Archive | ChemRxiv | Cambridge Open Engage

Callum Foden, Saidul Islam, Christian Arturo Fernandez Garcia, Leonardo Maugeri, Tom Sheppard, Matthew Powner

Prebiotic Synthesis of Cysteine Peptides That Catalyze Peptide Ligation in Neutral Water

Posted

Jul 01, 2020

10.26434/chemrxiv.12578699.v1

Amit Kumar Srivastav, Sanjeev Kumar Gupta, Umesh Kumar

Computational Studies Towards Identification of Lead Herbal Compounds of Medicinal Importance for Development of Nutraceutical Against COVID-19

Posted

Jul 01, 2020

10.26434/chemrxiv.12581819.v1

Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty

The Natural Way Forward: Molecular Dynamics Simulation Analysis of Phytochemicals from Indian Medicinal Plants as Potential Inhibitors of SARS-CoV-2 Targets

Posted

Jul 01, 2020

10.26434/chemrxiv.12581216.v1

Agustín Rojas, Leticia Lafuente, Virginia Vetere, Agustin Ponzinibbio

New Insights into the Reactivity of 2-Halo-Glycals. Synthesis of Novel Iodinated Oand S-Glycosides

Posted

Jul 01, 2020

10.26434/chemrxiv.12584822.v1

Francesca Ferrari, Maicol Bissaro, Simone Fabbian, Jessica de Almeida Roger, Stefano Mammi, Stefano Moro, Massimo Bellanda, Mattia Sturlese

HT-SuMD: Making Molecular Dynamics Simulations Suitable for Fragment-Based Screening. a Comparative Study with NMR

Posted

Jul 01, 2020

10.26434/chemrxiv.12582662.v1

Libor Kovarik, Mark Bowden, Amity Andersen, Nicholas R. Jaegers, Nancy Washton, János Szanyi

Quantification of High Temperature Transition Al2O3 and Their Phase Transformations

Posted

Jul 01, 2020

10.26434/chemrxiv.12584783.v1

Rodrigo Recabarren, Kirill Zinovjev, Iñaki Tuñón, Jans Alzate-Morales

How a Second Mg2+ Ion Affects the Phosphoryl Transfer Mechanism in a Protein Kinase: A Computational Study

Posted

Jul 01, 2020

10.26434/chemrxiv.12560153.v1

10.26434/chemrxiv.12584930.v1

A Database Framework for Rapid Screening of Structure-Function Relationships in PFAS Chemistry

An Su, Krishna Rajan

Posted

Jul 01, 2020

Xianneng Song, Xi Yu, Wenping Hu

Ideal Current-voltage Characteristics and Rectification Performance of Molecular Rectifier under Single Level based Tunneling and Hopping Transport

Posted

Jul 01, 2020

10.26434/chemrxiv.12587438.v1

Maxim Yutkin, Clayton J. Radke, Tadeusz Patzek

Chemical Compositions in Salinity Waterflooding of Carbonate Reservoirs: Theory

Posted

Jul 01, 2020

10.26434/chemrxiv.12456353.v2

Hasan Cubuk, Mehmet Ozbil

Comparison of Clinically Approved Molecules on SARS-CoV-2 Drug Target Proteins: A Molecular Docking Study

Posted

Jul 01, 2020

10.26434/chemrxiv.12090828.v2

Jacob R Hauser, Edmund T Bergström, Alexander N. Kulak, Stuart L Warriner, Jane E Thomas-Oates, Robin Bon

Water-Soluble Pyrene Tags Enable the Detection of Carbohydrates by Label-Assisted Laser Desorption/ionisation Mass Spectrometry

Posted

Jul 01, 2020

10.26434/chemrxiv.12543089.v2

Isabelle Heath-Apostolopoulos, Diego Vargas-Ortiz, Liam Wilbraham, Kim Jelfs, Martijn Zwijnenburg

Using High-Throughput Virtual Screening to Explore the Optoelectronic Property Space of Organic Dyes; Finding Diketopyrrolopyrrole Dyes for Dye-Sensitized Watersplitting and Solar Cells

Posted

Jul 01, 2020

10.26434/chemrxiv.12582761.v2

Daniel Bůžek, Slavomír Adamec, Kamil Lang, Jan Demel

Metal-Organic Frameworks vs. Buffers: Case Study of UiO-66 Stability

Posted

Jul 02, 2020

10.26434/chemrxiv.12588269.v1

Yadi Zhou, Yuan Hou, Jiayu Shen, Asha Kalianpur, Joe Zein, Daniel A. Culver, Samar Farha, Suzy Comhair, Claudio Fiocchi, Michaela U. Gack, Reena Mehra, Thaddeus S Stappenbeck, Timothy Chan, Charis Eng, Jae U. Jung, Lara Jehi, Serpil Erzurum, Feixiong Cheng

A Network Medicine Approach to Investigation and Population-based Validation of Disease Manifestations and Drug Repurposing for COVID-19

Posted

Jul 02, 2020

10.26434/chemrxiv.12579137.v1

Charles Tapley Hoyt, Christopher Mungall, Nicole Vasilevsky, Daniel Domingo-Fernández, Matthew Healy, Viswa Colluru

Extension of Roles in the ChEBI Ontology

Posted

Jul 02, 2020

10.26434/chemrxiv.12591221.v1

Urbi Pal, Fangfang Chen, Derick Gyabang, Thushan Pathirana, Binayak Roy, Robert Kerr, Douglas Macfarlane, Michel Armand, Patrick C. Howlett, Maria Forsyth

Enhanced Ion Transport in an Ether Aided Super Concentrated Ionic Liquid Electrolyte for Long-Life Practical Lithium Metal Battery Applications

Posted

Jul 02, 2020

10.26434/chemrxiv.12588059.v1

10.26434/chemrxiv.12589583.v1

Just Add Water: For Instant and Scalable Conversion of Metal Acetate to Metal-Organic Frameworks

Srinivasapriyan Vijayan

Posted

Jul 02, 2020

10.26434/chemrxiv.12587450.v1

Solvated Proton and the Origin of the High Onset Overpotential in the Oxygen Reduction Reaction on Pt(111)

Yuke Li, Zhi-Feng Liu

Posted

Jul 02, 2020

Daria Timofeeva, David Lindsay, William Kerr, David Nelson

Quantitative Prediction of Selectivity in Iridium-Catalysed Hydrogen Isotope Exchange Reactions

Posted

Jul 02, 2020

10.26434/chemrxiv.12589529.v1

Paul Ebersbach, Ute Münchberg, Erik Freier

SERS Background Imaging – a Versatile Tool Towards More Reliable SERS Analytics

Posted

Jul 02, 2020

10.26434/chemrxiv.12589013.v1

Alex Stafford, Dowon Ahn, Emily Raulerson, Kun-You Chung, Kaihong Sun, Danielle Cadena, Elena Forrister, Shane Yost, Sean Roberts, Zachariah Page

Catalyst Halogenation Enables Rapid and Efficient Polymerizations with Visible to Near-Infrared Light

Posted

Jul 02, 2020

10.26434/chemrxiv.12588965.v1

Rynne Hankins, S. Israel Suarez, Madison Kalk, Nolan Green, Megan Harty, John Lukesh

An Innovative Hydrogen Peroxide-Sensing Scaffold and Insights Towards its Potential as an ROS-Activated Persulfide Donor

Posted

Jul 02, 2020

10.26434/chemrxiv.12589214.v1

Marm Dixit, Nikhilendra Singh, James Horwath, Pavel Shevchenko, Eric Stach, Timothy S. Arthur, Kelsey Hatzell

In Situ Investigation of Interphase and Microstructure Effects on the Chemo-Mechanics of Thiophosphate Solid Electrolytes

Posted

Jul 02, 2020

10.26434/chemrxiv.12588290.v1

Abdul Selim, Sharanjeet Kaur, Arif Hassan Dar, Shaifali Sartaliya, Govindasamy Jayamurugan

Synergistic Effects of Carbon Dots and Palladium Nanoparticles Enhances the Sonocatalytic Performance for Rhodamine B Degradation in the Absence of Light

Posted

Jul 02, 2020

10.26434/chemrxiv.12580031.v2

Amrit Venkatesh, Xuechen Luan, Frédéric Perras, Ivan Hung, Wenyu Huang, Aaron Rossini

t1-Noise Eliminated Dipolar Heteronuclear Multiple-Quantum Coherence Solid-State NMR Spectroscopy

Posted

Jul 02, 2020

10.26434/chemrxiv.12591629.v1

Alex Blokhuis, David Lacoste, Philippe Nghe

Autocatalysis in Chemical Networks: Unifications and Extensions

Posted

Jul 02, 2020

10.26434/chemrxiv.12317273.v2

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

Posted

Jul 02, 2020

10.26434/chemrxiv.12592346.v1

Mohammed Hakmi, El Mehdi Bouricha, Jihane Akachar, Badreddine Lmimouni, Jaouad EL Harti, Lahcen Belyamani, Azeddine Ibrahimi

In Silico Exploration of Small-Molecule α-Helix Mimetics as Inhibitors of SARS-COV-2 Attachment to ACE2

Posted

Jul 02, 2020

10.26434/chemrxiv.12592286.v1

Benjamin N. Viada, L. Mabel Yudi, Damien Arrigan

Detection of Perfluorooctane Sulfonate by Ion-Transfer Stripping Voltammetry at an Array of Microinterfaces Between Two Immiscible Electrolyte Solutions

Posted

Jul 02, 2020

10.26434/chemrxiv.12236240.v2

Andrew Counsell, Mingfeng Yu, Mengying Shi, Angus Jones, James M. Batten, Peter Turner, Matthew Todd, Peter Rutledge

