín López, Nicolas Jamey, Alexis Pinet, Bruno Figadère, Ferrié Laurent

Posted

Dec 18, 2020

10.26434/chemrxiv.13386917.v1

Analytical Chemistry

Working Paper

Rapid Characterisation of Suspensions for Waste Treatment and Resource Recovery

Joshua Wardrop, Sara J. Baldock, ian coote, Rachael Demaine, Peter R. Fielden, Alastair Martin

Posted

Dec 18, 2020

10.26434/chemrxiv.13385429.v1

Materials Science

Working Paper

Extended Nucleation and Superfocusing in Colloidal Semiconductor Nanocrystal Synthesis

P. Tim Prins, Federico Montanarella, Kim Dümbgen, Yolanda Justo, Johanna C. van der Bok, Stijn Hinterding, Jaco Geuchies, Jorick Maes, Kim De Nolf, Sander Deelen, Hans Meijer, Thomas Zinn, Andrei Petukhov, Freddy Rabouw, Celso de Mello Donega, Daniel Vanmaekelbergh, Zeger Hens

Posted

Dec 18, 2020

10.26434/chemrxiv.13388042.v1

Biological and Medicinal Chemistry

Working Paper

Theoretical Studies of the Acid-Base Equilibria in a Model Active Site of the Human 20S Proteasome

Jon Uranga, Lukas Hasecke, Jonny Proppe, Jan Fingerhut, Ricardo A. Mata

Posted

Dec 18, 2020

10.26434/chemrxiv.13388753.v1

Theoretical and Computational Chemistry

Working Paper

Assessing the Sequence Dependence of Pyrimidine-Pyrimidone (6-4) Photoproduct in a Duplex Double-Stranded DNA: A Challenge for Microsecond Range Simulation

Natacha Gillet, Alessio Bartocci, Elise Dumont

Posted

Dec 18, 2020

10.26434/chemrxiv.13404611.v1

Theoretical and Computational Chemistry

Working Paper

RegioSQM20: Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions

Nicolai Ree, Andreas Gõller, Jan H. Jensen

Posted

Dec 18, 2020

10.26434/chemrxiv.13378751.v1

Biological and Medicinal Chemistry

Working Paper

Microwave-Assisted Xylanase Reaction: The Impact in the Production of Prebiotic Xylooligosaccharides

Hugo Mobarec, Rodrigo Villagomez, Eva Nordberg Karlsson, Javier Linares-Pastén

Posted

Dec 18, 2020

10.26434/chemrxiv.13401173.v1

Organic Chemistry

Working Paper

Cu(OTf)2-Mediated Ionizing Cross-Coupling of N(sp) and N(sp2) with Arylboronic Acids

Allan Watson, Nicola Bell, Chao Xu, James Fyfe, Julien Vantourout, Jeremy Brals, sonia chabbra, Bela Bode, David Cordes, Alexandra Slawin, Thomas McGuire

Posted

Dec 18, 2020

10.26434/chemrxiv.13399307.v1

Organic Chemistry

Working Paper

Probing the Structural Features and the Micro-heterogeneity of Various Deep Eutectic Solvents and their Water Dilutions by the Photophysical Behaviour of Two Fluorophores

Matteo Tiecco, Irene Di Guida, Pier Luigi Gentili, Raimondo Germani, Carmela Bonaccorso, Alessio Cesaretti

Posted

Dec 21, 2020

10.26434/chemrxiv.13395683.v1

Materials Science

Working Paper

Motion Restricted by Hydration Shell: A Self-Reporting System for Visualizing Electrolyte Interactions

Hao Xing, Junkai Liu, Xiaowei Wang, Yeqing Yu, Ying Yu,, Haoran Wang, Huaqiang Ju, Yang Yang, Yanjun Lin, Xiaosong Wang, Ben Zhong Tang

Posted

Dec 21, 2020

10.26434/chemrxiv.13396184.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Long-Term Stable Metal Organic Framework (MOF) Based Mixed Matrix Membranes for Ultrafiltration

Muayad Al-shaeli, Stefan J. D. Smith, Shanxue Jiang, Huanting Wang, Kaisong Zhang, Bradley P. Ladewig

