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Catalysis

Working Paper

Iodolopyrazolium Salts – Synthesis, Derivatizations and Applications

Andreas Boelke, Thomas Kuczmera, Lucien Caspers, Enno Lork, Boris Nachtsheim

Posted

Aug 03, 2020

10.26434/chemrxiv.12746204.v1

Materials Science

Working Paper

A Direct Comparison of Three Buckling-Based Methods to Measure the Elastic Modulus of Nanobiocomposite Thin Films

Taylor C. Stimpson, Daniel A. Osorio, Emily D. Cranston, Jose Moran-Mirabal

Posted

Aug 03, 2020

10.26434/chemrxiv.12746579.v1

Theoretical and Computational Chemistry

Working Paper

Self-Organization of Alpha Helical Proteins in Bioinspired Membranes and Vesicles

Akash Banerjee, Zachary Finkel, Meenakshi Dutt

Posted

Aug 03, 2020

10.26434/chemrxiv.12746609.v1

Theoretical and Computational Chemistry

Working Paper

Structure-Based Screening of Potential Triterpenoids for Anti-Viral Activity Against SARS-CoV-2 and Related Coronaviruses

Vijaya sundar Jeyaraj, Thiagarayaselvam Aarthy

Posted

Aug 03, 2020

10.26434/chemrxiv.12746558.v1

Catalysis

Working Paper

Hybrid Chemo-Biocatalysts Prepared in One Step from Zeolite Nanocrystals and Enzyme-Polyelectrolyte Complexes

Margot Van der Verren, Valentin Smeets, Aurélien vander Straeten, Christine C. Dupont-Gillain, Damien Debecker

Posted

Aug 03, 2020

10.26434/chemrxiv.12746729.v1

Biological and Medicinal Chemistry

Working Paper

Impact of Conformations and Size on the Antileishmanial Activity of New Quinazoline Derivatives

Cesar Mendoza-Martinez, Alejandro Rodriguez-Lezama, Norma Galindo-Sevilla, Fernando Cortés-Guzmán, Jessica Hernandez-Pineda, Abril Nieto-Lara, Francisco Hernandez-Luis

Posted

Aug 03, 2020

10.26434/chemrxiv.12746915.v1

Analytical Chemistry

Working Paper

Asymmetric Flow Field-Flow Fractionation (AF4) with Fluorescence Detection for Direct, Real-Time, Size-Resolved Measurements of Drug Release from Polymeric Nanoparticles

Sheyda Shakiba, Carlos E. Astete, Rafael Cueto, Debora F. Rodrigues, Cristina M. Sabliov, Stacey M. Louie

Posted

Aug 03, 2020

10.26434/chemrxiv.12746939.v1

Polymer Science

Working Paper

A Recommender System for Inverse Design of Polycarbonates and Polyesters

Nathaniel Park, Dmitry Yu. Zubarev, James L. Hedrick, Vivien Kiyek, Christiaan Corbet, Simon Lottier

Posted

Aug 03, 2020

10.26434/chemrxiv.12679031.v2

Theoretical and Computational Chemistry

Working Paper

A Comperehensive Drug Repurposing Study for Covid19 Treatment: Novel Putative DHODH Inhibitors Show Association to Serotonin-Dopamine Receptors

Burak Berber, Osman Doluca

Posted

Aug 03, 2020

10.26434/chemrxiv.12751100.v1

Inorganic Chemistry

Working Paper

H2 Evolution from H2O via O–H Oxidative Addition Across a 9,10-Diboraanthracene

Jordan W. Taylor, William Harman

Posted

Aug 03, 2020

10.26434/chemrxiv.12751154.v1

Theoretical and Computational Chemistry

Working Paper

A Theoretical Model to Study the Interaction Between Boronic Acids and Insulin

Durgesh Kumar, Kamlesh Kumari, PRASHANT SINGH

Posted

Aug 03, 2020

10.26434/chemrxiv.12751535.v1

Catalysis

Working Paper

Vacancy Engineered Polymeric Carbon Nitride Nanosheets for Enhanced Photoredox Catalytic Efficiency

Qiong Liu, Wengang Xu, Hui Cao, Jing Li, Qi Zhou, Weijian Tao, Haiming Zhu, Xingzhong Cao, Linxin Zhong, Jiong Lu, Xinwen Peng, Jie Wu