Copper(II) Complexes of N-Propargyl Cyclam Ligands Reveal a Range of Coordination Modes and Colours, and Unexpected Reactivity

Posted

Jul 02, 2020

10.26434/chemrxiv.12592418.v1

Tomas Bucko, Monika Gešvandtnerová, Dario Rocca

Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning

Posted

Jul 02, 2020

10.26434/chemrxiv.12290282.v2

David Dailler, Andrea Dorst, Daniel Schäfle, Peter Sander, Karl Gademann

Novel Fidaxomicin Antibiotics through Site-Selective Catalysis

Posted

Jul 02, 2020

10.26434/chemrxiv.12593429.v1

Alexis Wolfel, Cecilia Inés Alvarez Igarzabal, Marcelo Ricardo Romero

Imine Based Self-Healing Hydrogel Triggered by Periodate

Posted

Jul 02, 2020

10.26434/chemrxiv.12592322.v1

Pranav Pathak, Krishnapriya Mohanraj

Enantioselective Chromatographic Analysis of Formoterol Fumarate using Chiral Mobile Phase Additives and Achiral Core-Shell Column

Posted

Jul 02, 2020

10.26434/chemrxiv.12594173.v1

Beena Gobind Singh, Amit Kunwar

In Silico Investigation on the Binding of Organoselenium Compounds with Target Proteins of SARS-CoV-2 Infection Cycle

Posted

Jul 02, 2020

10.26434/chemrxiv.12594134.v1

Yves Yeboue, Marion Jean, Gilles Subra, Jean Martinez, Frédéric Lamaty, Thomas-Xavier Métro

Epimerization-free C-term Activation of Peptide Fragments by Ball-Milling

Posted

Jul 02, 2020

10.26434/chemrxiv.12593825.v1

Gregory Ross, Ellery Russell, Yuqing Deng, Chao Lu, Edward Harder, Robert Abel, Lingle Wang

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

Posted

Jul 02, 2020

10.26434/chemrxiv.12595073.v1

Samer Gnaim, Yusuke Takahira, Henrik Wilke, Zhen Yao, Jinjun Li, Dominique Delbrayelle, Pierre-Georges Echeverria, Julien Vantourout, Phil Baran

Electrochemically Driven Desaturation of Carbonyl Compounds

Posted

Jul 02, 2020

10.26434/chemrxiv.12595340.v1

Marta L. Vidal, Pavel Pokhilko, Anna Krylov, Sonia Coriani

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

Posted

Jul 02, 2020

10.26434/chemrxiv.12595184.v1

yinfeng he, Belen Begines, Gustavo Trindade, Meisam Abdi, Jean-Frédéric dubern, Elisabetta Prina, Andrew Hook, Gabriel Choong, Javier Ledesma, Christopher Tuck, Felicity R. A. J. Rose, Richard Hague, Clive Roberts, Davide De Focatiis, Ian Ashcroft, Paul Williams, Derek Irvine, Morgan alexander, Ricky Wildman

Exploiting Generative Design for Multi-Material Inkjet 3D Printed Cell Instructive, Bacterial Biofilm Resistant Composites

Posted

Jul 02, 2020

10.26434/chemrxiv.12596999.v1

Tansu Golcez, Volkan Kilic, Mustafa Sen

A Portable Smartphone-Based Platform with an Offline Image Processing Tool for Rapid Paper-Based Colorimetric Detection of Glucose in Artificial Saliva

Posted

Jul 02, 2020

10.26434/chemrxiv.12594380.v1

Inga Ulusoy, Oriol Vendrell

Dynamics and Spectroscopy of Molecular Ensembles in a Lossy Microcavity

Posted

Jul 03, 2020

10.26434/chemrxiv.12172839.v2

Te Faye Yap, Zhen Liu, Rachel A. Shveda, Daniel Preston

A Predictive Model of the Temperature-Dependent Inactivation of Coronaviruses

Posted

Jul 03, 2020

10.26434/chemrxiv.12152970.v4

Ziqiang Cheng, Kevin M. Tenny, Alberto Pizzolato, Antoni Forner-Cuenca, Vittorio Verda, Yet- Ming Chiang, Fikile Brushett, Reza Behrou

Data-Driven Electrode Parameter Identification for Vanadium Redox Flow Batteries Through Experimental and Numerical Methods

Posted

Jul 03, 2020

10.26434/chemrxiv.11936124.v4

Justinas Palisaitis, Martin Dahlqvist, Allen J. Hall, Jimmy Thörnberg, Ingemar Persson, Nils Nedfors, Lars Hultman, Joseph E Greene, Ivan Petrov, Johanna Rosen, Per Persson

Where Is the Unmatched Transition Metal in Substoichiometric Diboride Line Compounds?

Posted

Jul 03, 2020

10.26434/chemrxiv.12588479.v1

Merve Özçelik, Mustafa CAN, Mustafa İmamoğlu

Adsorption of Pd (II) and Au (III) Ions by Commercial Tris(2-Aminoethyl) Amine Polystyrene Polymer Beads

Posted

Jul 03, 2020

10.26434/chemrxiv.12536153.v2

Manuel Carrer, Tatjana Skrbic, Sigbjørn Løland Bore, Giuseppe Milano, Michele Cascella, Achille Giacometti

Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents?

Posted

Jul 03, 2020

10.26434/chemrxiv.12388772.v2

Tamara Rubilar, Elena Susana Barbieri, Ayelén Gázquez, Marisa Avaro, Mercedes Vera-Piombo, Agustín Gittardi, Erina Noé Seiler, Jimena Pía Fernandez, Lucas Sepulveda, Florencia Chaar

In Silico Analysis of Sea Urchin Pigments as Potential Therapeutic Agents Against SARS-CoV-2: Main Protease (Mpro) as a Target.

Posted

Jul 03, 2020

10.26434/chemrxiv.12598487.v1

Corleone Delaveris, Shannon Chiu, Nicholas Riley, Carolyn Bertozzi

Modulation of Immune Cell Reactivity with Cis-Binding Siglec Agonist

Posted

Jul 03, 2020

10.26434/chemrxiv.12598655.v1

Hojeong Park, Shijie Li, Guangle Niu, Haoke Zhang, Zhuoyue Song, Qing Lu, Jun Zhang, Chao Ma,, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Kam Sing Wong, Xiaoqiang Yu, Qingping Xiong, Ben Zhong Tang

Diagnosis of Fatty Liver Disease by a Bright, Multiphoton-Active and Lipid-Droplet-Specific AIEgen with Nonaromatic Rotors

Posted

Jul 03, 2020

10.26434/chemrxiv.12599618.v1

Maria Harris Rasmussen, Jan H. Jensen

Fast and Automatic Estimation of Transition State Structures Using Tight Binding Quantum Chemical Calculations

Posted

Jul 03, 2020

10.26434/chemrxiv.12600443.v1

Sergey A. GORBATOV, Denis Y. UVAROV, Alexander M. SCHERBAKOV, Igor V. ZAVARZIN, Yulia A. VOLKOVA, Anthony ROMIEU

Novel Water-Soluble Far-Red Nitroreductase-Responsive Bodipy-Based Fluorescent Probe for the Detection of Hypoxic Status in A549 Non-Small Cell Lung Cancer Cells

Posted

Jul 03, 2020

10.26434/chemrxiv.12600488.v1

Pranab Kishor Mohapatra, Kumar Sambhav Chopdar, Ganesh Chandra Dash, Mukesh Kumar Raval

In Silico Screening of Phytochemicals of Ocimum Sanctum Against Main Protease of SARS-CoV-2

Posted

Jul 03, 2020

10.26434/chemrxiv.12599915.v1

Senthilkumar Arumugam, Swati Sucharita Dash, Kartik Mitra, Mukesh Doble, Sathyanarayana N.Gummadi

Potential of Terminalia Arjuna as a Promising PhytoremedyAgainst COVID-19: DPPH Scavenging, Catalase Inhibition and Molecular Docking Studies

Posted

Jul 03, 2020

10.26434/chemrxiv.12600587.v1

Anjie Cheng, Chenyang Lyu, Tianyi Shi, Ziheng Wang, Robert Palgrave

Geometric Analysis and Formability of the Cubic A2BX6 Vacancy Ordered Double Perovskite Structure

Posted

Jul 03, 2020

10.26434/chemrxiv.12601538.v1

Robert Shaw, Tristan Johnston-Wood, Benjamin Ambrose, Timothy Craggs, Grant Hill

CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Forcefield

Posted

Jul 03, 2020

10.26434/chemrxiv.12601571.v1

Agriculture and Food Chemistry

Jeffrey Sanders, Mayank Misra, Thomas JL Mustard, David J. Giesen, Teng Zhang, John Shelley, Mathew D. Halls

Characterizing Moisture Uptake and Plasticization Effects of Water on Amorphous Amylose Starch Models Using Molecular Dynamics Methods

Posted

Jul 03, 2020

10.26434/chemrxiv.12582272.v3

Apoorva Sampat, Andrea Hicks, Gerardo Ruiz-Mercado, Victor M. Zavala

Valuing Economic Impact Reductions of Nutrient Pollution from Livestock Waste

Posted

Jul 03, 2020

10.26434/chemrxiv.12324188.v2

Nicolaas P. van Leest, Wowa Stroek, Maxime A. Siegler, Jarl Ivar van der Vlugt, Bas de Bruin

Ligand-Mediated Spin State Changes in a Cobalt-Dipyrrin-Bisphenol Complex

Posted

Jul 03, 2020

10.26434/chemrxiv.12605333.v1

Domenic Pace, Raphaël Robidas, Uyen P. N. Tran, Claude Legault, Thanh Vinh Nguyen