Posted

Dec 21, 2020

10.26434/chemrxiv.13399367.v1

Analytical Chemistry

Working Paper

Spatial Segmentation of Mass Spectrometry Imaging Data by Combining Multivariate Clustering and Univariate Thresholding

hang hu, ruichuan yin, Hilary Brown, Julia Laskin

Posted

Dec 21, 2020

10.26434/chemrxiv.13400402.v1

Energy

Working Paper

Computational Study of Inverted All-Inorganic Perovskite Solar Cells Based on CsPbIxBr3-X Absorber Layer with Band Gap of 1.78 eV

Nahuel Martínez, Carlos Pinzón, Guillermo Casas, Fernando Alvira, Marcelo Cappelletti

Posted

Dec 21, 2020

10.26434/chemrxiv.13382069.v1

Inorganic Chemistry

Working Paper

Spatiotemporal Control of Supramolecular Polymerization and Gelation of Metal-Organic Polyhedra

alexandre legrand, Li-Hao Liu, Philipp Royla, Takuma Aoyama, Gavin Craig, arnau carne-sanchez, Kenji Urayama, Jan J. Weigand, Chia-Her Lin, Shuhei Furukawa

Posted

Dec 21, 2020

10.26434/chemrxiv.13414646.v1

Catalysis

Working Paper

Zero-Valent Pd Atoms Anchored on Polyoxometalate for Low Temperature Hydrodeoxygenation

Max J. Huelsey, Geng Sun, Bin Zhang, Yao Xu, Shipeng Ding, Sie Shing Wong, Ying Zheng, Shinya Furukawa, Hiroyuki Asakura, Yongqiang Cheng, Zili Wu, Rui Si, Ding Ma, Philippe Sautet, Ning Yan

Posted

Dec 21, 2020

10.26434/chemrxiv.13414691.v1

Materials Science

Working Paper

Polymer Cyclization as a General Strategy for the Emergence of Hierarchical Nanostructures

Chaojian Chen, Manjesh Kumar Singh, Katrin Wunderlich, Sean Harvey, Manfred Wagner, George Fytas, Kurt Kremer, Debashish Mukherji, David Yuen Wah Ng, Tanja Weil

Posted

Dec 21, 2020

10.26434/chemrxiv.13168139.v2

Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

Kristian Kříž, Martin Nováček, Jan Řezáč

Posted

Dec 21, 2020

10.26434/chemrxiv.13414931.v1

Organic Chemistry

Working Paper

Stereoselective and Stereospecific Triflate Mediated Intramolecular Schmidt Reaction: Easy Access to Alkaloid Skeletons

Lars Gnägi, Remo Arnold, Florence Giornal, Harish Jangra, Ajoy Kapat, Erich Nyfeler, Hendrik Zipse, Robin Marc Schärer, Philippe Renaud

Posted

Dec 21, 2020

10.26434/chemrxiv.12594962.v2

Analytical Chemistry

Working Paper

Native Separation and Metallation Analysis of SOD1 Protein from the Human Central Nervous System: A Methodological Workflow

Stéphane Roudeau, Benjamin G. Trist, Asuncion Carmona, Katherine M. Davies, Glenda M. Halliday, Yann Rufin, Stéphane Claverol, Stijn J.M. Van Malderen, Gerald Falkenberg, Kay L. Double, Richard Ortega

Posted

Dec 21, 2020

10.26434/chemrxiv.13415918.v1

Analytical Chemistry

Working Paper

An uncomplicated electrochemical sensor combining a perfluorocarbon SAM and ACE2 as the bio-recognition element to sensitively and specifically detect SARS-CoV-2 in complex samples.

Vincent Vezza, Adrian Butterworth, Perrine Lasserre, Ewen O Blair, Alexander MacDonald, Stuart Hannah, Christopher Rinaldi, Paul A Hoskisson, Andrew C Ward, Alistair Longmuir, Steven Setford, Michael E Murphy, Damion Corrigan

Posted

Dec 21, 2020

10.26434/chemrxiv.13416272.v1

Theoretical and Computational Chemistry

Working Paper

Towards a cheminformatic design for quantum mechanical enzyme models: the case of catechol-O-methyltransferase

Thomas Summers, Qianyi Cheng, Manuel Palma, Diem-Trang Pham, Dudley Kelso III, Charles Edwin Webster, Nathan DeYonker

Posted

Dec 21, 2020

10.26434/chemrxiv.12756245.v2

Materials Science

Working Paper

Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics

Riley Hanus, Janine George, Max Wood, Alexander Bonkowski, Yongqiang Cheng, Douglas L. Abernathy, Michael E. Manley, Geoffroy Hautier, G. Jeffrey Snyder, Raphaël Hermann