Posted

Aug 04, 2020

10.26434/chemrxiv.12752006.v1

Earth, Space, and Environmental Chemistry

Working Paper

Congener-Specific Partition Properties of Chlorinated Paraffins Evaluated with COSMOtherm and Gas Chromatographic Retention Indices

Jort Hammer, Hidenori Matsukami, Satoshi Endo

Posted

Aug 04, 2020

10.26434/chemrxiv.12752312.v1

Biological and Medicinal Chemistry

Working Paper

Discovery of Natural Phenol Catechin as a Multitargeted Agent Against SARS-CoV-2 For the Plausible Therapy of COVID-19

Chandra Bhushan Mishra, Preeti Pandey, Ravi Datta Sharma, Raj Kumar Mongre, Andrew M Lynn, Rajendra Prasad, Raok Jeon, Amresh Prakash

Posted

Aug 04, 2020

10.26434/chemrxiv.12752402.v1

Biological and Medicinal Chemistry

Working Paper

Genomic and Molecular Maps of Stemness and Malignant Regulatory Signatures

Gennadi Glinsky

Posted

Aug 04, 2020

10.26434/chemrxiv.12752522.v1

Organic Chemistry

Working Paper

Structural Determination of an Orphan Natural Product Using Microcrystal Electron Diffraction and Genome Mining

Lee Joon Kim, Masao Ohashi, Dan Tan, Matthew Asay, Duilio Cascio, Jose Rodriguez, Yi Tang, Hosea Nelson

Posted

Aug 04, 2020

10.26434/chemrxiv.12752459.v1

Theoretical and Computational Chemistry

Working Paper

Machine Learning in Prediction of Intrinsic Aqueous Solubility of Drug-like Compounds: Generalization, Complexity or Predictive Ability?

Mario Lovric, Kristina Pavlović, Petar Žuvela, Adrian Spataru, Bono Lučić, Roman Kern, Richard Ming Wah Wong

Posted

Aug 04, 2020

10.26434/chemrxiv.12746948.v1

Organic Chemistry

Working Paper

Bifunctional Small Molecules That Mediate the Degradation of Extracellular Proteins

David Caianiello, Mengwen Zhang, Jason Ray, Jake Swartzel, Emily Branham, Egor Chirkin, Venkata Sabbasani, Angela Gong, David Mcdonald, Viswanathan Muthusamy, David Spiegel

Posted

Aug 04, 2020

10.26434/chemrxiv.12732689.v2

Analytical Chemistry

Working Paper

Analytical Validation of an ATR-FTIR Based Method for Quantifying the Amount of Polysorbate 80 Adsorbed on the PLGA Nanoparticles

Nabodita Sinha, Abhayraj Shrikrishna Joshi, Ashwani Thakur

Posted

Aug 04, 2020

10.26434/chemrxiv.12746561.v1

Biological and Medicinal Chemistry

Working Paper

In Silico Study on Spice-Derived Antiviral Phytochemicals Against SARS-CoV-2 TMPRSS2 Target

Pradeep Kumar Yadav, Amit Jaiswal, Rajiv Kumar Singh

Posted

Aug 04, 2020

10.26434/chemrxiv.12753539.v1

Catalysis

Working Paper

Aqueous CO2 Reduction by a Re(bipyridine)-Polypyrrole Film Deposited on Colloid-Imprinted Carbon.

Janina Willkomm, Sara Bouzidi, Erwan Bertin, Viola I. Birss, Warren Piers

Posted

Aug 04, 2020

10.26434/chemrxiv.12756086.v1

Organic Chemistry

Working Paper

Total Synthesis of Putative Structure of Asperipin-2a and Stereochemical Reassignment

SADEGH SHABANIBALAJADEH, JONATHAN WHITE, Craig Hutton

Posted

Aug 04, 2020

10.26434/chemrxiv.12756395.v1

Biological and Medicinal Chemistry

Working Paper

Triptolide Self-Assembling Nanoparticles Engineering with Modified Erythrocyte Membranes for Targeting and Remodeling Inflammatory Microenvironment in Arthritis

Jing Li, Sanpeng Li, Chunbin Li, Hongfeng Li, Chuangjun Liu, qi zhao, Pengfei Zhang, Ping Gong, Lintao Cai

