Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv.12583604.v1

Posted

Jul 01, 2020

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

10.26434/chemrxiv.12578699.v1

Posted

Jul 01, 2020

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

10.26434/chemrxiv.12581819.v1

Posted

Jul 01, 2020

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

10.26434/chemrxiv.12581216.v1

Posted

Jul 01, 2020

Agustín Rojas, Leticia Lafuente, Virginia Vetere, Agustin Ponzinibbio

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

10.26434/chemrxiv.12584822.v1

Posted

Jul 01, 2020

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

10.26434/chemrxiv.12582662.v1

Posted

Jul 01, 2020

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

Quantification of High Temperature Transition Al2O3 and Their Phase Transformations

10.26434/chemrxiv.12584783.v1

Posted

Jul 01, 2020

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

10.26434/chemrxiv.12560153.v1

Posted

Jul 01, 2020

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

An Su, Krishna Rajan

10.26434/chemrxiv.12584930.v1

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

10.26434/chemrxiv.12587438.v1

Posted

Jul 01, 2020

Maxim Yutkin, Clayton J. Radke, Tadeusz Patzek

Chemical Compositions in Salinity Waterflooding of Carbonate Reservoirs: Theory

10.26434/chemrxiv.12456353.v2

Posted

Jul 01, 2020

Hasan Cubuk, Mehmet Ozbil

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

10.26434/chemrxiv.12090828.v2

Posted

Jul 01, 2020

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

10.26434/chemrxiv.12543089.v2

Posted

Jul 01, 2020

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

10.26434/chemrxiv.12582761.v2

Posted

Jul 01, 2020

Daniel Bůžek, Slavomír Adamec, Kamil Lang, Jan Demel

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

10.26434/chemrxiv.12588269.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12579137.v1

Posted

Jul 02, 2020

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

Extension of Roles in the ChEBI Ontology

10.26434/chemrxiv.12591221.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12588059.v1

Posted

Jul 02, 2020

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

Srinivasapriyan Vijayan

10.26434/chemrxiv.12589583.v1

Posted

Jul 02, 2020

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

Yuke Li, Zhi-Feng Liu

10.26434/chemrxiv.12587450.v1

Posted

Jul 02, 2020

Daria Timofeeva, David Lindsay, William Kerr, David Nelson

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

10.26434/chemrxiv.12589529.v1

Posted

Jul 02, 2020

Paul Ebersbach, Ute Münchberg, Erik Freier

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

10.26434/chemrxiv.12589013.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12588965.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12589214.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12588290.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12580031.v2

Posted

Jul 02, 2020

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

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

10.26434/chemrxiv.12591629.v1

Posted

Jul 02, 2020

Alex Blokhuis, David Lacoste, Philippe Nghe

Autocatalysis in Chemical Networks: Unifications and Extensions

10.26434/chemrxiv.12317273.v2

Posted

Jul 02, 2020

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

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

10.26434/chemrxiv.12592346.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12592286.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12236240.v2

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12592418.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12290282.v2

Posted

Jul 02, 2020

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

Novel Fidaxomicin Antibiotics through Site-Selective Catalysis

10.26434/chemrxiv.12593429.v1

Posted

Jul 02, 2020

Alexis Wolfel, Cecilia Inés Alvarez Igarzabal, Marcelo Ricardo Romero

Imine Based Self-Healing Hydrogel Triggered by Periodate

10.26434/chemrxiv.12592322.v1

Posted

Jul 02, 2020

Pranav Pathak, Krishnapriya Mohanraj

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

10.26434/chemrxiv.12594173.v1

Posted

Jul 02, 2020

Beena Gobind Singh, Amit Kunwar

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

10.26434/chemrxiv.12594134.v1

Posted

Jul 02, 2020

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

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

10.26434/chemrxiv.12593825.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12595073.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12595340.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12595184.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12596999.v1

Posted

Jul 02, 2020

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

10.26434/chemrxiv.12594380.v1

Posted

Jul 02, 2020

Inga Ulusoy, Oriol Vendrell

Dynamics and Spectroscopy of Molecular Ensembles in a Lossy Microcavity

10.26434/chemrxiv.12172839.v2

Posted

Jul 03, 2020

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

A Predictive Model of the Temperature-Dependent Inactivation of Coronaviruses

10.26434/chemrxiv.12152970.v4

Posted

Jul 03, 2020

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

10.26434/chemrxiv.11936124.v4

Posted

Jul 03, 2020

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?

10.26434/chemrxiv.12588479.v1

Posted

Jul 03, 2020

Merve Özçelik, Mustafa CAN, Mustafa İmamoğlu

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

10.26434/chemrxiv.12536153.v2

Posted

Jul 03, 2020

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

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

10.26434/chemrxiv.12388772.v2

Posted

Jul 03, 2020

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.

10.26434/chemrxiv.12598487.v1

Posted

Jul 03, 2020

Corleone Delaveris, Shannon Chiu, Nicholas Riley, Carolyn Bertozzi

Modulation of Immune Cell Reactivity with Cis-Binding Siglec Agonist

10.26434/chemrxiv.12598655.v1

Posted

Jul 03, 2020

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

10.26434/chemrxiv.12599618.v1

Posted

Jul 03, 2020

Maria Harris Rasmussen, Jan H. Jensen

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

10.26434/chemrxiv.12600443.v1

Posted

Jul 03, 2020

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

10.26434/chemrxiv.12600488.v1

Posted

Jul 03, 2020

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

10.26434/chemrxiv.12599915.v1

Posted

Jul 03, 2020

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

10.26434/chemrxiv.12600587.v1

Posted

Jul 03, 2020

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

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

10.26434/chemrxiv.12601538.v1

Posted

Jul 03, 2020

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

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

10.26434/chemrxiv.12601571.v1

Posted

Jul 03, 2020

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

10.26434/chemrxiv.12582272.v3

Posted

Jul 03, 2020

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

Valuing Economic Impact Reductions of Nutrient Pollution from Livestock Waste

10.26434/chemrxiv.12324188.v2

Posted

Jul 03, 2020

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

10.26434/chemrxiv.12605333.v1

Posted

Jul 03, 2020

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

10.26434/chemrxiv.12607529.v1

Posted

Jul 06, 2020

Jonas Verhellen, Jeriek Van den Abeele

Illuminating Elite Patches of Chemical Space

10.26434/chemrxiv.12608228.v1

Posted

Jul 06, 2020

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

10.26434/chemrxiv.12608681.v1

Posted

Jul 06, 2020

Justin Eilertsen, Malgorzata Tyczynska, Santiago Schnell

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

10.26434/chemrxiv.8847596.v4

Posted

Jul 06, 2020

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

10.26434/chemrxiv.12585365.v2

Posted

Jul 06, 2020

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

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

10.26434/chemrxiv.12562121.v2

Posted

Jul 06, 2020

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

10.26434/chemrxiv.12606554.v1

Posted

Jul 06, 2020

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

10.26434/chemrxiv.12609545.v1

Posted

Jul 06, 2020

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

10.26434/chemrxiv.12609536.v1

Posted

Jul 06, 2020

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

10.26434/chemrxiv.12609899.v1

Posted

Jul 06, 2020

Kaushik Nanda, Anna Krylov

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

10.26434/chemrxiv.12611438.v1

Posted

Jul 06, 2020

Jian Zheng, Xiao Dong, Tehshik Yoon

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

10.26434/chemrxiv.12611459.v1

Posted

Jul 06, 2020

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

10.26434/chemrxiv.12608795.v1

Posted

Jul 06, 2020

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

10.26434/chemrxiv.12611057.v1

Posted

Jul 06, 2020

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

10.26434/chemrxiv.12133023.v2

Posted

Jul 06, 2020

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

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

10.26434/chemrxiv.12609896.v1

Posted

Jul 06, 2020

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

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

10.26434/chemrxiv.12612191.v1

Posted

Jul 06, 2020

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

Dynamic Chiral Cyclohexanohemicucurbit[12]uril

10.26434/chemrxiv.12612026.v1

Posted

Jul 06, 2020

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

10.26434/chemrxiv.12609977.v1

Posted

Jul 06, 2020

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

10.26434/chemrxiv.12609956.v1

Posted

Jul 06, 2020

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

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

10.26434/chemrxiv.12612278.v1

Posted

Jul 06, 2020

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

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

10.26434/chemrxiv.12606068.v1

Posted

Jul 06, 2020

Radiation Reduction of Carbon Dioxide: A New Chemical Industry?