Posted

Dec 21, 2020

10.26434/chemrxiv.12252056.v2

Biological and Medicinal Chemistry

Working Paper

Molecular Design of a “Two-in-One” Orthosteric-Allosteric Chimeric Mutant Selective EGFR Inhibitor

Florian Wittlinger, David E. Heppner, Ciric To, Marcel Guenther, Bo Hee Shin, Jaimin K. Rana, Anna M. Schmoker, Tyler S. Beyett, Pasi A. Jänne, Michael J. Eck, Stefan Laufer

Posted

Dec 21, 2020

10.26434/chemrxiv.13416452.v1

Analytical Chemistry

Working Paper

Deconvolving Native and Intact Protein Mass Spectra with UniDec

Marius Kostelic, Michael Marty

Posted

Dec 21, 2020

10.26434/chemrxiv.13417118.v1

Organic Chemistry

Working Paper

Folding-Controlled Assembly of Ortho-Phenylene-Based Macrocycles

Viraj kirinda, Scott Hartley

Posted

Dec 21, 2020

10.26434/chemrxiv.13417505.v1

Biological and Medicinal Chemistry

Working Paper

Imaging Reversible Mitochondrial Membrane Potential Dynamics with a Small Molecule, Permeable, Internally Redistributing for Inner Membrane Targeting Rhodamine Voltage Reporter

Pavel Klier, Julia Martin, Evan Miller

Posted

Dec 21, 2020

10.26434/chemrxiv.13420610.v1

Catalysis

Working Paper

Cobalt- and Iron-Catalyzed Regiodivergent Alkene Hydrosilylations

Sheng Zhang, Jia-Shiang Liao, Daniel Unruh, Guigen Li, Michael Findlater

Posted

Dec 21, 2020

10.26434/chemrxiv.13424102.v1

Physical Chemistry

Working Paper

Biphenylene Sheet: A Nonbenzenoid Carbon Allotrope

Qitang Fan, Linghao Yan, Matthias W Tripp, Ondrej Krejci, Stavrina Dimosthenous, Stefan R. Kachel, Mengyi Chen, Adam S. Foster, Ulrich Koert, Peter Liljeroth, Michael Gottfried

Posted

Dec 21, 2020

10.26434/chemrxiv.13423997.v1

Biological and Medicinal Chemistry

Working Paper

In Silico Drug Repositioning Against Human NRP1 to Block SARS-CoV-2 Host Entry

Seref Gul

Posted

Dec 21, 2020

10.26434/chemrxiv.13425005.v1

Inorganic Chemistry

Working Paper

Ligand-Based H2 Transfer with Dihydrazonopyrrole Complexes of Nickel

Andrew McNeece, Kate Jesse, Alexander S. Filatov, Joseph Schneider, John Anderson

Posted

Dec 21, 2020

10.26434/chemrxiv.13425917.v1

Biological and Medicinal Chemistry

Working Paper

A Small Molecule – Protein Hybrid for Voltage Imaging via Quenching of Bioluminescence

Brittany Benlian, Pavel Klier, Kayli Martinez, Marie Schwinn, Thomas Kirkland, Evan Miller

Posted

Dec 21, 2020

10.26434/chemrxiv.13426412.v1

Materials Science

Working Paper

Bio-inspired Artificial Helical Chromatophore for Stealth Mode

duck weon lee

Posted

Dec 21, 2020

10.26434/chemrxiv.13428395.v1

Organic Chemistry

Working Paper

Visible-Light Induced Singlet Nucleophilic Carbenes: Rapid and Mild Access to Fluorinated Tertiary Alcohol Derivatives

Daniel Priebbenow, Rowan Pilkington, Anastasios Polyzos

Posted

Dec 21, 2020

10.26434/chemrxiv.13431158.v1

Organic Chemistry

Working Paper

Structural Revisions of Diterpenoid Alkaloids

Feng-Peng Wang

Posted

Dec 22, 2020

10.26434/chemrxiv.13395383.v1

Theoretical and Computational Chemistry

Working Paper

Interfacial Electron Transfer and Ion Solvation in the Solid Electrolyte Interphase

Jeongmin Kim, Brett Savoie, Thomas Miller

Posted

Dec 22, 2020

10.26434/chemrxiv.13385186.v1

Biological and Medicinal Chemistry

Working Paper

Catalytic Mechanism of the Colistin Resistance Protein MCR-1

Reynier Suardiaz, Emily Lythell, Philip Hinchliffed, Marc van der Kamp, James Spencer, Natalie Fey, Adrian Mulholland