Posted

Aug 04, 2020

10.26434/chemrxiv.11894904.v2

Materials Science

Working Paper

NIR-active Nanoterminator with Mature Dendritic Cell Acitivities for Immuno-Priming Mild Photothermal Cancer Therapy

zhihong sun, Guanjun Deng, Xinghua Peng, Xiuli Xu, Lanlan Liu, Zhen Xu, Yifan Ma, Pengfei Zhang, Ping Gong, Lintao Cai

Posted

Aug 04, 2020

10.26434/chemrxiv.12546698.v2

Physical Chemistry

Working Paper

Amphiphilic Ionic Liquid Induced Fusion of Phospholipid Liposomes

Sandeep Kumar, Navleen Kaur, Venus Singh Mithu

Posted

Aug 04, 2020

10.26434/chemrxiv.12752408.v1

Polymer Science

Working Paper

Towards Automated Monomer Synthesis: A Streamlined Approach for the Synthesis of Cyclic Carbonates

Eddy Wei Ping Tan, James L. Hedrick, Pedro Luis Arrechea, Tim Erdmann, Vivien Kiyek, Simon Lottier, Yi Yan Yang, Nathaniel Park

Posted

Aug 04, 2020

10.26434/chemrxiv.12753695.v1

Biological and Medicinal Chemistry

Working Paper

A Silicon-Rhodamine Chemical-Genetic Hybrid for Far Red Voltage Imaging from Defined Neurons in Brain Slice

Gloria Ortiz, Pei Liu, Parker Deal, Ashley Nensel, Kayli Martinez, Kiarash Shamardani, Hillel Adesnik, Evan Miller

Posted

Aug 05, 2020

10.26434/chemrxiv.12760166.v1

Inorganic Chemistry

Working Paper

Protein-Bound Calcium Phosphate in Uremic Rat Serum: A Quantitative Study

Hong-Xing Fan, Bao-Di Gou, Yu-Xi Gao, Gang Wu, Shu-Hu Liu, Fan Li, Tian-Lan Zhang

Posted

Aug 05, 2020

10.26434/chemrxiv.12271655.v2

Polymer Science

Working Paper

Bioinspired Thermo-Responsive Xyloglucan-Cellulose Nanocrystal Hydrogels

Malika Talantikite, Taylor C. Stimpson, Antoine Gourlay, Sophie Le-Gall, Céline Moreau, Emily D. Cranston, Jose Moran-Mirabal, Bernard Cathala

Posted

Aug 05, 2020

10.26434/chemrxiv.12759449.v1

Organic Chemistry

Working Paper

Machine Learning Meets Mechanistic Modelling for Accurate Prediction of Experimental Activation Energies

Kjell Jorner, Tore Brinck, Per-Ola Norrby, David Buttar

Posted

Aug 05, 2020

10.26434/chemrxiv.12758498.v1

Organic Chemistry

Working Paper

Monomeric and Dimeric Bromophenols from the Red Alga Ceramium Sp. with Antioxidant and Anti-Inflammatory Activities

Yi Zhang, Evgenia Glukhov, Haobin Yu, Lena Gerwick, Pieter Dorrestein, William Gerwick

Posted

Aug 05, 2020

10.26434/chemrxiv.12760352.v1

Inorganic Chemistry

Working Paper

Room Temperature Alkali Metal Reduction of Carbon Dioxide

Lucas A. Freeman, Akachukwu D. Obi, Haleigh R. Machost, Andrew Molino, Asa W. Nichols, Diane A. Dickie, David J. D. Wilson, Charles Machan, Robert Gilliard

Posted

Aug 05, 2020

10.26434/chemrxiv.12665336.v2

Theoretical and Computational Chemistry

Working Paper

Vapour Pressure Isotope Eﬀect on Evaporation from Pure Organic Phases - a PIMD Approach

Luis Vasquez, Agnieszka Dybala-Defratyka

Posted

Aug 05, 2020

10.26434/chemrxiv.12003186.v2

Biological and Medicinal Chemistry

Working Paper

In Silico Docking Analysis Revealed the Potential of Phytochemicals Present in Phyllanthus Amarus and Andrographis Paniculata, Used in Ayurveda Medicine in Inhibiting SARS-CoV-2