Peter Livingston

10.26434/chemrxiv.12609815.v1

Posted

Jul 06, 2020

Basis Set Extrapolations for Density Functional Theory

Peter Kraus

10.26434/chemrxiv.12552998.v1

Posted

Jul 06, 2020

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

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

10.26434/chemrxiv.12567995.v1

Posted

Jul 06, 2020

Avinash Vaidheeswaran, Steven Rowan

Non-Linear Analysis of Bubbling Fluidized Beds

10.26434/chemrxiv.12575945.v1

Posted

Jul 06, 2020

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

Jan Řezáč

10.26434/chemrxiv.12587537.v1

Posted

Jul 06, 2020

Homochirality Is Originated from Handedness of Helices

Shubin Liu

10.26434/chemrxiv.12605309.v1

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

10.26434/chemrxiv.12103233.v3

Posted

Jul 06, 2020

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

10.26434/chemrxiv.12613214.v1

Posted

Jul 07, 2020

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

10.26434/chemrxiv.12609398.v1

Posted

Jul 07, 2020

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

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

10.26434/chemrxiv.12501734.v2

Posted

Jul 07, 2020

Yuna Morioka, Ivven Huang, Susumu Saito, Hiroshi Naka

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

10.26434/chemrxiv.12588266.v2

Posted

Jul 07, 2020

Michael O'Keeffe, Michael Treacy

Isogonal Weavings on the Sphere: Knots, Links, Polycatenanes

10.26434/chemrxiv.12616268.v1

Posted

Jul 07, 2020

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

10.26434/chemrxiv.12612926.v1

Posted

Jul 07, 2020

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

10.26434/chemrxiv.12605642.v1

Posted

Jul 07, 2020

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

10.26434/chemrxiv.12613862.v1

Posted

Jul 07, 2020

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

Photoactivation of Cryptochromes Invokes Competing Inter- and Intramolecular Electron Transfer

10.26434/chemrxiv.12613865.v1

Posted

Jul 07, 2020

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

10.26434/chemrxiv.12613823.v1

Posted

Jul 07, 2020

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

10.26434/chemrxiv.12617012.v1

Posted

Jul 07, 2020

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

10.26434/chemrxiv.12616178.v1

Posted

Jul 07, 2020

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

Universal Battery Performance and Degradation Model for Electric Aircraft

10.26434/chemrxiv.12616169.v1

Posted

Jul 08, 2020

Andreas Walther, Saskia Groeer

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

10.26434/chemrxiv.12619778.v1

Posted

Jul 08, 2020

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

Exchange Spin Coupling from Gaussian Process Regression

10.26434/chemrxiv.12589541.v3

Posted

Jul 08, 2020

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

Mitsunori Kitta

10.26434/chemrxiv.12616793.v1

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

10.26434/chemrxiv.12618998.v1

Posted

Jul 08, 2020

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

10.26434/chemrxiv.12619064.v1

Posted

Jul 08, 2020

Hiroki Toda, Kazunari Nakajima, Ken Sakata, Yoshiaki Nishibayashi

Manganese-Catalyzed Ammonia Oxidation into Dinitrogen

10.26434/chemrxiv.12619376.v1

Posted

Jul 08, 2020

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)

10.26434/chemrxiv.12619883.v1

Posted

Jul 08, 2020

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

PySHS : A Python Open Source Software For Second Harmonic Scattering

10.26434/chemrxiv.12620072.v1

Posted

Jul 08, 2020

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

10.26434/chemrxiv.12579599.v2

Posted

Jul 08, 2020

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

10.26434/chemrxiv.12619697.v1

Posted

Jul 08, 2020

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

10.26434/chemrxiv.12248561.v2

Posted

Jul 08, 2020

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

10.26434/chemrxiv.12613427.v2

Posted

Jul 08, 2020

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

Synthesis of Unsymmetrical Sulfamides and Polysulfamides Via SuFEx Click Chemistry

10.26434/chemrxiv.12620543.v1

Posted

Jul 08, 2020

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

Organic Photoredox-Catalyzed Cycloadditions Under Single-Chain Polymer Confinement

10.26434/chemrxiv.12622307.v1

Posted

Jul 08, 2020

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

10.26434/chemrxiv.12623504.v1

Posted

Jul 08, 2020

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

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

10.26434/chemrxiv.12620087.v1

Posted

Jul 08, 2020

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

10.26434/chemrxiv.12623861.v1

Posted

Jul 08, 2020

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

10.26434/chemrxiv.12623885.v1

Posted

Jul 09, 2020

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

Mubarak Ali, I-Nan Lin

10.26434/chemrxiv.11475300.v4

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

10.26434/chemrxiv.12624422.v1

Posted

Jul 09, 2020

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

10.26434/chemrxiv.12620489.v1

Posted

Jul 09, 2020

Katie Rykaczewski, Corinna Schindler

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

10.26434/chemrxiv.12606377.v2

Posted

Jul 09, 2020

Yong Ho Lee, Elliott Denton, Bill Morandi

Palladium-Catalyzed Carboformylation Enabled by a Molecular Shuffling Process

10.26434/chemrxiv.12624869.v1

Posted

Jul 09, 2020

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

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

10.26434/chemrxiv.12624965.v1

Posted

Jul 09, 2020

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

10.26434/chemrxiv.12624722.v1

Posted

Jul 09, 2020

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

10.26434/chemrxiv.12625439.v1

Posted

Jul 09, 2020

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

10.26434/chemrxiv.12625772.v1

Posted

Jul 09, 2020

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

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

10.26434/chemrxiv.12629858.v1

Posted

Jul 09, 2020

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

10.26434/chemrxiv.12630230.v1

Posted

Jul 09, 2020

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

Dharmendra Kumar Maurya

10.26434/chemrxiv.12630539.v1

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

10.26434/chemrxiv.12631034.v1

Posted

Jul 10, 2020

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

10.26434/chemrxiv.11836251.v3

Posted

Jul 10, 2020

Parth Chaturvedi, Yanxiao Han, Petr Kral, Lela Vukovic

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

10.26434/chemrxiv.12622667.v2

Posted

Jul 10, 2020

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

Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

10.26434/chemrxiv.12593381.v3

Posted

Jul 10, 2020

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?

10.26434/chemrxiv.12631256.v1

Posted

Jul 10, 2020

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

10.26434/chemrxiv.12631610.v1

Posted

Jul 10, 2020

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

10.26434/chemrxiv.12631727.v1

Posted

Jul 10, 2020

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

10.26434/chemrxiv.12631994.v1

Posted

Jul 10, 2020

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

10.26434/chemrxiv.12633836.v1

Posted

Jul 10, 2020

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

10.26434/chemrxiv.12636668.v1

Posted

Jul 10, 2020

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

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

10.26434/chemrxiv.12639032.v1

Posted

Jul 13, 2020

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

CAIO FIRME

10.26434/chemrxiv.12639071.v1

Posted

Jul 13, 2020

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

Roopa Guthappa

10.26434/chemrxiv.12638906.v1

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

10.26434/chemrxiv.12593765.v2

Posted

Jul 13, 2020

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

10.26434/chemrxiv.12636974.v1

Posted

Jul 13, 2020

Debica Mukherjee, UPASANA RAY

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

10.26434/chemrxiv.12587336.v2

Posted

Jul 13, 2020

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

10.26434/chemrxiv.12471644.v3

Posted

Jul 13, 2020

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

10.26434/chemrxiv.12357284.v2

Posted

Jul 13, 2020

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

10.26434/chemrxiv.11987541.v3

Posted

Jul 13, 2020

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

10.26434/chemrxiv.9947228.v4

Posted

Jul 13, 2020

Enric Petrus, Mireia Segado, Carles Bo

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

10.26434/chemrxiv.12639269.v1

Posted

Jul 13, 2020

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

Rebecca Gieseking

10.26434/chemrxiv.12639974.v1

Posted

Jul 13, 2020

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

Supercritical Fluid Extraction Enhances Discovery of Secondary Metabolites from Myxobacteria

10.26434/chemrxiv.12640073.v1

Posted

Jul 13, 2020

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

10.26434/chemrxiv.12640781.v1

Posted

Jul 13, 2020

Patrick Erickson, James Fulcher, Michael Kay

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

10.26434/chemrxiv.12642779.v1

Posted

Jul 13, 2020

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

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

10.26434/chemrxiv.12642803.v1

Posted

Jul 13, 2020

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

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

10.26434/chemrxiv.12642956.v1

Posted

Jul 13, 2020

Dowon Ahn, Lynn Stevens, Kevin Zhou, Zachariah Page

Rapid High Resolution Visible Light 3D Printing

10.26434/chemrxiv.12644126.v1

Posted

Jul 13, 2020

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

10.26434/chemrxiv.12643154.v1

Posted

Jul 13, 2020

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

10.26434/chemrxiv.12643166.v1

Posted

Jul 13, 2020

Shilpi Jaiswal, Jyotsana Pathak, Abhijit Patra

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

10.26434/chemrxiv.12643475.v1

Posted

Jul 13, 2020

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

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

10.26434/chemrxiv.12643940.v1

Posted

Jul 13, 2020

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

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

10.26434/chemrxiv.12644153.v1

Posted

Jul 13, 2020

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

10.26434/chemrxiv.12644225.v1

Posted

Jul 13, 2020

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)†

10.26434/chemrxiv.12645233.v1

Posted

Jul 14, 2020

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

Lin-Wang Wang

10.26434/chemrxiv.12645356.v1

Posted

Jul 14, 2020

Timothy Duignan, Xiu Song Zhao

The Born Model Can Accurately Describe Electrostatic Ion Solvation.