Iodine Catalyzed Synthesis of Substituted Furans and Pyrans: Reaction Scope and Mechanistic Insights

Posted

Jul 06, 2020

10.26434/chemrxiv.12607529.v1

Jonas Verhellen, Jeriek Van den Abeele

Illuminating Elite Patches of Chemical Space

Posted

Jul 06, 2020

10.26434/chemrxiv.12608228.v1

Jimmy Thörnberg, Justinas Palisaitis, Niklas Hellgren, Fedor Klimashin, Naureen Ghafoor, Igor Zhirkov, Clio Azina, Jean-Luc Battaglia, Andrzej Kusiak, Maurico A. Sorica, J.E. Greene, Lars Hultman, Ivan Petrov, Per Persson, johanna Rosen

Microstructure and Materials Properties of Understoichiometric TiBx Thin Films Grown by HiPIMS

Posted

Jul 06, 2020

10.26434/chemrxiv.12608681.v1

Justin Eilertsen, Malgorzata Tyczynska, Santiago Schnell

Applying the quasi-steady-state approximation to the autocatalytic zymogen activation: A novel general methodology for scaling analysis

Posted

Jul 06, 2020

10.26434/chemrxiv.8847596.v4

Joshua D'Uva, David DeTata, Christopher D. May, Simon W. Lewis

Preliminary Investigations into the Source Attribution of Party Sparklers Using Trace Elemental Analysis and Chemometrics

Posted

Jul 06, 2020

10.26434/chemrxiv.12585365.v2

Dean Sumner, Jiazhen He, Amol Thakkar, Ola Engkvist, Esben Jannik Bjerrum

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Posted

Jul 06, 2020

10.26434/chemrxiv.12562121.v2

Tao Xiong, Wei Guan, Qian Zhang, Ge Zhang, Yujie Liang, Tao Qin, Shuyu Liu

Copper-Catalyzed Asymmetric Umpolung Hydroamination: an Unified Strategy for the Synthesis of Chiral β-Amino Acid and Its Derivatives

Posted

Jul 06, 2020

10.26434/chemrxiv.12606554.v1

Roshna V. Nair, Shifang Zhao, Emmanuel Terriac, Franziska Lautenschläger, Joseph H.R. Hetmanski, Patrick T. Caswell, Aranzazu del Campo

Possibilities and Limitations of Photoactivatable Cytochalasin D for the Spatiotemporal Regulation of Actin Dynamics

Posted

Jul 06, 2020

10.26434/chemrxiv.12609545.v1

Daisy Unsihuay, ruichuan yin, Daniela Mesa Sanchez, Yingju Li, Xiaofei Sun, Sudhansu Dey, Julia Laskin

Nanospray Desorption Electrospray Ionization (nano-DESI) Mass Spectrometry Imaging of Drift Time-Separated Ions

Posted

Jul 06, 2020

10.26434/chemrxiv.12609536.v1

Aditya Raymond Thawani, Ryan-Rhys Griffiths, Arian Jamasb, Anthony Bourached, Penelope Jones, William McCorkindale, Alexander Aldrick, Alpha Lee

The Photoswitch Dataset: A Molecular Machine Learning Benchmark for the Advancement of Synthetic Chemistry

Posted

Jul 06, 2020

10.26434/chemrxiv.12609899.v1

Kaushik Nanda, Anna Krylov

Cherrypicking Resolvents: A General Strategy for Convergent Coupled-Cluster Damped Response Calculations of Core-Level Spectra

Posted

Jul 06, 2020

10.26434/chemrxiv.12611438.v1

Jian Zheng, Xiao Dong, Tehshik Yoon

Divergent Photocatalytic Reactions of α-Ketoesters Under Triplet Sensitization and Photoredox Conditions

Posted

Jul 06, 2020

10.26434/chemrxiv.12611459.v1

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

Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer Nsp16/nsp10 Bound to the Cofactor SAM

Posted

Jul 06, 2020

10.26434/chemrxiv.12608795.v1

Tina Jeoh, Dana E. Wong, Scott Strobel, Kevin Hudnall, Nadia Pereira, Kyle Williams, Benjamin Arbaugh, Julia Cunniffe, Herbert Scher

How alginate properties influence in situ internal gelation in Crosslinked Alginate Microcapsules (CLAMs) formed by spray drying

Posted

Jul 06, 2020

10.26434/chemrxiv.12611057.v1

Ana Xiao Outomuro Somozas, Rudi P. Nielsen, Marco Maschietti, Anders Andreasen

Revealing Hidden Debottlenecking Potential in Flare Systems on Offshore Facilities Using Dynamic Simulations -- a Preliminary Investigation

Posted

Jul 06, 2020

10.26434/chemrxiv.12133023.v2

Olaf Delgado Friedrichs, Martin D. Foster, Michael O'Keeffe, Michael Treacy

Potential Zeolites Related to Faujasite (FAU): Structures and Energetics.

Posted

Jul 06, 2020

10.26434/chemrxiv.12609896.v1

Subal Dey, Tanya K. Todorova, Marc Fontecave, Victor Mougel

Electroreduction of CO2 to Formate with Low Overpotential Using Cobalt Pyridine Thiolate Complexes

Posted

Jul 06, 2020

10.26434/chemrxiv.12612191.v1

Kamini A. Mishra, Jasper Adamson, Mario Öeren, Sandra Kaabel, Maria Fomitšenko, Riina Aav

Dynamic Chiral Cyclohexanohemicucurbit[12]uril

Posted

Jul 06, 2020

10.26434/chemrxiv.12612026.v1

Ying Li, Rongbing Tang, Xiaoyan Liu, Junyi Gong, Zujin Zhao, Zonghai Sheng, Jiangjiang Zhang, Xuanyu Li, Guangle Niu, Ryan Tsz Kin Kwok, Wenfu Zheng, Xingyu Jiang, Ben Zhong Tang

Bright AIE Nanoparticles for Two-Photon Imaging and Localized Compound Therapy of Cancers.pdf

Posted

Jul 06, 2020

10.26434/chemrxiv.12609977.v1

Daoming Zhu, Zheng Zheng, Meng Suo, zeming liu, Yanhong Duo, Ben Zhong Tang

Patient-Derived Microvesicles/AIE Luminogen Hybrid System for Personalized Sonodynamic Cancer Therapy in Patient-Derived Xenograft Models

Posted

Jul 06, 2020

10.26434/chemrxiv.12609956.v1

Julius Koettgen, Christopher Bartel, Jimmy-Xuan Shen, Kristin Persson, Gerbrand Ceder

First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

Posted

Jul 06, 2020

10.26434/chemrxiv.12612278.v1

DongHao Wang, Zhen Wang, Secilia Martinez, Herbert Tobias, Tom Brenna

Fatty Acid Sentinels as Covalently Bound Randomization Standards for Triacylglycerol (TAG) Quantitative Analysis

Posted

Jul 06, 2020

10.26434/chemrxiv.12606068.v1

10.26434/chemrxiv.12609815.v1

Radiation Reduction of Carbon Dioxide: A New Chemical Industry?

Peter Livingston

Posted

Jul 06, 2020

10.26434/chemrxiv.12552998.v1

Basis Set Extrapolations for Density Functional Theory

Peter Kraus

Posted

Jul 06, 2020

Maxim Ivanov, Felix Bangerter, Paweł Wójcik, Anna I. Krylov

Towards Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules

Posted

Jul 06, 2020

10.26434/chemrxiv.12567995.v1

Avinash Vaidheeswaran, Steven Rowan

Non-Linear Analysis of Bubbling Fluidized Beds

Posted

Jul 06, 2020

10.26434/chemrxiv.12575945.v1

10.26434/chemrxiv.12587537.v1

Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

Jan Řezáč

Posted

Jul 06, 2020

10.26434/chemrxiv.12605309.v1

Homochirality Is Originated from Handedness of Helices

Shubin Liu

Posted

Jul 06, 2020

Piotr Gunka, Anna Olejniczak, Samuele Fanetti, Roberto Bini, Ines E. Collings, Volodymyr Svitlyk, Kamil F. Dziubek

Crystal structure and non-hydrostatic stress-induced phase transition of urotropine under high pressure

Posted

Jul 06, 2020

10.26434/chemrxiv.12103233.v3

Fernando Huerta, Samuel Hallinder, Alexander Minidis

Machine Learning to Reduce Reaction Optimization Lead Time – Proof of Concept with Suzuki, Negishi and Buchwald-Hartwig Cross-Coupling Reactions

Posted

Jul 07, 2020

10.26434/chemrxiv.12613214.v1

Arundhati Deshmukh, Austin Bailey, Leandra Forte, Xingyu Shen, Niklas Geue, Ellen Sletten, Justin Caram

Principles for Self-Assembly of Cyanine Dyes into 2-Dimensional Excitonic Aggregates Across the Visible and Near-Infrared

Posted

Jul 07, 2020

10.26434/chemrxiv.12609398.v1

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

Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods

Posted

Jul 07, 2020

10.26434/chemrxiv.12501734.v2

Yuna Morioka, Ivven Huang, Susumu Saito, Hiroshi Naka

Ag(I)/TiO2-Photocatalyzed N-Methylation of Amino Acids with Methanol

Posted

Jul 07, 2020

10.26434/chemrxiv.12588266.v2

Michael O'Keeffe, Michael Treacy

Isogonal Weavings on the Sphere: Knots, Links, Polycatenanes

Posted

Jul 07, 2020

10.26434/chemrxiv.12616268.v1

Alvise Vivian, Loraine Soumoy, Luca Fusaro, Pierre Louette, Alexandre Felten, Sonia Fiorilli, Damien Debecker, Carmela Aprile