Shridhar Hiremath, Vinay Kumar H D, Nandan M, Mantesh M, Shankarappa K S, Venkataravanappa V, Jahir Basha C R, C N Lakshminarayana Reddy

Posted

Aug 05, 2020

10.26434/chemrxiv.12751361.v1

Organic Chemistry

Working Paper

Chemoselective α-Sulfidation of Amides Using Sulfoxide Reagents

Mario Leypold, Kyan A. D’Angelo, Mohammad Movassaghi

Posted

Aug 05, 2020

10.26434/chemrxiv.12755879.v1

Catalysis

Working Paper

Hydrodechlorination of Dichloromethane by a Metal-Free Triazole-Porphyrin Electrocatalyst: Demonstration of Main-Group Element Electrocatalysis

Caroline Williams, Amir Lashgari, Marcus Ang, Pranita Dhungana, Jianbing Jiang

Posted

Aug 05, 2020

10.26434/chemrxiv.12762266.v1

Materials Science

Working Paper

Rapid, Ambient Temperature Synthesis of Imine Covalent Organic Frameworks Catalyzed by Transition Metal Nitrates

Dongyang Zhu, Zhuqing Zhang, Muhammad M. Rahman, Yilin Li, Morgan Barnes, Safiya Khalil, Pulickel M. Ajayan, Rafael Verduzco

Posted

Aug 05, 2020

10.26434/chemrxiv.12762314.v1

Catalysis

Working Paper

Biocatalytic Ketone Reductions Using Biobeads

Jia Shen Chew, Ken Chi Lik Lee, THI THANH NHA HO

Posted

Aug 05, 2020

10.26434/chemrxiv.12722030.v1

Biological and Medicinal Chemistry

Working Paper

A Steady-State Algebraic Model for the Time Course of Covalent Enzyme Inhibition

Petr Kuzmic

Posted

Aug 06, 2020

10.26434/chemrxiv.12445394.v3

Biological and Medicinal Chemistry

Working Paper

Deciding Between One-Step and Two-Step Irreversible Inhibition Mechanisms on the Basis of “Kobs” Data: A Statistical Approach

Petr Kuzmic

Posted

Aug 06, 2020

10.26434/chemrxiv.12407105.v2

Physical Chemistry

Working Paper

Ion-Specific Clustering of Metal-Amphiphile Complexes in Rare Earth Separations

Srikanth Nayak, Kaitlin Lovering, Ahmet Uysal

Posted

Aug 06, 2020

10.26434/chemrxiv.11938182.v3

Organometallic Chemistry

Working Paper

A C^N Cycloplatinated(II) Fluorido Complex: Photophysical Studies and Csp3‒F Bond Formation

Jiyun Hu, Mahshid Nikravesh, Hamid R. Shahsavari, Reza Babadi Aghakhanpour, Arnold L. Rheingold, Mia Alshami, Yoshie Sakamaki, Hassan Beyzavi

Posted

Aug 06, 2020

10.26434/chemrxiv.12756227.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Effectiveness of Colloidal Gas Aphron Fluids Formulated with a Biosurfactant Enhanced by Silica Nanoparticles

Amir Tabzar, Ali Sadatshojaie, David A. Wood

Posted

Aug 06, 2020

10.26434/chemrxiv.12764708.v1

Biological and Medicinal Chemistry

Working Paper

Role of Thr199 Residue in Human β-Carbonic Anhydrase-II pH-Dependent Activity Elucidated by Microsecond Simulation Analysis

Pulala Raghuveer Yadav, Hussain Syed, Pavan Kumar Pindi

Posted

Aug 06, 2020

10.26434/chemrxiv.12765956.v1

Biological and Medicinal Chemistry

Working Paper

Prediction of Single Point Mutations in Ganglioside-Binding Domain of SARS-CoV-2 S and Their Effects on Binding of 9-O-Acetylated Sialic Acid and Hidroxychloroquine

Petar M. Mitrasinovic

Posted

Aug 06, 2020

10.26434/chemrxiv.12765953.v1

Organic Chemistry

Working Paper

Synthesis and Characterization of Fluorescent Probes for the Development of a Ceramide Synthase FRET-Based Assay

Eduardo Izquierdo, Mireia Casasampere, Gemma Fabriàs, José Luis Abad, Josefina Casas, Antonio Delgado