10.26434/chemrxiv.12645596.v1

Posted

Jul 14, 2020

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

10.26434/chemrxiv.12646244.v1

Posted

Jul 14, 2020

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

10.26434/chemrxiv.12646376.v1

Posted

Jul 14, 2020

Christopher Zhou, William Grumbles, Thomas Cundari

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

10.26434/chemrxiv.12646772.v1

Posted

Jul 14, 2020

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

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

10.26434/chemrxiv.12647006.v1

Posted

Jul 14, 2020

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

10.26434/chemrxiv.12647033.v1

Posted

Jul 14, 2020

Vladimir Katev, Zahari Vinarov, Slavka S. Tcholakova

Mechanisms of Drug Solubilization by Polar Lipids in Biorelevant Media

10.26434/chemrxiv.12649145.v1

Posted

Jul 14, 2020

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

10.26434/chemrxiv.12646919.v1

Posted

Jul 14, 2020

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

10.26434/chemrxiv.12649343.v1

Posted

Jul 14, 2020

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

10.26434/chemrxiv.12649586.v1

Posted

Jul 14, 2020

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

10.26434/chemrxiv.12651017.v1

Posted

Jul 14, 2020

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

10.26434/chemrxiv.9248825.v3

Posted

Jul 14, 2020

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

10.26434/chemrxiv.12649826.v1

Posted

Jul 14, 2020

Martin Juhl, Allan Petersen, JIWOONG LEE

CO2-Enabled Cyanohydrin Synthesis and Facile Homologation Reactions

10.26434/chemrxiv.12652361.v1

Posted

Jul 15, 2020

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

10.26434/chemrxiv.12646613.v2

Posted

Jul 15, 2020

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

10.26434/chemrxiv.12649013.v1

Posted

Jul 15, 2020

Debica Mukherjee, Rupesh Roy, UPASANA RAY

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

10.26434/chemrxiv.12611861.v2

Posted

Jul 15, 2020

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

10.26434/chemrxiv.12241784.v3

Posted

Jul 15, 2020

Zeming Wang, Tyler C. Detomasi, Christopher Chang

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

10.26434/chemrxiv.12649730.v1

Posted

Jul 15, 2020

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

Finding the Next Superhard Material through Ensemble Learning

10.26434/chemrxiv.12652934.v1

Posted

Jul 15, 2020

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

10.26434/chemrxiv.12644102.v1

Posted

Jul 15, 2020

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

Perovskite Oxides as Electrocatalyst for Glycerol Oxidation.

10.26434/chemrxiv.12654536.v1

Posted

Jul 15, 2020

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

10.26434/chemrxiv.12654602.v1

Posted

Jul 15, 2020

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

10.26434/chemrxiv.12650009.v1

Posted

Jul 15, 2020

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.

10.26434/chemrxiv.12656210.v1

Posted

Jul 15, 2020

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

10.26434/chemrxiv.12652832.v2

Posted

Jul 16, 2020

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

Local Crystallinity in Twisted Cellulose Nanofibers

10.26434/chemrxiv.12639686.v1

Posted

Jul 16, 2020

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

10.26434/chemrxiv.11902623.v4

Posted

Jul 16, 2020

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

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

10.26434/chemrxiv.12639215.v2

Posted

Jul 16, 2020

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

10.26434/chemrxiv.12657410.v1

Posted

Jul 16, 2020

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

10.26434/chemrxiv.12659354.v1

Posted

Jul 16, 2020

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

Hojoon Park, jin-quan yu

10.26434/chemrxiv.12659948.v1

Posted

Jul 16, 2020

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

Data-Driven Drug Repurposing for COVID-19

10.26434/chemrxiv.12661103.v1

Posted

Jul 16, 2020

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

Active Learning for Robust, High-Complexity Reactive Atomistic Simulations

10.26434/chemrxiv.12660083.v1

Posted

Jul 16, 2020

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

10.26434/chemrxiv.12661310.v1

Posted

Jul 16, 2020

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

10.26434/chemrxiv.12661502.v1

Posted

Jul 16, 2020

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

Aggregation-Induced Symmetry Breaking from Achiral Systems

10.26434/chemrxiv.12661568.v1

Posted

Jul 16, 2020

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

10.26434/chemrxiv.12661214.v2

Posted

Jul 16, 2020

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

10.26434/chemrxiv.12616151.v2

Posted

Jul 16, 2020

MeteoMex: Open infrastructure for networked environmental monitoring and agriculture 4.0

Robert Winkler

10.26434/chemrxiv.12568088.v1

Posted

Jul 16, 2020

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

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

10.26434/chemrxiv.12660722.v1

Posted

Jul 16, 2020

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

10.26434/chemrxiv.12661628.v1

Posted

Jul 16, 2020

Matthew Bailey, David Ormrod Morley, Mark Wilson

Simplified Computational Model for Generating Biological Networks

10.26434/chemrxiv.12662240.v1

Posted

Jul 17, 2020

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

Unexpected Catalytic Activity of the Regulatory Protein QacR

10.26434/chemrxiv.12662003.v1

Posted

Jul 17, 2020

Filipp Nikitin, Olexandr Isayev, Vadim Strijov

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

10.26434/chemrxiv.12594785.v2

Posted

Jul 17, 2020

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

Multitarget Virtual Screening for Drug Repurposing in COVID19

10.26434/chemrxiv.12652997.v2

Posted

Jul 17, 2020

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

10.26434/chemrxiv.12402581.v2

Posted

Jul 17, 2020

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

10.26434/chemrxiv.12468170.v2

Posted

Jul 17, 2020

Nicholas Riley, Stacy Malaker, Carolyn Bertozzi

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

10.26434/chemrxiv.12643220.v2

Posted

Jul 17, 2020

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

10.26434/chemrxiv.12662222.v1

Posted

Jul 17, 2020

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

10.26434/chemrxiv.12662315.v1

Posted

Jul 17, 2020

Javad Noroozi, William Smith

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

10.26434/chemrxiv.12662561.v1

Posted

Jul 17, 2020

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

10.26434/chemrxiv.12663065.v1

Posted

Jul 17, 2020

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

10.26434/chemrxiv.12664799.v1

Posted

Jul 17, 2020

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

10.26434/chemrxiv.12665627.v1

Posted

Jul 17, 2020

Jesper Bendix, Joern Christensen

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

10.26434/chemrxiv.12666296.v1

Posted

Jul 17, 2020

Terri Lovell, Kaylin Fosnacht, Curtis Colwell, Ramesh Jasti

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

10.26434/chemrxiv.12665558.v1

Posted

Jul 17, 2020

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

10.26434/chemrxiv.12640760.v1

Posted

Jul 20, 2020

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

10.26434/chemrxiv.12668651.v1

Posted

Jul 20, 2020

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

10.26434/chemrxiv.12668810.v1

Posted

Jul 20, 2020

Steven Hartman, Arashdeep Thind, Rohan Mishra

Tin Oxynitride-based Ferroelectric Semiconductors for Solar Energy Conversion Applications

10.26434/chemrxiv.12670691.v1

Posted

Jul 20, 2020

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

10.26434/chemrxiv.12668816.v1

Posted

Jul 20, 2020

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

10.26434/chemrxiv.12643430.v2

Posted

Jul 20, 2020

Sheng Ye, Guozhen Zhang, Jun Jiang

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

10.26434/chemrxiv.12671618.v1

Posted

Jul 20, 2020

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

Does Tyrosine Protect S. Coelicolor Laccase from Oxidative Degradation?