Synthesis and In-Depth Characterization of Ga-Based Structured Catalysts: Enhancing Glycerol Conversion

Posted

Jul 07, 2020

10.26434/chemrxiv.12612926.v1

Sherif James Kaldas, chieh-hung tien, Gabriel dos Passos Gomes, Stephanie Meyer, martynas sirvinskas, Hayden Foy, Travis Dudding, Andrei Yudin

DABN Borazabicycles: Formation from MIDA Boronates and Synthetic Utility

Posted

Jul 07, 2020

10.26434/chemrxiv.12605642.v1

Garance Dejouy, Kevin Renault, Quentin Bonnin, Arnaud Chevalier, Cédric Michaudet, Michel Picquet, Ibai E. Valverde, Anthony ROMIEU

A Novel Enzyme-Triggered Domino Reaction Producing Fluorescent Quinoxalin-2(1H)-One-Based Heterocycles

Posted

Jul 07, 2020

10.26434/chemrxiv.12613862.v1

Ruslan N. Tazhigulov, Justin Provazza, David Coker, Ksenia B. Bravaya

Photoactivation of Cryptochromes Invokes Competing Inter- and Intramolecular Electron Transfer

Posted

Jul 07, 2020

10.26434/chemrxiv.12613865.v1

Andrea Dorst, Regina Berg, Christoph Gertzen, Daniel Schäfle, katja zerbe, myriam gwerder, Simon Schnell, Peter Sander, Holger Gohlke, Karl Gademann

Semisynthetic Analogs of the Antibiotic Fidaxomicin – Design, Synthesis, and Biological Evaluation

Posted

Jul 07, 2020

10.26434/chemrxiv.12613823.v1

Yuki Arakawa, Kenta Komatsu, Yuko Ishida, Hideto Tsuji

Thioether-Linked Azobenzene-Based Liquid Crystal Dimers Exhibiting the Twist-Bend Nematic Phase over a Wide Temperature Range

Posted

Jul 07, 2020

10.26434/chemrxiv.12617012.v1

Alfredo Picado, Apirat Chaikuad, Carrow Wells, Safal Shrestha, William Zuercher, Julie E. Pickett, Frank Kwarcinski, Parvathi Sinha, Chandi de Silva, Reena Zutshi, Shubin Liu, Natarajan Kannan, Stefan Knapp, David Drewry, Tim Willson

A Chemical Probe for Dark Kinase STK17B Derives its Potency and High Selectivity Through a Unique P-loop Conformation

Posted

Jul 07, 2020

10.26434/chemrxiv.12616178.v1

Alexander Bills, Shashank Sripad, William Leif Fredericks, Matthew Guttenberg, Devin Charles, Evan Frank, Venkatasubramanian Viswanathan

Universal Battery Performance and Degradation Model for Electric Aircraft

Posted

Jul 08, 2020

10.26434/chemrxiv.12616169.v1

Andreas Walther, Saskia Groeer

Switchable Supracolloidal 3D DNA Origami Nanotubes Mediated through Fuel/Antifuel Reactions

Posted

Jul 08, 2020

10.26434/chemrxiv.12619778.v1

Marc Philipp Bahlke, Natnael Mogos, Jonny Proppe, Carmen Herrmann

Exchange Spin Coupling from Gaussian Process Regression

Posted

Jul 08, 2020

10.26434/chemrxiv.12589541.v3

10.26434/chemrxiv.12616793.v1

In Operando Detection of the Physical Properties Change of the Interfacial Electrolyte during Li-Metal Electrode Reaction by Atomic Force Microscopy

Mitsunori Kitta

Posted

Jul 08, 2020

Jeongjae Lee, Woocheol Lee, Keehoon Kang, Takhee Lee, Sung Keun Lee

Layer-by-Layer Structural Identification of 2D Ruddlesden-Popper Hybrid Lead Iodide Perovskites by Solid-State NMR Spectroscopy

Posted

Jul 08, 2020

10.26434/chemrxiv.12618998.v1

Simon Krause, Jack D. Evans, Volodymyr Bon, Irena Senkovska, Sebastian Ehrling, Paul Iacomi, Daniel D. Többens, Dirk Wallacher, Manfred S. Weiss, Bin Zheng, Pascal G. Yot, Guillaume Maurin, Philip L. Llewellyn, François-Xavier Coudert, Stefan Kaskel

Engineering Micromechanics of Soft Porous Crystals for Negative Gas Adsorption

Posted

Jul 08, 2020

10.26434/chemrxiv.12619064.v1

Organometallic Chemistry

Hiroki Toda, Kazunari Nakajima, Ken Sakata, Yoshiaki Nishibayashi

Manganese-Catalyzed Ammonia Oxidation into Dinitrogen

Posted

Jul 08, 2020

10.26434/chemrxiv.12619376.v1

Josef Rizell, Godwill Mbiti Kanyolo, Titus Masese, Yasmine Sassa, Zhen-Dong Huang

High-Temperature-Induced Phase Transitions in Honeycomb Layered Oxides A2Ni2TeO6 (A = Na, K)

Posted

Jul 08, 2020

10.26434/chemrxiv.12619883.v1

Lotfi Boudjema, Hanna Aarrass, Marwa assaf, marie morille, Gaelle Martin-Gassin, Pierre-marie Gassin

PySHS : A Python Open Source Software For Second Harmonic Scattering

Posted

Jul 08, 2020

10.26434/chemrxiv.12620072.v1

Nikhil Maroli, Balu Bhasuran, Jeyakumar Natarajan, Ponmalai Kolandaivel

The Potential role of Procyanidin as a Therapeutic Agent against SARS-CoV-2: A Text Mining, Molecular Docking and Molecular Dynamics Simulation Approach

Posted

Jul 08, 2020

10.26434/chemrxiv.12579599.v2

Georgia Wood, Mark Newton, Viacheslav Shkirskiy, Patrick R. Unwin, Julie Macpherson, Mark Munday, Carmen Walters

High Pressure High Temperature Synthesis of Highly Boron Doped Diamond Microparticles and Porous Electrodes for Electrochemical Applications

Posted

Jul 08, 2020

10.26434/chemrxiv.12619697.v1

Milan Sencanski, Vladimir Perovic, Snezana Pajovic, Miroslav Adzic, Slobodan Paessler, Sanja Glisic

Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method

Posted

Jul 08, 2020

10.26434/chemrxiv.12248561.v2

Charly Empereur-mot, Luca Pesce, Davide Bochicchio, Claudio Perego, Giovanni M. Pavan

Swarm-CG: Automatic Parametrization of Bonded Terms in Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

Posted

Jul 08, 2020

10.26434/chemrxiv.12613427.v2

Ryan Kulow, Jiun Wei Wu, Cheoljae Kim, Quentin Michaudel

Synthesis of Unsymmetrical Sulfamides and Polysulfamides Via SuFEx Click Chemistry

Posted

Jul 08, 2020

10.26434/chemrxiv.12620543.v1

Jacob Piane, Lauren Chamberlain, Lucas T. Alameda, Ashley Hoover, Elizabeth Elacqua

Organic Photoredox-Catalyzed Cycloadditions Under Single-Chain Polymer Confinement

Posted

Jul 08, 2020

10.26434/chemrxiv.12622307.v1

Shu-Li You, Min Zhu, Xiao Zhang, Chao Zheng

Visible-Light-Induced Dearomatization via [2+2] Cycloaddition or 1,5-Hydrogen Atom Transfer: Regulating Reaction Pathways of Diradicals on Excited States

Posted

Jul 08, 2020

10.26434/chemrxiv.12623504.v1

Jogirdas Vainauskas, Filip Topic, Oleksandr S. Bushuyev, Christopher J. Barrett, Tomislav Friscic

Halogen Bonding to the Azulene Pi-System: Cocrystal Design of Pleochroism

Posted

Jul 08, 2020

10.26434/chemrxiv.12620087.v1

Nanoscience

Yuancheng Wang, Chenyu Wu, Wenjia Sun, Qingyan Pan, Wenbo Hao, Hui Liu, Jing Sun, Zhibo Li, Junliang Sun, Yingjie Zhao

Triptycene-based Three-Dimensional Covalent Organic Frameworks with stp Topology of Honeycomb Structure

Posted

Jul 08, 2020

10.26434/chemrxiv.12623861.v1

Arihant Bhandari, Lucian Anton, Jacek Dziedzic, Chao Peng, Denis Kramer, Chris-Kriton Skylaris

Electronic Structure Calculations in Electrolyte Solutions: Methods for Neutralization of Extended Charged Interfaces

Posted

Jul 09, 2020

10.26434/chemrxiv.12623885.v1

10.26434/chemrxiv.11475300.v4

Nucleation and Structural Identification in Gold Particles of High Aspect Ratios Developed through Mechanistic Approach

Mubarak Ali, I-Nan Lin

Posted

Jul 09, 2020

Qing-Long Fu, Manabu Fujii, Eunsang Kwon

Development and Application of High-Precision Algorithm for Non-Target Identification of Organohalogens Based on Ultrahigh-Resolution Mass Spectrometry

Posted

Jul 09, 2020

10.26434/chemrxiv.12624422.v1

Dominique Forson, Xavier Verdaguer, Lluís Ribas de Pouplana, Antoni Riera, Enric Ros, Amparo Prades, Jacqueline Smyth

Synthesis of 3-Alkyl-6-Methyl-1,2,4,5-Tetrazines via a Sonogashira-Type Cross-Coupling Reaction