Posted

Dec 22, 2020

10.26434/chemrxiv.13440179.v1

Biological and Medicinal Chemistry

Working Paper

Water-SARS-CoV-2 Interaction-Based Mechanism Inhibiting Virus Attachment to Host Cells

Valery Shalatonin

Posted

Dec 22, 2020

10.26434/chemrxiv.13443392.v1

Physical Chemistry

Working Paper

Excited State Dynamics of Perylenediimide films with Isopropyl phenyl- and Undecane-Substitution

Qiu-Shi Ma, Cheng-Wei Ju, Ruihua Pu, Wenjie Zhang, Xian Lin, Yihan Chen, Weimin Liu

Posted

Dec 22, 2020

10.26434/chemrxiv.12821492.v2

Nanoscience

Working Paper

On-Surface Mechanochemistry Synthesis of Non-Alternant Non-Benzenoid Aromatic Compounds Containing 4 to 8-Membered Rings

Benjamin Mallada, Bruno de la Torre, Jesus I. Mendieta-Moreno, Dana Nachtigalova, Adam Matej, Mikulas Matousek, Pingo Mutombo, Jiri Brabec, Libor Veis, Timothée Cadart, Martin Kotora, Pavel Jelinek

Posted

Dec 22, 2020

10.26434/chemrxiv.13455908.v1

Theoretical and Computational Chemistry

Working Paper

QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach

Dmitry V. Zankov, Mariia Matveieva, Aleksandra Nikonenko, Ramil Nugmanov, Alexandre Varnek, Pavel Polishchuk, Timur Madzhidov

Posted

Dec 22, 2020

10.26434/chemrxiv.13456277.v1

Inorganic Chemistry

Working Paper

Insulating Composites Made from Sulfur, Canola Oil, and Wool

Israa Bu Najmah, Nicholas Lundquist, Melissa K. Stanfield, Filip Stojcevski, Jonathan A. Campbell, Louisa Esdaile, Christopher T Gibson, David A. Lewis, Luke C. Henderson, Tom Hasell, Justin Chalker

Posted

Dec 22, 2020

10.26434/chemrxiv.13464842.v1

Organic Chemistry

Working Paper

Synthesis of Ruthenium Bipyridyl Linked with Steroidal Oxidative Quencher for Photo Redox Studies

Sudershan Reddy Gondi

Posted

Dec 22, 2020

10.26434/chemrxiv.13465682.v1

Physical Chemistry

Working Paper

Electrostatics, Charge Transfer, and the Nature of the Halide-Water Hydrogen Bond

John Herbert, Kevin Carter-Fenk

Posted

Dec 22, 2020

10.26434/chemrxiv.13465688.v1

Biological and Medicinal Chemistry

Working Paper

A Glycan FRET Assay for Detection and Characterization of Catalytic Antibodies to the Cryptococcus neoformans Capsule

Conor Crawford, Maggie P. Wear, Daniel F. Q. Smith, Clotilde d'Errico, Scott McConnell, Arturo Casadevall, Stefan Oscarson

Posted

Dec 22, 2020

10.26434/chemrxiv.12144699.v3

Theoretical and Computational Chemistry

Working Paper

Impact of Noble-Gas Filler Atoms on the Lattice Thermal Conductivity of CoSb3 Skutterudites: First-Principles Modelling

Jianqin Tang, Jonathan Skelton

Posted

Dec 22, 2020

10.26434/chemrxiv.13227836.v2

Analytical Chemistry

Working Paper

Robust and Facile Automated Radiosynthesis of [18F]FSPG on the GE FASTlab

Richard Edwards, Hannah Greenwood, Timothy Witney

Posted

Dec 22, 2020

10.26434/chemrxiv.13434143.v2

Organic Chemistry

Working Paper

Cobalt-Catalyzed Intermolecular [2+2+2] Cycloaddition of Nitriles and Alkynes: Facile Synthesis of Polyarylpyridines and Their Mechanochemical Cyclodehydrogenation to Nitrogen-Containing Polyaromatics

Chang-Sheng Wang, Qiao Sun, Felipe Garcia, Chen Wang, Naohiko Yoshikai

Posted

Dec 22, 2020

10.26434/chemrxiv.13465697.v1

Archive December 2020

Molecular Docking and Clinical Study of Inhibition of Phytochemical Compounds of Nigella Sativa, Matricaria Chamomilla and Origanum Vulgare L on COVID_19 Mpro