10.26434/chemrxiv.12671612.v1

Posted

Jul 20, 2020

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

10.26434/chemrxiv.12643043.v3

Posted

Jul 20, 2020

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

10.26434/chemrxiv.12671144.v1

Posted

Jul 20, 2020

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

10.26434/chemrxiv.12666470.v1

Posted

Jul 20, 2020

Amy Frankhouser, Matthew Kanan

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

10.26434/chemrxiv.12671069.v1

Posted

Jul 20, 2020

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

10.26434/chemrxiv.12662690.v1

Posted

Jul 20, 2020

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

Veejendra Yadav

10.26434/chemrxiv.12011673.v2

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

10.26434/chemrxiv.12672794.v1

Posted

Jul 20, 2020

Ayaz Hassan, Lucyano Macedo, Isabela A. Mattioli, Rafael J. G. Rubira, Carlos J. L. Constantino, Rodrigo G. Amorim, Filipe Lima, Frank Crespilho

A Three Component-Based Van Der Waals Surface Vertically Designed for Biomolecular Recognition Enhancement

10.26434/chemrxiv.12673691.v1

Posted

Jul 20, 2020

Phillip Grant, Dan Furkert, Margaret Brimble

Total Synthesis of (±)-Leonuketal

10.26434/chemrxiv.12673757.v1

Posted

Jul 20, 2020

Kariska Potgieter, Anthony Aimon, Elize Smit, Frank von Delft, Reinout Meijboom

Robotic Catalysis: A High-Throughput Method for Miniature Screening of Mesoporous Metal Oxides

10.26434/chemrxiv.12674117.v1

Posted

Jul 21, 2020

Notashia Baughman, Novruz G. Akhmedov, Jeffrey L. Petersen, Brian Popp

Experimental and Computational Studies of CO2 Addition Reactions Relevant to Copper-Catalyzed Boracarboxylation of Vinyl Arenes: Evidence for a Phosphine-Promoted Mechanism

10.26434/chemrxiv.12660371.v1

Posted

Jul 21, 2020

Mokhtar Rashwan, Benjamin Rehl, Adrien Sthoer, Akemi Darlington, Md. Shafiul Azam, Hongbo Zeng, Qingxia Liu, Eric Tyrode, Julianne Gibbs

Structure of the Silica/Divalent Electrolyte Interface: Molecular Insight into Charge Inversion with Increasing pH

10.26434/chemrxiv.12673736.v1

Posted

Jul 21, 2020

Flore Mekki-Berrada, Zekun Ren, Tan Huang, Wai Kuan Wong, Fang Zheng, Jiaxun Xie, Isaac Parker Siyu Tian, Senthilnath Jayavelu, Zackaria Mahfoud, Daniil Bash, Kedar Hippalgaonkar, Saif Khan, Tonio Buonassisi, Qianxiao Li, Xiaonan Wang

Two-Step Machine Learning Enables Optimized Nanoparticle Synthesis

10.26434/chemrxiv.12673742.v1

Posted

Jul 21, 2020

Mechanism of Aqueous Carbon Dioxide Reduction by the Solvated Electron

Vladimir Rybkin

10.26434/chemrxiv.12674339.v1

Posted

Jul 21, 2020

Muthusaravanan S, Ram Kothandan, Kumaravel Kandaswamy, Cashlin Anna Suveetha Gnana Rajan, Janamitra Arjun, Rejoe Raymond

Molecular Modeling of Structures and Interaction of Short Peptides and Sortase Family Protein of Enterococcus Faecalis: Basis for Developing Peptide-Based Therapeutics Against Multidrug Resistant Strains

10.26434/chemrxiv.12674345.v1

Posted

Jul 21, 2020

Weizhi Qi, Tingting Li, Chen Zhang, Fei Liu, Jun Wang, Dandan Chen, Xiaofeng Fang, Changfeng Wu, Kai LI, Lei Xi

Light Induces Opening of Vascular Barrier for Precise Nanoparticle Delivery

10.26434/chemrxiv.12675092.v1

Posted

Jul 21, 2020

Brae Petersen, Luke Gallion, Nancy Allbritton

Silicon Photomultipliers as a Low-Cost Fluorescence Detector for Capillary Electrophoresis

10.26434/chemrxiv.12676073.v1

Posted

Jul 21, 2020

Christian Zwick, Max Sosa, Hans Renata

Concise Chemoenzymatic Total Synthesis of GE81112 B1 and Simplified Analogs Enable Elucidation of Its Key Pharmaco-phores

10.26434/chemrxiv.9684554.v2

Posted

Jul 21, 2020

Roberto A. Garza-Lopez, John J. Kozak, Harry B. Gray

Copper(II) Inhibition of the SARS-CoV-2 Main Protease

10.26434/chemrxiv.12673436.v1

Posted

Jul 21, 2020

Forcing or Forced Exertions in Amalgamation of Nanoparticles and Particles inside the Solution

Mubarak Ali, I-Nan Lin

10.26434/chemrxiv.9823625.v6

Posted

Jul 21, 2020

Felix Schäfers, Linda Quach, J. Luca Schwarz, Mar Saladrigas, Constantin G. Daniliuc, Frank Glorius

Direct Access to Mono-Protected Homoallylic 1,2-Diols via Dual Chromium/ Photoredox Catalysis

10.26434/chemrxiv.12670901.v2

Posted

Jul 21, 2020

Martin Schoen, Nicholas Randell, Oliver Calderon, Santiago Jimenez Villegas, Zachary Thomson, Roman Chernikov, Simon Trudel

Structural Evolution in Photodeposited Nickel (Oxy)hydroxide Oxygen Evolution Electrocatalysts

10.26434/chemrxiv.12678974.v1

Posted

Jul 21, 2020

Andrea Dorst, Inga S. Shchelik, Daniel Schäfle, Peter Sander, Karl Gademann

Synthesis and Biological Evaluation of Iodinated Fidaxomicin Antibiotics

10.26434/chemrxiv.12593489.v2

Posted

Jul 21, 2020

Kieran Orr, Sean M. Collins, Emily Reynolds, Frank Nightingale, Hanna Boström, Simon J. Cassidy, Daniel M. Dawson, Sharon Ashbrook, Oxana Magdysyuk, Paul A. Midgley, Andrew Goodwin, Hamish Yeung

Single-Step Synthesis and Interface Tuning of Core–shell Metal–organic Framework Nanoparticles

10.26434/chemrxiv.12672113.v1

Posted

Jul 21, 2020

Conformational Landscape Reduction of a Dynamic 29-Residue Peptide by a Perfluoroaromatic Small Molecule

ethan evans

10.26434/chemrxiv.12679226.v1

Posted

Jul 22, 2020

Jordi Keijzer, Bauke Albada

Site-Specific and Trigger-Activated Modification of Proteins by Means of Catalytic Hemin/G-quadruplex (hGQ) DNAzyme Nanostructures

10.26434/chemrxiv.12678290.v1

Posted

Jul 22, 2020

Ravindra P. Jumde, Melissa Guardigni, Robin M. Gierse, Alaa Alhayek, Di Zhu, Zhoor Hamed, Sandra Johannsen, Walid A. M. Elgaher, Jörg Haupenthal, Anna K.H. Hirsch

Hit-Optimization Using Target-Directed Dynamic Combinatorial Chemistry: Development of Inhibitors of the Anti-Infective Target 1-Deoxy-D-Xylulose-5-Phosphate Synthase

10.26434/chemrxiv.12681761.v1

Posted

Jul 22, 2020

Rosa Maria Badani Prado, Satish Mishra, Buckston Morgan, Rangana Wijayapala, Seyed Meysam Hashemnejad, Santanu Kundu

Achieving High-Speed Retraction in a Stretchable Hydrogel

10.26434/chemrxiv.12671102.v1

Posted

Jul 22, 2020

Robert Hoffman, Robert S. Kania, Mary A. Brothers, Jay F. Davies, Rose A. Ferre, Ketan S. Gajiwala, Mingying He, Robert Jeff Hogan, Kirk Kozminski, Lilian Y. Li, Jonathan W. Lockner, Jihong Lou, Michelle T. Marra, Lennert J. Mitchell J. Mitchell Jr, Brion W. Murray, James A. Nieman, Stephen Noell, Simon P. Planken, Thomas Rowe, Kevin Ryan, George J. Smith III, James E. Solowiej, Claire M. Steppan, Barbara Taggart

The Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19

10.26434/chemrxiv.12631496.v1

Posted

Jul 22, 2020

Peter Reinholdt, Frederik Kamper Jørgensen, Jacob Kongsted, Jógvan Magnus Haugaard Olsen

Polarizable Density Embedding for Large Biomolecular Systems

10.26434/chemrxiv.12067917.v2

Posted

Jul 22, 2020

Seyed Hamidreza Arabi, Behdad Aghelnejad, Jonas Volmer, Dariush Hinderberger

Hydrogels from a Protein in a Molten Globule-like State

10.26434/chemrxiv.12683459.v1

Posted

Jul 22, 2020

Mapping Mutations in Proteins of SARS CoV-2 Indian Isolates on to the Three-Dimensional Structures

Kunchur Guruprasad

10.26434/chemrxiv.12683771.v1

Posted

Jul 22, 2020

Chengxi Li, Alexander J. Callahan, Mark D. Simon, Kyle A. Totaro, Alexander J. Mijalis, Nina Hartrampf, Carly K. Schissel, Ming Zhou, Hong Zong, Gunnar J. Hanson, Andrei Loas, Nicola L. B. Pohl, Bradley L. Pentelute