Posted

Jul 09, 2020

10.26434/chemrxiv.12620489.v1

Katie Rykaczewski, Corinna Schindler

Visible Light-Enabled Paternò-Büchi Reaction via Triplet Energy Transfer for the Synthesis of Oxetanes

Posted

Jul 09, 2020

10.26434/chemrxiv.12606377.v2

Yong Ho Lee, Elliott Denton, Bill Morandi

Palladium-Catalyzed Carboformylation Enabled by a Molecular Shuffling Process

Posted

Jul 09, 2020

10.26434/chemrxiv.12624869.v1

Jan-Erik Siewert, André Schumann, Malte Fischer, Christoph Schmidt, Christian Hering-Junghans

Terphenyl(bisamino)phosphines: Electron-rich Ligands for Gold-Catalysis

Posted

Jul 09, 2020

10.26434/chemrxiv.12624965.v1

Johanne Mbianda, May Bakail, Christophe André, Gwenaëlle Moal, Marie E. Perrin, Raphaël Guerois, François Becher, Pierre Legrand, Seydou Traore, Céline Douat, Gilles GUICHARD, Francoise OCHSENBEIN

Optimal Anchoring of a Urea-based Foldamer Inhibitor of ASF1 Histone Chaperone Through Backbone Plasticity

Posted

Jul 09, 2020

10.26434/chemrxiv.12624722.v1

Roberta D’Agata, Noemi Bellassai, Matteo Allegretti, Andrea Rozzi, Saša Korom, Alex Manicardi, Elisa Melucci, Edoardo Pescarmona, Roberto Corradini, Patrizio Giacomini, Giuseppe Spoto

Direct Plasmonic Detection of Circulating RAS Mutated DNA in Colorectal Cancer Patients

Posted

Jul 09, 2020

10.26434/chemrxiv.12625439.v1

Organometallic Chemistry

Liniquer A. Fontana, Marlon P. Almeida, Arthur F. P. Alcântara, Vitor H. Rigolin, Marcos Antônio Ribeiro, Wdeson P. Barros, Jackson Megiatto

Ru(II)Porphyrinate-Based Molecular Nanoreactor with Unusual Coordinative Properties and Extraordinary Chemical Selectivity in N–H Bond Carbene Insertion Reactions

Posted

Jul 09, 2020

10.26434/chemrxiv.12625772.v1

Yanjin Li, Yu Zhang, Yikai Han, Tengfei Zhang, Ranran Du

Prioritization of Potential Drugs Targeting the SARS-CoV-2 Main Protease

Posted

Jul 09, 2020

10.26434/chemrxiv.12629858.v1

Michael Johnston, Andrew Duff, Richard L. Anderson, William Swope

A Model for the Simulation of the CnEm Nonionic Surfactant Family Derived from Recent Experimental Results

Posted

Jul 09, 2020

10.26434/chemrxiv.12630230.v1

10.26434/chemrxiv.12630539.v1

A Combination of Ivermectin and Doxycycline Possibly Blocks the Viral Entry and Modulate the Innate Immune Response in COVID-19 Patients

Dharmendra Kumar Maurya

Posted

Jul 09, 2020

José L. Bott-Neto, Marta V.F. Rodrigues, Mariana C. Silva, Evaldo Batista Carneiro Neto, Gabriel Wosiak, Junior C. Mauricio, Ernesto C. Pereira, Santiago J. A. Figueroa, Pablo Fernández

Versatile Spectroelectrochemical Cell for in Situ Experiments: Development, Applications and Electrochemical Behavior

Posted

Jul 10, 2020

10.26434/chemrxiv.12631034.v1

Marcus Knappert, Tianqi Jin, Scott D. Midgley, Guanglu Wu, Oren Scherman, Ricardo Grau-crespo, Howard Colquhoun

Single-Site Binding of Pyrene to Poly(ester-Imide)s Incorporating Long Spacer Units: Prediction of NMR Resonance-Patterns from a Fractal Model

Posted

Jul 10, 2020

10.26434/chemrxiv.11836251.v3

Parth Chaturvedi, Yanxiao Han, Petr Kral, Lela Vukovic

Adaptive Evolution of Peptide Inhibitors for Mutating SARS-CoV-2

Posted

Jul 10, 2020

10.26434/chemrxiv.12622667.v2

Etienne Palos, Armando Reyes-Serrato, Gabriel Alonso-Nuñez, J. Guerrero Sánchez

Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

Posted

Jul 10, 2020

10.26434/chemrxiv.12593381.v3

Gabriela Handzlik, Michał Magott, Mirosław Arczyński, Alena M. Sheveleva, Floriana Tuna, Stanisław Baran, Dawid Pinkowicz

Identical Anomalous Raman Relaxation Exponent in a Family of Single Ion Magnets: Towards Reliable Raman Relaxation Determination?

Posted

Jul 10, 2020

10.26434/chemrxiv.12631256.v1

Bernardo Patella, Roberta Russo, Alan O'Riordan, Giuseppe Aiello, Carmelo Sunseri, Rosslinda Inguanta

Copper Nanowire Array as Highly Selective Electrochemical Sensor of Nitrate Ions in Water

Posted

Jul 10, 2020

10.26434/chemrxiv.12631610.v1

Luiza Adela Wasiewska, Ian Seymour, Bernardo Patella, Catherine Burgess, Geraldine Duffy, Alan O'Riordan

Reagent Free Electrochemical-Based Detection of Silver Ions at Interdigitated Micro Electrodes Using in Situ pH Control

Posted

Jul 10, 2020

10.26434/chemrxiv.12631727.v1

Mario Gutierrez, Cristina Martín, Barbara Souza, Mark Van der Auweraer, Johan Hofkens, Jin-Chong Tan

Highly Luminescent Silver-Based MOFs: Scalable Eco-Friendly Synthesis Paving the Way for Photonics Sensors and Electroluminescent Devices

Posted

Jul 10, 2020

10.26434/chemrxiv.12631994.v1

G. Asher Newsome, Elias P. Rosen, Richard M. Kamens, Gary L. Glish

Real-time Detection and Tandem Mass Spectrometry of Secondary Organic Aerosols with a Quadrupole Ion Trap

Posted

Jul 10, 2020

10.26434/chemrxiv.12633836.v1

Alyssa Stiving, Sophie Harvey, Benjamin J. Jones, Bruno Bellina, Jeffery Brown, Perdita E. Barran, Vicki Wysocki

Coupling 193 nm Ultraviolet Photodissociation and Ion Mobility for Sequence Characterization of Conformationally-Selected Peptides

Posted

Jul 10, 2020

10.26434/chemrxiv.12636668.v1

Leonard Rößner, Holger Schwarz, Igor Veremchuk, Ridha Zerdoumi, Thomas Seyller, Marc Armbrüster

Durability of Mo-Ni Intermetallic Compounds in the Hydrogen Evolution Reaction

Posted

Jul 13, 2020

10.26434/chemrxiv.12639032.v1

10.26434/chemrxiv.12639071.v1

QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions

CAIO FIRME

Posted

Jul 13, 2020

10.26434/chemrxiv.12638906.v1

Docking Studies of Usnic Acid and Sodium Usnate on SARS CoV-2 Main Protease and Spike Protein RBD

Roopa Guthappa

Posted

Jul 13, 2020

M. Elizabeth Sobhia, Ketan Ghosh, Srikanth Sivangula, Harmanpreet Singh, Siva Kumar

Computational Studies to Identify Potential Main Protease Inhibitors for SARS-CoV-2

Posted

Jul 13, 2020

10.26434/chemrxiv.12593765.v2

Hong Liu, Jian-Jun Wang, Li-Wen Jiang, Yuan Huang, Bing Bing Chen, Jian-Qiu Zhou

Electrochemically Induced In-Situ Generated Co(OH)2 Nanoplates to Promote the Volmer Process Toward Efficient Alkaline Hydrogen Evolution Reaction

Posted

Jul 13, 2020

10.26434/chemrxiv.12636974.v1

Debica Mukherjee, UPASANA RAY

SARS-CoV-2 Nucleocapsid Assembly Inhibitors: Repurposing Antiviral and Antimicrobial Drugs Targeting Nucleocapsid-RNA Interaction

Posted

Jul 13, 2020

10.26434/chemrxiv.12587336.v2

Zhehao Huang, Seungwan Seo, Jiho Shin, Bin Wang, Rob Bell, Suk Bong Hong, Xiaodong Zou

Structure and 3D-3D Topotactic Transformation of the Aluminophosphate Molecular Sieve PST-5 and Its Implication in New Zeolite Structure Generation

Posted

Jul 13, 2020

10.26434/chemrxiv.12471644.v3

Chih-Wei Hsu, Petro Deminskyi, Ivan Martinovic, Ivan G. Ivanov, Justinas Palisaitis, Henrik Pedersen

Direct Epitaxial Nanometer-Thin InN of High Structural Quality on 4H-SiC by Atomic Layer Deposition

Posted

Jul 13, 2020

10.26434/chemrxiv.12357284.v2

McLain Leonard, Michael Orella, Nick Aiello, Yuriy Román-Leshkov, Antoni Forner-Cuenca, Fikile Brushett

Flooded by Success: On the Role of Electrode Wettability in CO2 Electrolyzers That Generate Liquid Products

Posted

Jul 13, 2020

10.26434/chemrxiv.11987541.v3

Loukas Kollias, David Cantu, Vassiliki-Alexandra Glezakou, Roger Rousseau, Matteo Salvalaglio