Planar Hexacoordinate Carbons: Half Covalent Half Ionic

Diastereoselective Cyclopropanation by Using Camphorpyrazolidinone Derived α,β-Unsaturated Amides and Ylide

A Low-Cost Mechatronic System for Sol-Gel Spraypyrolysis Technique

Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics

Intramolecular Oxidative Coupling between Unactivated Aliphatic C-H and Aryl C-H Bonds

Photo-Induced Thiolate Catalytic Activation of Inert Caryl-Hetero Bonds for Radical Borylation

Charge Transfer Excitation and Asymmetric Energy Transfer at the Interface of Pentacene-Perfluoropentacene Heterostacks

Engineering of TMDC-OSC Hybrid Interfaces: The Thermodynamics of Unitary and Mixed Acene Monolayers on MoS2

Energy and Analytic Gradients for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation: An Efficient Implementation

Improved Sampling Strategies for Protein Model Refinement based on Molecular Dynamics Simulation

Synthesis and Thermal Study of Hexacoordinated Aluminum(III) Triazenides for Use in Atomic Layer Deposition

Ultrasmall Manganese Ferrites as Multimodal Bioimaging Agents and Fenton/Haber-Weiss Catalysts

A Bio-Inspired Lanthanum-Ortho Quinone Catalyst for Aerobic Oxidation of Alcohol

Air-Carbon Ablation Model for Hypersonic Flight from Molecular Beam Data

Summit: Benchmarking Machine Learning Methods for Reaction Optimisation

Cyclam-Based Chelators Bearing Phosphonated Pyridine Pendants for 64Cu-PET Imaging : Synthesis, Physico-Chemical Studies, Radiolabeling and Bioimaging.

Au(I)-Catalyzed Pictet-Spengler Reactions: a Journey Around the Indole Ring

Solvent-Free Digital Light 3D Printing using Biodegradable Polymeric Photoinitiators

COVID-19: Captures Iron and Generates Reactive Oxygen Species to Damage the Human Immune System

Novel Inhibitors of Eukaryotic Elongation Factor 2 Kinase: In Silico, Synthesis, and in Vitro Studies

A Natural Triglyceride from the Methanol Root Extract of Cyphostemma Adenocaule (Steud. Ex A. Rich.) Wild & R.B.Drumm

Utilization of a Portable Sampler for Liquefied Natural Gas Composition and Particles at Refueling Stations

Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface. The Metastable Thione-S-Methylide Isomer

Hypoxia-activated Probe for NIR Fluorescence and Photoacoustic Dual-mode Tumor Imaging

Characterization of a Modular Flow Cell System for Electrocatalytic Experiments and Comparison to a Commercial RRDE System

Time-Resolved Non-Invasive Metabolomic Monitoring of a Single Cancer Spheroid by Microfluidic NMR

Liquid-Phase Peak Force Infrared Microscopy for Chemical Nano-imaging and Spectroscopy of Soft Matters

Binding of Azobenzene and p-Diaminoazobenzene to the Human Voltage-Gated Sodium Channel NaV1.4

Influence of Bound Water on the Interaction of the Same-Nature and Different-Nature Chemical Groups of Drugs and Receptors

Diels-Alder Reaction of β-Fluoro-β-nitrostyrenes with Cyclic Dienes

AIDrugApp: Artificial Intelligence-based Web-App for Virtual Screening of Inhibitors against SARS-COV-2

Unraveling the Growth Mechanism of Magic-Sized Semiconductor Nanocrystals

Substrate Inhibition by the Blockage of Product Release and Its Control by Tunnel Engineering

Adaptive pixel mass recalibration for mass spectrometry imaging based on locally endogenous biological signals.