Automated Fast-Flow Synthesis of Antisense Phosphorodiamidate Morpholino Oligomers

10.26434/chemrxiv.12685886.v1

Posted

Jul 22, 2020

Chemical Education

Alzbeta Tuerkova, Barbara Zdrazil

An Integrative Drug Repurposing Pipeline Using KNIME and Programmatic Data Access: A Case Study on COVID-19 Data

10.26434/chemrxiv.12678488.v1

Posted

Jul 22, 2020

Cathryn H.S. Driver, Thomas Ebenhan, Jan Rijn Zeevaart, Roger Hunter, Iqbal Parker, Zoltan Szucs

Towards the Development of a Targeted Albumin-Binding Radioligand for Theranostic Applications: Synthesis, Radiolabelling and Preliminary In Vivo Studies

10.26434/chemrxiv.12687920.v1

Posted

Jul 22, 2020

Luka Stojanovic, Milos Popovic, Nebojsa Tijanic, Goran Rakocevic, Marko Kalinic

Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning

10.26434/chemrxiv.12412694.v2

Posted

Jul 22, 2020

Bao-Xin Xue, Mario Barbatti, Pavlo O. Dral

Machine Learning for Absorption Cross Sections

10.26434/chemrxiv.12594191.v2

Posted

Jul 22, 2020

Bruno Boni Guidotti, Thiago Sabino da Silva, José Tiago Menezes Correia, Fernando Coelho

Combining Indolizines and Isatins via Brønsted-Acid Catalyzed Friedel-Crafts Alkylation in Water

10.26434/chemrxiv.12683831.v2

Posted

Jul 23, 2020

Phil Keenan, Alaric smith, Peter Slater

Synthesis and Characterization of Phosphate Doped BaPr1-y(Y/Yb/Tm)yO3-δ

10.26434/chemrxiv.12689444.v1

Posted

Jul 23, 2020

Omid Taheri Qazvini, Shane G. Telfer

Selective Capture of Carbon Dioxide from Hydrocarbons Using a Metal-Organic Framework: Relevance to the Purification of Natural Gas and Acetylene

10.26434/chemrxiv.9729665.v5

Posted

Jul 23, 2020

Krishna Sharma, Robert Cassell, HongYu Su, Arryn Blaine, Benjamin Cummins, Kendall Mores, David Johnson, Richard van Rijn, Ryan Altman

Modulating β Arrestin-2 Recruitment at the δ- and μ-Opioid Receptors

10.26434/chemrxiv.12685928.v1

Posted

Jul 23, 2020

Sasha Gazzari, Kerry Wrighton-Araneda, Diego Cortes-Arriagada

Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

10.26434/chemrxiv.12686012.v1

Posted

Jul 23, 2020

Victorien Delannée, Marc Nicklaus

ReactionCode: Format for Reaction Searching, Analysis, Classification, Transform, and Encoding/Decoding

10.26434/chemrxiv.12058971.v3

Posted

Jul 23, 2020

Thomas Blaschke, Ola Engkvist, Jürgen Bajorath, Hongming Chen

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

10.26434/chemrxiv.12693152.v1

Posted

Jul 23, 2020

Koen Vercruysse, Venise Govan, Stenesha Fortner

Kinetic Study of the Melanogenesis from Select Catecholamines in the Presence of L-Cysteine or Other Amino Acids

10.26434/chemrxiv.12678860.v1

Posted

Jul 23, 2020

Sebastian Loescher, Andreas Walther

Multivalency Pattern Recognition to Sort Colloidal Assemblies

10.26434/chemrxiv.12687887.v1

Posted

Jul 23, 2020

Fabian Wäldchen, Franziska Mohr, Andreas H. Wagner, Sven Heiles

Multifunctional Reactive MALDI Matrix Enabling High-Lateral Resolution Dual Polarity MSI and Lipid C=C Position-Resolved MS2I

10.26434/chemrxiv.12689816.v1

Posted

Jul 23, 2020

Avinash Vaidheeswaran, Cheng Li, Huda Ashfaq, Xiongjun Wu, Steven Rowan, William Rogers

Data from Experiments on Bubbling Fluidization of Group B Glass Particles

10.26434/chemrxiv.12690104.v1

Posted

Jul 23, 2020

Mariya Popova, Boris Ginsburg, Alexander Tropsha, Olexandr Isayev

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design

10.26434/chemrxiv.12691943.v1

Posted

Jul 23, 2020

Pengcheng Dong, Elizabeth A. Fisher, Maria-Victoria Meli, Simon Trudel

Tuning the Magnetism of Gold Nanoparticles by Changing the Thiol Coating

10.26434/chemrxiv.12693149.v1

Posted

Jul 23, 2020

Thomas Delouche, Antoine Vacher, Thierry Roisnel, Marie Cordier, Jean-Frederic Audibert, Boris Le Guennic, Fabien Miomandre, Denis Jacquemin, Muriel Hissler, Pierre-Antoine Bouit

Luminescent Molecular Switches Based on Dicationic P-Doped Polycyclic Aromatic Hydrocarbons

10.26434/chemrxiv.12696143.v1

Posted

Jul 23, 2020

Dharitri Rath, Bhushan Toley

Modelling-Guided Design of Paper Microfluidic Networks – A Case Study of Sequential Fluid Delivery

10.26434/chemrxiv.12696545.v1

Posted

Jul 23, 2020

Thiago José Pinheiro dos Santos, Frederico W. Tavares, Charlles Abreu

Fick Diffusion Coefficients via Molecular Dynamics: An Alternative Approach in the Fourier Domain

10.26434/chemrxiv.12693458.v1

Posted

Jul 24, 2020

Jéssica Alves Nogueira, Hamilton Varela

Direct Liquid Fuel Cells – The Influence of Temperature and Dynamic Instabilities

10.26434/chemrxiv.12696968.v1

Posted

Jul 24, 2020

Fabrizio Cleri, Marc F. Lensink, Ralf Blossey

DNA Aptamers Block the Receptor Binding Domain at the Spike Protein of SARS-CoV-2

10.26434/chemrxiv.12696173.v1

Posted

Jul 24, 2020

Chemical Education

William J. Howitz, Taylor A. Thane, Taylor Frey, Xinran S. Wang, Joe C. Gonzales, Chase A. Tretbar, Daniel D. Seith, Shannon S. Saluga, Simon Lam, Melanie M. Nguyen, Peter Tieu, Renee Link, Kimberly D. Edwards

Online in No Time: Design and Implementation of a Remote Learning First Quarter General Chemistry Laboratory and Second Quarter Organic Chemistry Laboratory

10.26434/chemrxiv.12605207.v2

Posted

Jul 24, 2020

Claire Valotteau, Sophie L. K. W. Roelants, Prabhu Dasaiyan, Susanne Zibek, Michael Günther, Wim Soetaert, Bernd Everaert, Claire-Marie Pradier, Florence Babonneau, Niki Baccile, Vincent Humblot

Antibacterial Properties of Glycosylated Surfaces: Variation of the Glucosidal Moiety and Fatty Acid Conformation of Grafted Microbial Glycolipids

10.26434/chemrxiv.12287576.v2

Posted

Jul 24, 2020

Dominique Sydow, Paula Schmiel, Jérémie Mortier, Andrea Volkamer

KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination

10.26434/chemrxiv.12696392.v1

Posted

Jul 24, 2020

Zi Cheng Wong, Liviu Ungur

Deriving the Vibronic Coupling Constants of the Cyclopentadienyl Radical with Density Functional Theory and G0W0

10.26434/chemrxiv.12703046.v1

Posted

Jul 24, 2020

Xia-Li Ding, Yuan-Qi Zhai, Tian Han, Wei-Peng Chen, You-Song Ding, Yan-Zhen Zheng

D4h Local Symmetric dysprosium(III) Single-Molecule Magnet with Energy Barrier Exceeding 2000 K

10.26434/chemrxiv.12696578.v1

Posted

Jul 24, 2020

Christoph Gorgulla, Krishna PadmanabhaDas, Kendra E. Leigh, Marco Cespugli, Patrick D. Fischer, Zi-Fu Wang, Guilhem Tesseyre, Shreya Pandita, Alec Shnapir, Anthony Calderaio, Colin Hutcheson, Minko Gechev, Alexander Rose, Noam Lewis, Erez Yaffe, Roni Luxenburg, Henry D. Herce, Vedat Durmaz, Thanos D. Halazonetis, Konstantin Fackeldey, Justin J. Patten, Alexander Chuprina, Igor Dziuba, Alla Plekhova, Yurii Moroz, Dmytro Radchenko, Olga Tarkhanova, Irina Yavnyuk, Christian C. Gruber, Ryan Yust, Dave Payne, Anders M. Näär, Mark N. Namchuk, Robert A. Davey, Gerhard Wagner, Jamie Kinney, Haribabu Arthanari