On the Role of Enthalpic and Entropic Contributions on the Conformational Free Energy Landscape of MIL-101(Cr) Structural Building Units

Posted

Jul 13, 2020

10.26434/chemrxiv.9947228.v4

Enric Petrus, Mireia Segado, Carles Bo

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

Posted

Jul 13, 2020

10.26434/chemrxiv.12639269.v1

10.26434/chemrxiv.12639974.v1

A New Release of MOPAC Incorporating the INDO/S Semiempirical Model with CI Excited States

Rebecca Gieseking

Posted

Jul 13, 2020

Chantal Bader, Markus Neuber, Fabian Panter, Daniel Krug, Rolf Müller

Supercritical Fluid Extraction Enhances Discovery of Secondary Metabolites from Myxobacteria

Posted

Jul 13, 2020

10.26434/chemrxiv.12640073.v1

Daniel Sindhikara, Michael Wagner, Paraskevi Gkeka, Stefan Guessregen, Garima Tiwari, Gerhard Hessler, Engin Yapici, Ziyu Li, Andreas Evers

Automated Design of Macrocycles for Therapeutic Applications: from Small Molecules to Peptides and Proteins

Posted

Jul 13, 2020

10.26434/chemrxiv.12640781.v1

Patrick Erickson, James Fulcher, Michael Kay

Traceless Click-Assisted Native Chemical Ligation Enabled by Protecting Dibenzocyclooctyne from Acid-Mediated Rearrangement with Copper(I)

Posted

Jul 13, 2020

10.26434/chemrxiv.12642779.v1

Omar Apolinar, Van Tran, Michael A. Schmidt, Joseph Derosa, Keary Engle

Sulfonamide Directivity Enables Ni-Catalyzed 1,2-Diarylation of Diverse Alkenyl Amines

Posted

Jul 13, 2020

10.26434/chemrxiv.12642803.v1

Sayed Youssef Sayed, W. Peter Kalisvaart, Brian Olsen, Erik Luber, Jillian Buriak

Stabilizing Tin Anodes in Sodium-Ion Batteries by Alloying with Silicon

Posted

Jul 13, 2020

10.26434/chemrxiv.12642956.v1

Dowon Ahn, Lynn Stevens, Kevin Zhou, Zachariah Page

Rapid High Resolution Visible Light 3D Printing

Posted

Jul 13, 2020

10.26434/chemrxiv.12644126.v1

Jan-Henrik Weddeling, Yury Vishnevskiy, Beate Neumann, Hans-Georg Stammler, Norbert W. Mitzel

Inter- and Intramolecular Aryl-Aryl-Interactions in Partially Fluorinated Ethylenedioxy-Bridged Bisarenes

Posted

Jul 13, 2020

10.26434/chemrxiv.12643154.v1

Soichiro Ogi, Aiko Takamatsu, Kentaro Matsumoto, Shigehiro Yamaguchi

Biomimetic Design of a Robustly Stabilized Folded State Enabling Seed-Initiated Helical Supramolecular Polymerization Under Microfluidic Mixing

Posted

Jul 13, 2020

10.26434/chemrxiv.12643166.v1

Nanoscience

Shilpi Jaiswal, Jyotsana Pathak, Abhijit Patra

Single-Component White Light Emitting CdSexSy Alloy Nanocrystals Through Phosphine-Free Route

Posted

Jul 13, 2020

10.26434/chemrxiv.12643475.v1

Viktoria Steck, Daniela Maria Carminati, Nathan R. Johnson, Rudi Fasan

Enantioselective Synthesis of Chiral Amines via Biocatalytic Carbene N—H Insertion

Posted

Jul 13, 2020

10.26434/chemrxiv.12643940.v1

Roger Machín Rivera, Yujin Jang, Christopher M. Poteat, Vincent Lindsay

General Synthesis of Cyclopropanols via Organometallic Addition to 1-Sulfonylcyclopropanols as Cyclopropanone Precursors

Posted

Jul 13, 2020

10.26434/chemrxiv.12644153.v1

ARUNIKA EKANAYAKE, Lena Sobze, Jihea Youk, Nicholas J. Bennett, Raja Mukherjee, Atul Bhardwaj, Frank Wuest, Ratmir Derda

Genetically Encoded Fragment-Based Discovery (GE-FBD) from Phage-Displayed Macrocyclic Libraries with Genetically-Encoded Unnatural Pharmacophores

Posted

Jul 13, 2020

10.26434/chemrxiv.12644225.v1

Cristina Nativi, Sakonwan Kuhaudomlarp, Linda Cerofolini, Sabrina Santarsia, Emilie Gillon, Silvia Fallarini, Grazia Lombardi, Maxime Denis, Stefano Giuntini, Carolina Valori, Marco Fragai, Anne Imberty, Alessandro Dondoni

Fucosylated Ubiquitin and Orthogonally Glycosylated Mutant A28C: Conceptually New Ligands for Burkholderia Ambifaria Lectin (BambL)†

Posted

Jul 14, 2020

10.26434/chemrxiv.12645233.v1

10.26434/chemrxiv.12645356.v1

A Natural Orbital Branching Scheme for Time Dependent Density Functional Theory Nonadiabatic Simulations

Lin-Wang Wang

Posted

Jul 14, 2020

Timothy Duignan, Xiu Song Zhao

The Born Model Can Accurately Describe Electrostatic Ion Solvation.

Posted

Jul 14, 2020

10.26434/chemrxiv.12645596.v1

Jordi Capellades, Alexandra Junza, Sara Samino, Maria Vinaixa, Oscar Yanes

Exploring the Use of Gas Chromatography Coupled to Chemical Ionization Mass Spectrometry (GC-CI-MS) for Stable Isotope Labelling in Metabolomics

Posted

Jul 14, 2020

10.26434/chemrxiv.12646244.v1

Hoi Kei Chiu, Tadas Kartanas, Sean R. A. Devenish, Kadi Saar, Carina Mouritsen Luxhøj, Tuomas Knowles

Real-Time Highly-Sensitive Protein Quantification Through On-Chip Chemiluminescence

Posted

Jul 14, 2020

10.26434/chemrxiv.12646376.v1

Christopher Zhou, William Grumbles, Thomas Cundari

Using Machine Learning to Predict the pKa of C–H Bonds. Relevance to Catalytic Methane Functionalization

Posted

Jul 14, 2020

10.26434/chemrxiv.12646772.v1

Romain Gaillac, Pluton Pullumbi, Thomas Bennett, François-Xavier Coudert

Structure of Metal–Organic Framework Glasses by Ab Initio Molecular Dynamics

Posted

Jul 14, 2020

10.26434/chemrxiv.12647006.v1

sambit kumar das, Sabyasachi Chakraborty, Raghunathan Ramakrishnan

Critical Benchmarking of the G4(MP2) Model, the Correlation Consistent Composite Approach and Popular Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies

Posted

Jul 14, 2020

10.26434/chemrxiv.12647033.v1

Vladimir Katev, Zahari Vinarov, Slavka S. Tcholakova

Mechanisms of Drug Solubilization by Polar Lipids in Biorelevant Media

Posted

Jul 14, 2020

10.26434/chemrxiv.12649145.v1

Peifa Wei, Zheng Zheng, Junyi Gong, Jun Zhang, Herman H.-Y. Sung, Ian Duncan Williams, Jacky W. Y. Lam, Ben Zhong Tang

Robust Supramolecular Nano-Tunnels Built from Molecular Bricks

Posted

Jul 14, 2020

10.26434/chemrxiv.12646919.v1

Somesh Mohapatra, Nina Hartrampf, Mackenzie Poskus, Andrei Loas, Rafael Gomez-Bombarelli, Bradley L. Pentelute

Deep Learning for Prediction and Optimization of Fast-Flow Peptide Synthesis

Posted

Jul 14, 2020

10.26434/chemrxiv.12649343.v1

Neskarlys Rios, Franmerly Fuentes, Juan Manuel Garcia Garfido, Yomaira Otero

Synthesis, Characterization and Photophysical Properties of a New 2,5-Di(aryl)phosphole Derivative and Their Trigonal Copper-Phosphole Complexes

Posted

Jul 14, 2020

10.26434/chemrxiv.12649586.v1

Christina McConville, Yunwen Tao, hayden evans, Benjamin A. Trump, Jonathan B Lefton, Wenqian Xu, Andrey Yakovenko, Elfi Kraka, Craig M. Brown, Tomce Runcevski

Peritectic Phase Transition of Benzene and Acetonitrile and Formation of a Cocrystal Relevant to Titan, Saturn’s Icy Moon

Posted

Jul 14, 2020

10.26434/chemrxiv.12651017.v1

Ekta Rani, Siti Akhtar Mohshim, Nor Hidayat Yusof, Muhammad Zamharir Ahmad, Royston Goodacre, Shahrul Ainliah Alang Ahmad, Lu Shin Wong

Sensitive and Selective Detection of DNA Fragments Associated with Ganoderma Boninense by DNA-Nanoparticle Conjugate Hybridisation

Posted

Jul 14, 2020

10.26434/chemrxiv.9248825.v3

Shunsuke Tomita, Hiroyuki Kusada, Naoshi Kojima, Sayaka Ishihara, Koyomi Miyazaki, Hideyuki Tamaki, Ryoji Kurita

Polymer-Based Chemical Nose Systems for Optical Pattern Recognition of Gut Microbiota

Posted

Jul 14, 2020

10.26434/chemrxiv.12649826.v1

Martin Juhl, Allan Petersen, JIWOONG LEE

CO2-Enabled Cyanohydrin Synthesis and Facile Homologation Reactions

Posted

Jul 15, 2020

10.26434/chemrxiv.12652361.v1

Sujit Kumar Mishra, Rajguru Rajesh Raman Mishra, Saumya Dash, Jogeswar Panigrahi

Identification of Putative Plant Based Antiviral Compounds to Fight Against SARS-CoV-2 Infection