Posted

Aug 06, 2020

10.26434/chemrxiv.12764153.v1

Physical Chemistry

Working Paper

Elucidating the Structural Evolution of a Highy Porous Responsive Metal-Organic Framework (DUT-49(M)) upon Guests Desorption by Time-Resolved In-Situ Powder X-Ray Diffraction

Bikash Garai, Volodymyr Bon, Francesco Walenszus, Azat Khadiev, Dmitri Novikov, Stefan Kaskel

Posted

Aug 06, 2020

10.26434/chemrxiv.12753593.v2

Physical Chemistry

Working Paper

Reversible Switching Between Positive and Negative Thermal Expansion in a Metal-Organic Framework DUT-49

Bikash Garai, Volodymyr Bon, Anastasia A. Efimova, Martin Gerlach, Irena Senkovska, Stefan Kaskel

Posted

Aug 06, 2020

10.26434/chemrxiv.12707957.v2

Analytical Chemistry

Working Paper

Results of the IEA Bioenergy Round Robin on the Analysis of Heteroatoms in Biomass Liquefaction Oils

Philip Bulsink, Ferran de Miguel Mercader, Linda Sandström, Bert van de Beld, Fernando Preto, Alan Zacher, Anja Oasmaa, Nicolaus Dahmen, Axel Funke, Benjamin Bronson

Posted

Aug 06, 2020

10.26434/chemrxiv.12549923.v2

Biological and Medicinal Chemistry

Working Paper

Synthesis of Phosphorodiamidate Morpholino Oligonucleotides Using Trityl and Fmoc Chemistry-A New Method Amenable to Automated Synthesizer

Ujjwal Ghosh, Jayanta Kundu, Atanu Ghosh, Arnab Das, Dhriti Nagar, Aurnab Ghose, SURAJIT SINHA

Posted

Aug 06, 2020

10.26434/chemrxiv.12765563.v1

Organic Chemistry

Working Paper

Iridium-Catalyzed Asymmetric α-Allylic Alkylation of Amides using Vinyl Azide as Amide Enolate Surrogate

Aditya Chakrabarty, Santanu Mukherjee

Posted

Aug 06, 2020

10.26434/chemrxiv.12765770.v1

Catalysis

Working Paper

Tuning Rh(II)-Catalyzed Cyclopropanation with Tethered Thioether Ligands

Derek Cressy, Cristian Zavala, Anthony Abshire, William Sheffield, Ampofo Darko

Posted

Aug 06, 2020

10.26434/chemrxiv.12768317.v1

Organometallic Chemistry

Working Paper

Direct β- and γ-C(sp3)–H Alkynylation of Free Carboxylic Acids

Francesca Ghiringhelli, Manuel van Gemmeren

Posted

Aug 07, 2020

10.26434/chemrxiv.12770468.v1

Analytical Chemistry

Working Paper

High Concentrations of Unidentified Extractable Organofluorine observed in Blubber from a Greenland Killer Whale (Orcinus orca)

Lara Schultes, Carmen van Noordenburg, Kyra Spaan, Merle Plassmann, Malene Simon, Anna Roos, Jonathan Benskin

Posted

Aug 07, 2020

10.26434/chemrxiv.12769880.v1

Polymer Science

Working Paper

Spin Diffusion Transfer Difference (SDTD) NMR: An Advanced Method for the Characterisation of Water Structuration Within Particle Networks

Valeria Gabrielli, Agne Kuraite, Marcelo Alves da Silva, Karen J. Edler, Jesús Angulo, Ridvan Nepravishta, Juan C. Muñoz-García, Yaroslav Khimyak

Posted

Aug 07, 2020

10.26434/chemrxiv.12770813.v1

Biological and Medicinal Chemistry

Working Paper

Diselenide Crosslinks for Enhanced and Simplified Oxidative Protein Folding

Reem Mousa, Taghreed Hidmi, Sergei Pomyalov, Shifra Lansky, Lareen Khouri, Deborah E. Shalev, Gil Shoham, Norman Metanis

Posted

Aug 07, 2020

10.26434/chemrxiv.12770702.v1

Biological and Medicinal Chemistry

Working Paper

A Rational Design of a Multi-Epitope Vaccine Against SARS-CoV-2 Which Accounts for the Glycan Shield of the Spike Glycoprotein