A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening

10.26434/chemrxiv.12682316.v1

Posted

Jul 24, 2020

Xiaoxuan Wang, Chunxuan Qi, Zhiyuan Fu, Haoke Zhang, Jianguo Wang, Hai-Tao Feng, Kai Wang, Bo Zou, Jacky W. Y. Lam, Ben Zhong Tang

A Synergy Between Push-Pull Electronic Effect and Twisted Conformation for High-Contrast Mechanochromic AIEgens

10.26434/chemrxiv.12703073.v1

Posted

Jul 24, 2020

Junjun Tan, Li Zhang, Ming-Chien Hsieh, Jay T. Goodwin, Martha A. Grover, David Lynn

Chemical Control of Peptide Material Phase Transitions

10.26434/chemrxiv.12698138.v1

Posted

Jul 24, 2020

Justin Shapiro, Savannah Post, William Wuest

Total Synthesis of the Reported Structure of Cahuitamycin A

10.26434/chemrxiv.12702137.v1

Posted

Jul 24, 2020

William Walker, Michael Sandoz, Samuel Roland, Tony Buster, John Newman, Derek Patton

Command-Destruct Thermosets via Photoinduced Thiol-Catalyzed ß-Scission of Acyclic Benzylidene Acetals

10.26434/chemrxiv.12678527.v1

Posted

Jul 24, 2020

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

Finding Potent Inhibitors Against SARS-CoV-2 Main Protease Through Virtual Screening, ADMET, and Molecular Dynamic Simulation Studies

10.26434/chemrxiv.12702215.v1

Posted

Jul 24, 2020

Waseem A. Hussain, Kyle Plunkett

Synthesis of Anthradithiophene Containing Conjugated Polymers via a Cross-coupling Strategy

10.26434/chemrxiv.12702485.v1

Posted

Jul 24, 2020

Vasileios Tzitzios, Vishnu Pillai, Christina Gioti, Marios Katsiotis, Thomas Karagiannis, Dimitrios Gournis, Michael A Karakassides, Saeed Alhassan

Ultra-Fine Ni2P Nanoparticles Decorated R-GO: Novel Phosphidation Approach and Dibenzothiophene Hydrodesulfurization

10.26434/chemrxiv.12706235.v1

Posted

Jul 24, 2020

Anton Ashuiev, Florian Allouche, Nino Wili, Keith Searles, Daniel Klose, Christophe Copéret, Gunnar Jeschke

Molecular and Supported Ti(III)–Alkyls: Efficient Ethylene Polymerization Driven by π-Character of Metal-Carbon Bonds and Back Donation from a Singly Occupied Molecular Orbital

10.26434/chemrxiv.12706574.v1

Posted

Jul 24, 2020

Hamish Yeung, Genki Yoshikawa, Kosuke Minami, Kota Shiba

Strain-Based Chemical Sensing Using Metal-Organic Framework Nanoparticles

10.26434/chemrxiv.12097683.v2

Posted

Jul 27, 2020

Uğur Bozkaya, Betül Ermiş

Linear-Scaling Systematic Molecular Fragmentation Approach for High-Level Coupled-Cluster Methods: Coupled-Cluster Meets Macromolecules

10.26434/chemrxiv.12702425.v2

Posted

Jul 27, 2020

Steven Maley, Doo-Hyun Kwon, Nick Rollins, Johnathan Stanley, Orson Sydora, Steven M. Bischof, Daniel Ess

Quantum-Mechanical Transition-State Model Combined with Machine Learning Provides Catalyst Design Features for Selective Cr Olefin Oligomerization

10.26434/chemrxiv.12578552.v1

Posted

Jul 27, 2020

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

Zhaoxi Sun

10.26434/chemrxiv.12047103.v2

Posted

Jul 27, 2020

Hao Wu, Jeffrey Ting, Boyuan Yu, Nicholas Jackson, Siqi Meng, Juan de Pablo, Matthew Tirrell

Spatiotemporal Formation Kinetics of Polyelectrolyte Complex Micelles with Millisecond Resolution

10.26434/chemrxiv.9876395.v2

Posted

Jul 27, 2020

Computational Study of the Stereoselectivity Profiles of the Diels-Alder Cycloaddition Reactions of Cyclopentadiene and Butadiene with Cyclopropenes

Veejendra Yadav

10.26434/chemrxiv.12086766.v2

Posted

Jul 27, 2020

Fang Liu, Chenru Duan, Heather Kulik

Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening

10.26434/chemrxiv.12685922.v2

Posted

Jul 27, 2020

Thomas Le Bihan, Cathryn H.S. Driver, Thomas Ebenhan, Nathalie Le Bris, Jan Rijn Zeevaart, Raphael Tripier

In Vivo Albumin-Binding of a C-Functionalized Cyclam Platform for 64Cu-PET/CT Imaging in Breast Cancer Model

10.26434/chemrxiv.12708608.v1

Posted

Jul 27, 2020

David French, Aundrea F. Bartley, Kavitha Abiraman, Micah Bagley, Benjamin Grant, Tucker M. McFarlane, Oleksandr Klep, Courtney Kucera, Mary K. Burdette, Lynn E. Dobrunz, Lori L. McMahon, Stephen H. Foulger, Gary M. Gray

Anthracene-Based Down-Converting Copolymers for Non-Invasive Optogenetic Techniques

10.26434/chemrxiv.12709598.v1

Posted

Jul 27, 2020

Sean A. Newmister, Kinshuk Raj Srivastava, Rosa V. Espinoza, Kersti Caddell Haatveit, Yogan Khatri, Rachel M. Martini, Marc Garcia-Borràs, Larissa M. Podust, Kendall N Houk, David H. Sherman

Molecular Basis of Iterative C–H Oxidation by TamI, a Multifunctional P450 Monooxygenase from the Tirandamycin Biosynthetic Pathway

10.26434/chemrxiv.12710159.v1

Posted

Jul 27, 2020

Colin R. Bridges, Andryj M. Borys, Vanessa Béland, Joshua R. Gaffen, Thomas Baumgartner

Phosphoryl- and Phosphonium-Bridged Viologens as Stable Two- and Three-Electron Acceptors for Organic Electrodes

10.26434/chemrxiv.12711770.v1

Posted

Jul 27, 2020

Lanlan Sun, Yu Wang, Chuanming Wang, Zaiku Xie, Naijia Guan, Landong Li

Water-Involved Methane Selective Catalytic Oxidation by Dioxygen over Copper-Zeolites

10.26434/chemrxiv.12715502.v1

Posted

Jul 27, 2020

Daniela Bittencourt, Paula F. Oliveira, Betulia M. Souto, Sonia Maria de Freitas, Valquiria Michalczechen-Lacerda, André M. Murad, Luciano Paulino Silva, Randolph V. Lewis, Elibio Rech

Synthetic Spider Silk Provides New Insights into the Mechanisms of Flagelliform Silk Fiber Assemble and Elastomeric Behavior

10.26434/chemrxiv.12720389.v1

Posted

Jul 27, 2020

Rajarshi Roy, Sayan Poddar, Parimal Kar

Conformational Preferences of Triantennary and Tetraantennary Hybrid N-Glycans in Solution: Insights from 20 μS Long Atomistic Molecular Dynamic Simulations

10.26434/chemrxiv.12720644.v1

Posted

Jul 27, 2020

Feroza Begum, UPASANA RAY

Repurposing Nonnucleoside Antivirals Against SARS-CoV2 NSP12 (RNA Dependent RNA Polymerase) and Identification of Domain Specific Interactions

10.26434/chemrxiv.12721634.v1

Posted

Jul 27, 2020

Akhil Jain, Gustavo Trindade, Jacqueline M. Hicks, Jordan C. Pott, Ruman Rahman, Richard Hague, David B. Amabilino, Lluïsa Pérez-García, Frankie Rawson

Modulating the Biological Function of Protein by Tailoring the Adsorption Orientation on Nanoparticles

10.26434/chemrxiv.12721490.v1

Posted

Jul 27, 2020

Jessica Burch, Alex L. Bagdasarian, Tanin Hooshmand, Hosea Nelson

Terpene Tail-to-Head Polycyclization Mediated by Small Molecule Catalysts: A Weakly-Coordinating Anion Approach