Posted

Jul 15, 2020

10.26434/chemrxiv.12646613.v2

Sumin Lee, Yik Sham Clive Chung, Pei Liu, Laura Craciun, Yuki Nishikawa, Kevin Bruemmer, Itaru Hamachi, Kaoru Saijo, Evan Miller, Christopher Chang

Activity-Based Sensing with a Metal-Directed Acyl Imidazole Strategy Reveals Cell Type-Dependent Pools of Labile Brain Copper

Posted

Jul 15, 2020

10.26434/chemrxiv.12649013.v1

Debica Mukherjee, Rupesh Roy, UPASANA RAY

Drug Repurposing Commonly Against Dengue Virus Capsid and SARS-CoV-2 Nucleocapsid: An in Silico Approach

Posted

Jul 15, 2020

10.26434/chemrxiv.12611861.v2

Akber Raza, Chengkuan Hong, Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong

NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

Posted

Jul 15, 2020

10.26434/chemrxiv.12241784.v3

Zeming Wang, Tyler C. Detomasi, Christopher Chang

A Dual-Fluorophore Sensor Approach for Ratiometric Fluorescence Imaging of Potassium in Living Cells

Posted

Jul 15, 2020

10.26434/chemrxiv.12649730.v1

Ziyan Zhang, Aria Mansouri Tehrani, Anton Oliynyk, Blake Day, Jakoah Brgoch

Finding the Next Superhard Material through Ensemble Learning

Posted

Jul 15, 2020

10.26434/chemrxiv.12652934.v1

Moataz A. Shaldam, Galal Yahya, Nashwa H. Mohamed, Mohamed M. Abdel-Daim, Yahya Al Naggar

In Silico Screening of Potent Bioactive Compounds from Honey Bee Products Against COVID-19 Target Enzymes

Posted

Jul 15, 2020

10.26434/chemrxiv.12644102.v1

Patrícia Santiago, Carlos C. Lima, José L. Bott-Neto, Pablo Fernández, Camilo A. Angelucci, Janaina Souza-Garcia

Perovskite Oxides as Electrocatalyst for Glycerol Oxidation.

Posted

Jul 15, 2020

10.26434/chemrxiv.12654536.v1

Koichi Sasaki, Minori Harada, Takuma Yoshikawa, Hiroshi Tagawa, Yui Harada, Yoshikazu Yonemitsu, Taka-aki Ryujin, Akihiro Kishimura, Takeshi Mori, Yoshiki Katayama

Fc-Binding Antibody-Recruiting Molecules Targeting Prostate-Specific Membrane Antigen: Defucosylation of Antibody for Efficacy Improvement

Posted

Jul 15, 2020

10.26434/chemrxiv.12654602.v1

Zi-Qi Li, Yue Fu, Ruohan Deng, Van Tran, Yang Gao, Peng Liu, Keary Engle

Ligand-Controlled Regiodivergence in Nickel-Catalyzed Hydroarylation and Hydroalkenylation of Alkenyl Carboxylic Acids

Posted

Jul 15, 2020

10.26434/chemrxiv.12650009.v1

Alexander Axer, Ravindra P. Jumde, Sebastian Adam, Andreas Faust, Michael Schäfers, Manfred Fobker, Jesko Koehnke, Anna K.H. Hirsch, Ryan Gilmour

Enhancing Glycan Stability via Site-Selective Fluorination: Modulating Substrate Orientation by Molecular Design.

Posted

Jul 15, 2020

10.26434/chemrxiv.12656210.v1

Vinod Jani, Shruti Koulgi, Mallikarjunachari Uppuladinne V N, Uddhavesh Sonavane, Rajendra Joshi

Computational Drug Repurposing Studies on the ACE2-Spike (RBD) Interface of SARS-CoV-2

Posted

Jul 16, 2020

10.26434/chemrxiv.12652832.v2

Tom Willhammar, Kazuho Daicho, Duncan Johnstone, Kayoko Kobayashi, Yingxin Liu, Paul A. Midgley, Lennart Bergström, Tsuguyuki Saito

Local Crystallinity in Twisted Cellulose Nanofibers

Posted

Jul 16, 2020

10.26434/chemrxiv.12639686.v1

Junjie Zou, Jian Yin, Lei Fang, Mingjun Yang, Tianyuan Wang, Weikun Wu, Michael A. Bellucci, Peiyu Zhang

Computational Prediction of Mutational Effects on the SARS-CoV-2 Binding by Relative Free Energy Calculations

Posted

Jul 16, 2020

10.26434/chemrxiv.11902623.v4

Xichang Dong, Johannes L. Röckl, Siegfried R. Waldvogel, Bill Morandi

Merging Shuttle Reactions and Paired Electrolysis: E-Shuttle Unlocks Reversible Halogenations

Posted

Jul 16, 2020

10.26434/chemrxiv.12639215.v2

Tatiana Rogova, Pablo Gabriel, Stamatia Zavitsanou, Jamie Leitch, Fernanda Duarte, Darren J. Dixon

Reverse Polarity Reductive Functionalization of Tertiary Amides via a Dual Iridium Catalyzed Hydrosilylation & SET Strategy

Posted

Jul 16, 2020

10.26434/chemrxiv.12657410.v1

Ankit Verma, Hiroki Kawkami, Hiroyuki Wada, Anna Hirowatari, Nobuhisa Ikeda, Yoshifumi Mizuno, Toshikazu Kotaka, Koichiro Aotani, Yuichiro Tabuchi, Partha P. Mukherjee

Microstructure and Pressure Driven Electrodeposition Stability in Solid-State Batteries

Posted

Jul 16, 2020

10.26434/chemrxiv.12659354.v1

10.26434/chemrxiv.12659948.v1

Palladium-Catalyzed [3+2] Cycloaddition via Two-Fold 1,3-C(sp3)−H Activation

Hojoon Park, jin-quan yu

Posted

Jul 16, 2020

Raghvendra Mall, Abdurrahman Elbasir, Hossam Al Meer, Sanjay Chawla, Ehsan Ullah

Data-Driven Drug Repurposing for COVID-19

Posted

Jul 16, 2020

10.26434/chemrxiv.12661103.v1

Rebecca Lindsey, Laurence E. Fried, Nir Goldman, Sorin Bastea

Active Learning for Robust, High-Complexity Reactive Atomistic Simulations

Posted

Jul 16, 2020

10.26434/chemrxiv.12660083.v1

Sujing Wang, Liyu Chen, Mohammad Wahiduzzaman, Antoine Tissot, Lin Zhou, Ilich A. Ibarra, Aída Gutiérrez-Alejandre, Ji Sun Lee, Jong-San Chang, Zheng Liu, Jérôme Marrot, William Shepard, Guillaume Maurin, Qiang Xu, Christian Serre

A Mesoporous Zirconium-Isophthalate Multifunctional Platform

Posted

Jul 16, 2020

10.26434/chemrxiv.12661310.v1

Ganga B. Vamisetti, satish gandhesiri, Prasad Sulkshane, Guy Mann, Michael H. Glickman, ashraf brik

On-Demand Detachment of Maleimide Derivatives on Cysteine to Facilitate (Semi)Synthesis of Challenging Proteins

Posted

Jul 16, 2020

10.26434/chemrxiv.12661502.v1

Haoke Zhang, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Ben Zhong Tang

Aggregation-Induced Symmetry Breaking from Achiral Systems

Posted

Jul 16, 2020

10.26434/chemrxiv.12661568.v1

Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty

Natures Therapy for COVID-19: Targeting the Vital Non-Structural Proteins (NSP) from SARS-CoV-2 with Phytochemicals from Indian Medicinal Plants

Posted

Jul 16, 2020

10.26434/chemrxiv.12661214.v2

Mathew Coban, Juliet Morrison, William Freeman, Evette S. Radisky, Karine Le Roch, Thomas Caulfield

Attacking COVID-19 Progression using Multi-Drug Therapy for Synergetic Target Engagement

Posted

Jul 16, 2020

10.26434/chemrxiv.12616151.v2

10.26434/chemrxiv.12568088.v1

MeteoMex: Open infrastructure for networked environmental monitoring and agriculture 4.0

Robert Winkler

Posted

Jul 16, 2020

Jenny Yang, Tyler Kerr, Xinran S. Wang, Jeffrey Barlow

Reducing CO2 to HCO2- at Mild Potentials: Lessons from Formate Dehydrogenase

Posted

Jul 16, 2020

10.26434/chemrxiv.12660722.v1

Mallikarjunachari Uppuladinne V N, Dikshita Dowerah, Uddhavesh Sonavane, Suvendra Kumar Ray, ramesh deka, Rajendra Joshi

Quantum Chemical Calculations on Locked Nucleic Acid based Antisense Modifications: A Density Functional Theory (DFT) Study at Monomer Level