Taming ROS: Mitochondria-Targeted AIEgen for Neuron Protection via Photosensitization-Triggered Autophagy

A Theoretical Stereoselectivity Model of Photochemical Denitrogenations of Diazoalkanes Towards Strained 1,3-Dihalogenated Bicyclobutanes

Double Ligand-Enabled Ni-Catalyzed C-H Alkenylation of Amines with Alkynes

Molecular Frame Dipole Moment of Diatomic Molecules within Relativistic Coupled-Cluster Framework: A Comparative Study of Expectation Value vs. Energy Derivative Approach

Printed Silver Electrode for Silicon-based Schottky Barrier Diode: High Rectification Ratio Enabled by Ag/p-Si Interface Exceeds Theoretical Barrier Height

Xenon Gas Inhibits the Enzyme Furin In Vitro

Monolayer Nanosheets Formed by Liquid Exfoliation of Charge-as-Sisted Hydrogen-Bonded Frameworks

Bio-inspired co-Polyesters of Hydroxy-Fatty Acids Extracted from Tomato Peel Agro-Wastes and Glycerol with Tunable Mechanical, Thermal and Barrier Properties

Advanced Real-Time Process Analytics for Multistep Synthesis in Continuous Flow

Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition

Biocatalytic Synthesis of 2-Seleno Pyrimidine Nucleosides via Transglycosylation

Engineering Donor-Acceptor Conjugated Polymers for High-Performance and Fast-Response Organic Electrochemical Transistors

High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers

Unveiling the Coexistence of Cis and Trans Isomers in the Hydrolysis of ZrO2: A Coupled DFT and High-Resolution Photoelectron Spectroscopy Study

Structures of LnmK a Bifunctional Acyltransferase/Decarboxylase with Substrate Analogs Reveals Basis for Selectivity and Stereospecificity

Fluorescent Nanodiamond–Nanogels for Nanoscale Sensing and Photodynamic Applications

Molecular Docking Approaches to Suggest the Anti-Mycobacterial Targets of Natural Products

Controlling Multiple Orderings in Metal Thiocyanate Molecular Perovskites Ax{Ni[Bi(SCN)6]}

Constrained Peptides Mimic a Viral Suppressor of RNA Silencing

How Scientific is Chemistry?

Three-Dimensional Triptycene-Based Covalent Organic Frameworks with ceq or acs Topology

Non-Target Screening of Organic Compounds in Offshore Produced Water by GC×GC-MS

Esterifications with 2-(Trimethylsilyl)ethyl 2,2,2- Trichloroacetimidate

Therapeutic Drug Monitoring: Performance of a FRET-Based Point-Of-Care Immunoassay for the Quantitation of Infliximab and Adalimumab in Blood

Screening of World Approved Drugs against Highly Dynamical Spike Glycoprotein SARS-CoV-2 using CaverDock and Machine Learning

Catalytic Synthesis of Cyclic Guanidines via Hydrogen Atom Transfer and Radical-Polar Crossover

Bifunctional Pt-IrO2 Catalysts for the Oxygen Evolution and Oxygen Reduction Reactions: Alloy Nanoparticles vs. Nanocomposite Catalysts

Electrochemical Reduction of CO2 to Ethylene with 32% Lower Energy at 80% Lower Cost via Coproduction of Glycolic Acid

A Cost-Effective and Eco-Friendly Way to Dihydroxylate Terminal and Internal Alkenes Using Hydrogen Peroxide/formic Acid

A 3D-Printed Open Access Photoreactor Designed for Versatile Applications in Photoredox- & Photoelectrochemical Synthesis

The Influence of the Artificial Nanostructure on the LiF Formation at the Solid-electrolyte Interphase of Carbon-based Anodes

Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis

Transportable Automated HRMS Platform Enables Insights into Water Quality Dynamics in Real Time

Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor-Acceptor Copolymers

A Simple and Soft Chemical Deaggregation Method Producing Single-Digit Detonation Nanodiamonds

Advances in Automated Transition State Theory Calculations: Improvements on the AutoTST Framework

TArget-Responsive Subcellular Catabolism Analysis for Early-stage Antibody-Drug Conjugates Screening and Assessment

Ultra-Large-Scale Ab Initio Quantum Chemical Computation of Bio-Molecular Systems: The Case of Spike Protein of SARS-CoV-2 Virus

Efficient and Flexible Synthesis of New Photoactivatable Propofol Analogs

Chemoselective Copper-Mediated Radical Modification of Selenocysteines in Peptides and Proteins

Low Cost, Easy Scalable High Entropy Alloy (HEA) FeCoNiZnGa for High-Efficiency Oxygen Evolution Reaction (OER)

Comprehensive Virtual Screening of the Antiviral Potentialities of Marine Polycyclic Guanidine Alkaloids against SARS-CoV-2 (Covid-19)

Prospects of Sunlight Driven Air-to-Methanol Synthesis via CO2 Electrolysis

Biosynthesis of Triangular-Shape ZnO Nanoparticles Using Tecoma Stans and Its Antimicrobial Activity