10.26434/chemrxiv.12719780.v2

Posted

Jul 28, 2020

Daniel G Trabada, Diego Soler-Polo, Jesus I. Mendieta-Moreno, José Ortega

Mulliken-Dipole Population Analysis

10.26434/chemrxiv.12722072.v1

Posted

Jul 28, 2020

COVID19 Approved Drug Repurposing: Pocket Similarity Approach

Mohamed Fadlalla

10.26434/chemrxiv.12722483.v1

Posted

Jul 28, 2020

Roman Sarott, Alexander E.G. Viray, Patrick Pfaff, Anastasiia Sadybekov, Gabriela Rajic, Vsevolod Katritch, Erick Carreira, James Frank

Optical Control of Cannabinoid Receptor 2–Mediated Ca2+ Release Enabled By Synthesis of Photoswitchable Probes

10.26434/chemrxiv.12722498.v1

Posted

Jul 28, 2020

Claudio Perego, Luca Pesce, Riccardo Capelli, Subi J. George, Giovanni M. Pavan

Multiscale Molecular Modelling of ATP-fueled Supramolecular Polymerisation and Depolymerisation

10.26434/chemrxiv.12722555.v1

Posted

Jul 28, 2020

Isaac Omari, Lars Yunker, Johanne Penafiel, Darlene Gitaari, Atzin San Roman, J Scott McIndoe

Dynamic Ion Speciation During Hydrolysis of Aryltrifluoroborates

10.26434/chemrxiv.12724724.v1

Posted

Jul 28, 2020

Robert Richter, Mohamed Ashraf M. Kamal, Mariel A. García-Rivera, Jerome Kaspar, Maximilian Junk, Walid A. M. Elgaher, Sanjay Kumar Srikakulam, Alexander Gress, Anja Beckmann, Alexander Grißmer, Carola Meier, Michael Vielhaber, Olga Kalinina, Anna K.H. Hirsch, Rolf W. Hartmann, Mark Brönstrup, Nicole Schneider-Daum, Claus-Michael Lehr

A Hydrogel-Based in Vitro Assay for the Fast Prediction of Antibiotic Accumulation in Gram-Negative Bacteria

10.26434/chemrxiv.12709751.v1

Posted

Jul 28, 2020

Ryan Ribson, Gyeongshin Choi, Ryan Hadt, Theodor Agapie

Controlling Singlet Fission with Coordination Chemistry-Induced Assembly of Dipyridyl Pyrrole Bipentacenes

10.26434/chemrxiv.12712106.v1

Posted

Jul 28, 2020

Hugo Souza, Antonio Chaves Neto, Francisco Sousa, Rodrigo Amorim, Alexandre Reily Rocha, Tarciso Andrade-Filho

Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

10.26434/chemrxiv.12720695.v1

Posted

Jul 28, 2020

A Visible and Near-Infrared Light Activatable Diazo-Coumarin Probe for Fluorogenic Protein Labeling in Living Cells

Sheng-Yao Dai, Dan Yang

10.26434/chemrxiv.12725666.v1

Posted

Jul 28, 2020

Vijayendran Gowri, Sachin Jalwal, Arif Hassan Dar, Arya Gopal, Azhagumuthu Muthukrishnan, Ashima Bajaj, Md. Ehesan Ali, Govindasamy Jayamurugan

A Subtle Change in Substituent Enabled Multi-Ways Fluoride Signals Including Paper-Strip Colorimetric Detection Using Urea Receptor Functionalized 1,1,4,4-Tetracyanobuta-1,3-Diene-Based Push-Pull Chromophore

10.26434/chemrxiv.12726734.v1

Posted

Jul 28, 2020

Juhi Srivastava, Anshu Gaur

Tight-Binding Investigation of Structural and Vibrational Properties of Graphene-Single Wall Carbon Nanotube Junctions

10.26434/chemrxiv.12726830.v1

Posted

Jul 28, 2020

Xiaoxiao Xiao, Shuai Li, Hua Geng, Yuai Duan, Guo Wang, Qian Peng, Zhigang Shuai, Hongbing Fu, Yi Liao

Thermally Activated Delayed Fluorescence from Locally Excited State: Theoretical Prediction and Experimental Validation

10.26434/chemrxiv.12727649.v1

Posted

Jul 29, 2020

Muhammad Roomi, Yaser Khan

Potential Compounds for the Inhibition of TMPRSS2

10.26434/chemrxiv.12727787.v1

Posted

Jul 29, 2020

Ayumu Karimata, Pradnya Patil, Robert R. Fayzullin, Eugene Khaskin, Sébastien Lapointe, Julia Khusnutdinova

Triboluminescence of a New Family of CuI-NHC Complexes in Crystalline Solid and in Amorphous Polymer Films

10.26434/chemrxiv.12727796.v1

Posted

Jul 29, 2020

Profiling Molecular Simulations of SARS-CoV-2 Main Protease (Mpro) Binding to Repurposed Drugs Using Neural Network Force Fields

Aayush Gupta

10.26434/chemrxiv.12376094.v3

Posted

Jul 29, 2020

Atanu Acharya, Rupesh Agarwal, Matthew Baker, Jerome Baudry, Debsindhu Bhowmik, Swen Boehm, Kendall Byler, Leighton Coates, Sam Yen-Chi Chen, Connor J. Cooper, Omar Demerdash, Isabella Daidone, John Eblen, Sally R. Ellingson, Stefano Forli, Jens Glaser, James C. Gumbart, John Gunnels, Oscar Hernandez, Stephan Irle, Jeffery Larkin, Travis J Lawrence, Scott LeGrand, Shih-Hsien Liu, Julie C. Mitchell, Gilchan Park, Jerry M. Parks, Anna Pavlova, Loukas Petridis, Duncan Poole, Line Pouchard, Arvind Ramanathan, David Rogers, Diogo Santos-Martins, Aaron Scheinberg, Ada Sedova, Shawn Shen, Jeremy C. Smith, Micholas Smith, Carlos Soto, Aristides Tsaris, Mathialakan Thavappiragasam, Andreas F. Tillack, Josh V Vermaas, Van Quan Vuong, Junqi Yin, Shinjae Yoo, Mai Zahran, Laura Zanetti-Polzi

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

10.26434/chemrxiv.12725465.v1

Posted

Jul 29, 2020

Ekadashi Pradhan, Tao Zeng

Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores

10.26434/chemrxiv.12728384.v1

Posted

Jul 29, 2020

Marcus N. Goh, Gaurav Bhattacharjee, Sonia E.K. Arumuganainar, Praveen Linga

Ultra-Rapid Uptake and Highly Stable Storage of Methane as Combustible Ice

10.26434/chemrxiv.12728459.v1

Posted

Jul 29, 2020

adekunle rowaiye, Olukemi Onuh, Joy Awulika Oladimeji-Salami, Doofan Bur, Moses Njoku, Nma Helen Ifedilichukwu,, Comfort Ojochenemi John, Olanike Binuyo, Faith Udo Pius

In Silico Identification of the Potential Natural Inhibitors of SARS-CoV-2 Guanine-N7 Methyltransferase.

10.26434/chemrxiv.12729044.v1

Posted

Jul 29, 2020

Harry W. T. Morgan, Harry J. Stroud, Neil Allan

Improving Hydride Conductivity in Layered Perovskites via Crystal Engineering

10.26434/chemrxiv.12730553.v1

Posted

Jul 29, 2020

Casey M. Platnich, Jachym Slaby, David O'Connell, Simon Trudel

Simple Solvothermal Approach to Highly Nanostructured Hematite Thin Films

10.26434/chemrxiv.12730787.v1

Posted

Jul 29, 2020

Lin Lei, Arielle R. Gamboa, Christianna Kutznetsova, Sunshine Littlecreek, Jingren Wang, Qingze Zou, Jeffrey Zahn, Jonathan Singer

Self-Limiting Electrospray Deposition on Polymer Templates

10.26434/chemrxiv.12730793.v1

Posted

Jul 29, 2020

Erik Wu, Swastika Banerjee, HANMEI TANG, Peter M. Richardson, Jean-Marie Doux, Ji Qi, Zhuoying Zhu, Antonin Grenier, Yixuan Li, Enyue Zhao, Grayson Deysher, Han Nguyen, Ryan Stephens, Guy Verbist, Karena W. Chapman, Raphaële J. Clément, Abhik Banerjee, Ying Shirley Meng, Shyue Ping Ong

A Stable Cathode-Solid Electrolyte Composite for Long-Cycle-Life, High Voltage Solid-State Sodium-ion Batteries

10.26434/chemrxiv.12730964.v1

Posted

Jul 29, 2020

YU SHI, Carrie C. Doyle, Thomas L. Beck

Water Dipole and Quadrupole Moment Contributions to the Ion Hydration Free Energy by the Deep Neural Network Trained with Ab Initio Molecular Dynamics Data