Posted

Jul 16, 2020

10.26434/chemrxiv.12661628.v1

Matthew Bailey, David Ormrod Morley, Mark Wilson

Simplified Computational Model for Generating Biological Networks

Posted

Jul 17, 2020

10.26434/chemrxiv.12662240.v1

Cora Gutiérrez de Souza, Lur Alonso-Cotchico, Manuela Bersellini, Gerard Roelfes

Unexpected Catalytic Activity of the Regulatory Protein QacR

Posted

Jul 17, 2020

10.26434/chemrxiv.12662003.v1

Filipp Nikitin, Olexandr Isayev, Vadim Strijov

DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

Posted

Jul 17, 2020

10.26434/chemrxiv.12594785.v2

carlos oscar Sorzano, Enrique Crisman, Jose Maria Carazo, rafael leon

Multitarget Virtual Screening for Drug Repurposing in COVID19

Posted

Jul 17, 2020

10.26434/chemrxiv.12652997.v2

Anthony J. Burt, Parvaneh Ahmadvand, Larissa K. Opp, ChulHee Kang, Rock Mancini

A Ligand-Directed Nitrophenol Carbonate for Transient In Situ Bioconjugation and Drug Delivery

Posted

Jul 17, 2020

10.26434/chemrxiv.12402581.v2

John Lewis, Francisco Javier Quintero Cortes, Yuhgene Liu, John C. Miers, Ankit Verma, Bairav S. Vishnugopi, Jared Tippens, dhruv prakash, Thomas S. Marchese, Sang Yun Han, Chanhee Lee, Hyun-Wook Lee, Pavel Shevchenko, Francesco De Carlo, Christopher Saldana, Partha P. Mukherjee, Matthew T. McDowell

Linking Void and Interphase Evolution to Electrochemistry in Solid-State Batteries Using Operando X-Ray Tomography

Posted

Jul 17, 2020

10.26434/chemrxiv.12468170.v2

Nicholas Riley, Stacy Malaker, Carolyn Bertozzi

Electron-Based Dissociation Is Needed for O-Glycopeptides Derived from OpeRATOR Proteolysis

Posted

Jul 17, 2020

10.26434/chemrxiv.12643220.v2

Andy Sode Anker, Emil T. S. Kjær, Erik B. Dam, Simon J. L. Billinge, Kirsten M. Ø. Jensen, Raghavendra Selvan

Characterising the Atomic Structure of Mono-Metallic Nanoparticles from X-Ray Scattering Data Using Conditional Generative Models

Posted

Jul 17, 2020

10.26434/chemrxiv.12662222.v1

Caroline Arnoux, tatsuki konishi, Emma Van Elslande, Eric Aymé Poutougnigni, jean-christophe Mulatier, Lhoussain Khrouz, Christophe Bucher, Elise Dumont, Kenji Kamada, Chantal Andraud, Patrice L. Baldeck, Ákos Bányász, Cyrille Monnereau

Polymerization Photoinitiators with Near-Resonance Enhanced Two-Photon Absorption Cross-Section: Towards High-Resolution Photoresists with Improved Sensitivity

Posted

Jul 17, 2020

10.26434/chemrxiv.12662315.v1

Javad Noroozi, William Smith

Predicting Chemical Reaction Equilibrium in Dilute Solutions by Atomistic Simulation: Application to CO2 Reactive Absorption in Aqueous Primary Alkanolamine Solutions

Posted

Jul 17, 2020

10.26434/chemrxiv.12662561.v1

Kathryn Kellett, David Slochower, Michael Schauperl, Brendan M. Duggan, Michael Gilson

Experimental Characterization of the Association of Nine Novel Cyclodextrin Derivatives with Two Guest Compounds

Posted

Jul 17, 2020

10.26434/chemrxiv.12663065.v1

Ramón Torres-Cavanillas, Marc Morant-Giner, Garin Escorcia-Ariza, Julien Dugay, J. Canet-Ferrer, Sergio Tatay, Salvador Cardona-Serra, Dr. Mónica Giménez Marqués, Marta Galbiati, Alicia Forment-Aliaga, Eugenio Coronado

Smart molecular/MoS2 Heterostructures Featuring Light and Thermally-Induced Strain Driven by Spin Switching

Posted

Jul 17, 2020

10.26434/chemrxiv.12664799.v1

Jun Chen, Seenivasan Hariharan, Joerg Meyer, Hua Guo

Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO

Posted

Jul 17, 2020

10.26434/chemrxiv.12665627.v1

Nanoscience

Jesper Bendix, Joern Christensen

The Structure of PAMAM DAB-dendr(NH2)4 – the First Crystal Structure of a PAMAM-Dendrimer

Posted

Jul 17, 2020

10.26434/chemrxiv.12666296.v1

Terri Lovell, Kaylin Fosnacht, Curtis Colwell, Ramesh Jasti

Effect of Curvature and Placement of Donor and Acceptor Units in Cycloparaphenylenes: A Computational Study

Posted

Jul 17, 2020

10.26434/chemrxiv.12665558.v1

Chun-Chieh Yu, Kuo-Yang Chiang, Masanari Okuno, Takakazu Seki, Tatsuhiko Ohto, Xiaoqing Yu, Vitaly Korepanov, Hiro-o Hamaguchi, Mischa Bonn, Johannes Hunger, Yuki Nagata

Vibrational Couplings and Energy Transfer Pathways of Water’s Bending Mode

Posted

Jul 20, 2020

10.26434/chemrxiv.12640760.v1

José-Emilio Sánchez-Aparicio, Laura Tiessler-Sala, Lorea Velasco-Carneros, Lorena Roldán-Martín, Giuseppe Sciortino, Jean-Didier Maréchal

BioMetAll: Identifying Metal-Binding Sites in Proteins from Backbone Preorganization

Posted

Jul 20, 2020

10.26434/chemrxiv.12668651.v1

Sabine Lengger, Yuki Weber, Kyle W. Taylor, Sebastian H. Kopf, Robert Berstan, Ian D. Bull, Jan-Peter Mayser, William D. Leavitt, Jerome Blewett, Ann Pearson, Richard D. Pancost

Determination of the δ 2H Values of High Molecular Weight Lipids by High Temperature GC Coupled to Isotope Ratio Mass Spectrometry

Posted

Jul 20, 2020

10.26434/chemrxiv.12668810.v1

Steven Hartman, Arashdeep Thind, Rohan Mishra

Tin Oxynitride-based Ferroelectric Semiconductors for Solar Energy Conversion Applications

Posted

Jul 20, 2020

10.26434/chemrxiv.12670691.v1

Ido Ben-Shalom, Zhixiong Lin, Brian Radak, Charles Lin, Woody Sherman, Michael K. Gilson

Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations

Posted

Jul 20, 2020

10.26434/chemrxiv.12668816.v1

Titus Masese, Yoshinobu Miyazaki, Godwill Mbiti Kanyolo, Teruo Takahashi, Miyu Ito, Hiroshi Senoh, Tomohiro Saito

Evidence of Unique Stacking and Related Topological Defects in the Honeycomb Layered Oxide: K2Ni2TeO6

Posted

Jul 20, 2020

10.26434/chemrxiv.12643430.v2

Sheng Ye, Guozhen Zhang, Jun Jiang

AI-based Spectroscopic Monitoring of Real-time Interactions between SARS-CoV-2 and Human ACE2

Posted

Jul 20, 2020

10.26434/chemrxiv.12671618.v1

Patrycja Kielb, Harry B. Gray, Jay R. Winkler

Does Tyrosine Protect S. Coelicolor Laccase from Oxidative Degradation?

Posted

Jul 20, 2020

10.26434/chemrxiv.12671612.v1

junhua fang, Wenbin Fan, Hui Yang, Jianing Song, Yongle Li

Rate Coefficients and Kinetic Isotope Effects of the XCl + Cl (X=H, D, Mu) Reactions from Ring Polymer Molecular Dynamics

Posted

Jul 20, 2020

10.26434/chemrxiv.12643043.v3

Bo Li, Jie Zhang, Li Li, Gong Chen

A Rapid and Sensitive Method for Chiroptical Sensing of a-Amino Acids via Click-like Labeling with o-Phthaladehyde and p-Toluenethiol

Posted

Jul 20, 2020

10.26434/chemrxiv.12671144.v1

Max K. Edney, Joseph S. Lamb, Matteo Spanu, Emily F. Smith, Elisabeth Steer, Edward Wilmot, Jacqueline Reid, Jim Barker, Morgan R. Alexander, Colin E. Snape, David J. Scurr

Unambiguous Identification of Key Molecular Species in Deposits Responsible for Increased Pollution from Internal Combustion Engines

Posted

Jul 20, 2020

10.26434/chemrxiv.12666470.v1

Amy Frankhouser, Matthew Kanan

Phase Behavior that Enables Solvent-Free Carbonate-Promoted Furoate Carboxylation

Posted

Jul 20, 2020

10.26434/chemrxiv.12671069.v1

Christopher D. Aretz, Sujay V. Kharade, Keagan S. Chronister, Erick J. Martinez Rodriguez, Peter M. Piermarini, Jerod S. Denton, Corey Hopkins, Renata Rusconi Trigueros

Further SAR on the (Phenylsulfonyl)piperazine Scaffold as Inhibitors of the Aedes Aegypti Kir1 (AeKir) Channel and Larvicides

Posted

Jul 20, 2020

10.26434/chemrxiv.12662690.v1

10.26434/chemrxiv.12011673.v2

An Alternate Energy-Conserved Pathway for the Morita-Baylis-Hillman (MBH) Reaction

Veejendra Yadav

Posted

Jul 20, 2020

Riccardo Rubbiani, Tobias Weil, Noemi Tocci, Luciano Mastrobuoni, Severin Jeger, Marco Moretto, James Ng, Yan Lin, Jeannine Hess, Stefano Ferrari, Andres Kaech, Luke Young, John SPENCER, Anthony Moore, Kevin Cariou, Monica Borghi, Renga Giorgia, Luigina Romani, Gilles Gasser

From Design to in Vivo Active Organometallic-Containing Antimycotic Agents

Posted

Jul 20, 2020

10.26434/chemrxiv.12672794.v1