10.26434/chemrxiv.12731126.v1

Posted

Jul 29, 2020

Nami Matsubara, Titus Masese, Emmanuelle Suard, Ola Kenji Forslund, Elisabetta Nocerino, rasmus palm, Zurab Guguchia, Daniel Andreica, Alexandra Hardut, Motoyuki Ishikado, Konstantinos Papadopoulos, Yasmine Sassa, Martin Månsson

Cation Distributions and Magnetic Properties of Ferrispinel MgFeMnO4

10.26434/chemrxiv.12727982.v1

Posted

Jul 29, 2020

Elena Gabirondo, Beatriz Melendez-Rodriguez, Carmen Arnal, Jose M. Lagaron, Antxon Martínez de Ilarduya, Haritz Sardon, Sergio Torres Giner

Organocatalyzed Closed-Loop Chemical Recycling of Thermo-Compressed Food Packaging Films of Poly(ethylene furanoate)

10.26434/chemrxiv.12727388.v1

Posted

Jul 29, 2020

Benjamin Reant, Victoria E. J. Berryman, John A. Seed, Annabel Basford, Alasdair Formanuik, Ashley J. Wooles, Nikolas Kaltsoyannis, Stephen T. Liddle, David Mills

Polarised Covalent Thorium(IV)- and Uranium(IV)-Silicon Bonds

10.26434/chemrxiv.12732137.v1

Posted

Jul 29, 2020

Haytham Hussein, Houari Amari, Ben Breeze, Richard Beanland, Julie Macpherson

Controlling Pd Morphology in Electrodeposition from Nanoparticles to Dendrites via the use of Mixed Solvents

10.26434/chemrxiv.12732293.v1

Posted

Jul 29, 2020

Sevan D. Houston, Lachlan Sharp-Bucknall, Mohammad Albayer, Jason Dutton, Tania _

PhI(OTf)2 Does Not Exist (Yet)

10.26434/chemrxiv.12645710.v1

Posted

Jul 29, 2020

Wenxin Hu, Pengfei Li, Jia-Ning Wang, Yuanfei Xue, Yan Mo, Jun Zheng, Xiaoliang Pan, Yihan Shao, Ye Mei

Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

10.26434/chemrxiv.12675428.v1

Posted

Jul 29, 2020

Djamel Atia, Ammar Zobeidi, Abasse Kamarchou, Salem Atia

Physicochemical Characterization of Local Clay from El-Oued Region, Southeastern of Algeria

10.26434/chemrxiv.12681158.v1

Posted

Jul 29, 2020

Xiao-Bing Lan, Zongren Ye, Weikang Li, Jiahao Liu, Ming Huang, Yan Liu, Zhuofeng Ke

Tungsten-Catalyzed Direct N-Alkylation of Amines with Alcohols

10.26434/chemrxiv.12732047.v1

Posted

Jul 30, 2020

Nicholas Jose, mikhail Kovalev, Eric Bradford, Artur Schweidtmann, Hua Chun Zeng, Alexei Lapkin

Pushing Nanomaterials past the Kilogram Scale—a Targeted Approach Integrating Scalable Microreactors, Machine Learning and High-Throughput Analysis

10.26434/chemrxiv.12732914.v1

Posted

Jul 30, 2020

Alain Ngandjong, Teo Lombardo, Emiliano Primo, Mehdi Chouchane, Abbos Shodiev, Oier Arcelus, Alejandro A. Franco

Investigating Electrode Calendering and its Impact on Electrochemical Performance by Means of a New Discrete Element Method Model: Towards a Digital Twin of Li-Ion Battery Manufacturing

10.26434/chemrxiv.12733064.v1

Posted

Jul 30, 2020

Hayden Sharma, Katrina Mennie, Eugene Kwan, Eric Jacobsen

Enantioselective Aryl-Iodide-Catalyzed Wagner–Meerwein Rearrangements

10.26434/chemrxiv.12733592.v1

Posted

Jul 30, 2020

A Computational Study of the Relative Aromaticity of Pyrrole, Furan, Thiophene and Selenophene, and Their Diels-Alder Stereoselectivity

Veejendra Yadav

10.26434/chemrxiv.12734039.v1

Posted

Jul 30, 2020

Tatsiana Dalidovich, Kamini A. Mishra, Tatsiana Shalima, Marina Kudrjašova, Dzmitry Kananovich, Riina Aav

Rapid Mechanochemical Synthesis of Amides with Uronium-Based Coupling Reagents, a Method for Hexa-amidation of Biotin[6]uril

10.26434/chemrxiv.12735377.v1

Posted

Jul 30, 2020

Taylor C. Stimpson, Devan L. Wagner, Emily D. Cranston, Jose Moran-Mirabal

Image Analysis of Structured Surfaces for Quantitative Topographical Characterization

10.26434/chemrxiv.12736289.v1

Posted

Jul 30, 2020

Angelo Frei, A. Paden King, Gabrielle J. Lowe, Amy K. Cain, Francesca L. Short, Hue Dinh, Alysha Elliott, Johannes Zuegg, Justin J. Wilson, Mark Blaskovich

Non-toxic Cobalt(III) Schiff Base Complexes with Broad Spectrum Antifungal Activity

10.26434/chemrxiv.12736505.v1

Posted

Jul 30, 2020

Green Ahn, Steven Banik, Caitlyn L. Miller, Nicholas Riley, Jennifer R. Cochran, Carolyn Bertozzi

Lysosome Targeting Chimeras (LYTACs) That Engage a Liver-Specific Asialoglycoprotein Receptor for Targeted Protein Degradation

10.26434/chemrxiv.12736778.v1

Posted

Jul 30, 2020

Godwill Mbiti Kanyolo, Titus Masese

An Idealised Approach of Geometry and Topology to the Diffusion of Cations in Honeycomb Layered Oxide Frameworks

10.26434/chemrxiv.11961123.v4

Posted

Jul 31, 2020

Abhisek Mishra, Sobha Chandra Rath, Iswar Baitharu, Bhawani Prasad Bag

Millet Derived Flavonoids as Potential SARS-CoV-2 Main Protease Inhibitors: A Computational Approach

10.26434/chemrxiv.12733622.v2

Posted

Jul 31, 2020

Brenda Vargas, Diana T. Reyes-Castillo, Eduardo Coutino-Gonzalez, Citlali Sánchez-Aké, Carlos Ramos, Ciro Falcony, Diego Solis-Ibarra

Enhanced Luminescence and Mechanistic Studies on Mn-doped Double Layered Perovskite Phosphors: Cs4Mn1−xCdxBi2Cl12

10.26434/chemrxiv.12735584.v1

Posted

Jul 31, 2020

Haixiang Liu, Haotian Bai, Neng Yan, Tin-Yan Wong, Dongfeng Dang, Jen-Shyang Ni, Ryan Tsz Kin Kwok, Wen-Xiong Wang, Ben Zhong Tang

Boosting Algal Bloom by Five-Fold with AIEgens: Towards the Development of Biofactory

10.26434/chemrxiv.12739241.v1

Posted

Jul 31, 2020

N.P. van Leest, J.I. van der Vlugt, Bas de Bruin

Catalytic Chemoselective Sulfimidation with an Electrophilic [CoIII(TAML)]-Nitrene Radical Complex

10.26434/chemrxiv.12739571.v1

Posted

Jul 31, 2020

Andrew Eisterhold, Steffen Otterbach, Stefan Bräse, Patrick Weis, Xiqu Wang, Ksenia V. Kutonova, Ognjen Miljanic

Expanded Cyclotetrabenzoins

10.26434/chemrxiv.12739655.v1

Posted

Jul 31, 2020

Nayyereh hatefi, William Smith

Ideal–Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon Capture Applications

10.26434/chemrxiv.12743552.v1

Posted

Jul 31, 2020

Bernardo Patella, Benjamin O'sullivan, Robert Daly, Pierre Lovera, Rosslinda Inguanta, Alan O'Riordan

Simultaneous Detection of Copper, Lead and Mercury in River Water with In-Situ pH Control Using Electrochemical Stripping Techniques

10.26434/chemrxiv.12743699.v1

Posted

Jul 31, 2020

Ian Seymour, Benjamin O'sullivan, Pierre Lovera, Alan O'Riordan, James Rohan

Elimination of Oxygen Interference in the Electrochemical Detection of Monochloramine, Using In-Situ pH Control at Interdigitated Electrodes

10.26434/chemrxiv.12743720.v1

Posted

Jul 31, 2020

Diletta Morelli Venturi, Filippo Campana, Fabio Marmottini, Ferdinando Costantino, Luigi Vaccaro

Extensive Screening of Green Solvents for Safe and Sustainable UiO-66 Synthesis

10.26434/chemrxiv.12745097.v1

Posted

Jul 31, 2020

Umit Ucak, Taek Kang, Junsu Ko, Juyong Lee

Substructure-based Neural Machine Translation for Retrosynthetic Prediction