William R. Martin, Feixiong Cheng

Posted

Aug 07, 2020

10.26434/chemrxiv.12770225.v1

Organic Chemistry

Working Paper

Reinforcing the Supply Chain of COVID-19 Therapeutics with Expert-Coded Retrosynthetic Software

Yingfu Lin, Zirong Zhang, Babak Mahjour, Di Wang, Rui Zhang, Eunjae Shim, Andrew McGrath, Yuning Shen, Nadia Brugger, Rachel Turnbull, Shashi Jasty, Sarah Trice, Tim Cernak

Posted

Aug 07, 2020

10.26434/chemrxiv.12765410.v1

Physical Chemistry

Working Paper

The Lipid-Chaperon Hypothesis: A Common Molecular Mechanism of Membrane Disruption by Intrinsically Disordered Proteins

Michele F. M. Sciacca, Fabio Lolicato, Carmelo Tempra, Federica Scollo, Bikash R. Sahoo, Matthew D. Watson, Sara García-Viñuales, Danilo Milardi, Antonio Raudino, Jennifer C. Lee, Ayyalusamy Ramamoorthy, Carmelo La Rosa

Posted

Aug 07, 2020

10.26434/chemrxiv.12770504.v1

Physical Chemistry

Working Paper

Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization

Anja Haags, Alexander Reichmann, Qitang Fan, Larissa Egger, Hans Kirschner, Tim Naumann, Simon Werner, Tobias Vollgraff, Jörg Sundermeyer, Lukas Eschmann, Xiaosheng Yang, Dominik Brandstetter, François C. Bocquet, Georg Koller, Alexander Gottwald, Mathias Richter, Michael G. Ramsey, Michael Rohlfing, Peter Puschnig, Michael Gottfried, Serguei Soubatch, F. Stefan Tautz

Posted

Aug 07, 2020

10.26434/chemrxiv.12771254.v1

Catalysis

Working Paper

Persistent, Highly Localized, and Tunable [4]Helicene Radicals

Aslam Shaikh, Jules Moutet, Jose M Veleta, Md Mubarak Hossain, jan bloch, Andrei V. Astashkin, thomas Gianetti

Posted

Aug 07, 2020

10.26434/chemrxiv.12408245.v2

Inorganic Chemistry

Working Paper

A Flexible Approach for Engineering Macrocyclic High Performance Pentagonal Bipyramidal Dy(III) Single-Ion Magnets

Angelos Canaj, Sourav Dey, Claire Wilson, Oscar Céspedes, Rajaraman Gopalan, Mark Murrie

Posted

Aug 07, 2020

10.26434/chemrxiv.12750569.v1

Physical Chemistry

Working Paper

A Continuum Model with Differential Evolution on Binary Phase Diagram of Ionic Surfactant Aqueous Solution

YU SHI, Thomas L. Beck

Posted

Aug 07, 2020

10.26434/chemrxiv.12749939.v1

Earth, Space, and Environmental Chemistry

Working Paper

Need for Assessing the Inhalation of Micro(nano)plastic Debris Shed from Masks, Respirators, and Home-Made Face Coverings During the COVID-19 Pandemic

Jie Han, Shanshan He

Posted

Aug 07, 2020

10.26434/chemrxiv.12751718.v1

Biological and Medicinal Chemistry

Working Paper

Coronavirus canSAR – a Data-Driven, AI-Enabled, Drug Discovery Resource for the Research Community

Costas Mitsopoulos, Albert A. Antolin, Eloy Villasclaras Fernandez, Patrizio Di Micco, Ioan L. Micca, Joseph E Tym, Ka Hing Che, James Campbell, Domenico Sanfelice, Ian Collins, Paul Workman, Bissan Al-Lazikani

Posted

Aug 07, 2020

10.26434/chemrxiv.12286877.v1

Catalysis

Working Paper

Route Efficiency Assessment and Review of the Synthesis of β-Nucleosides via N-Glycosylation of Nucleobases

Felix Kaspar, M. Rhia L. Stone, Peter Neubauer, Anke Kurreck

Posted

Aug 07, 2020

10.26434/chemrxiv.12753413.v1

Theoretical and Computational Chemistry

Working Paper

Mapping of Charge Delocalization Domain in Fluctuating DNA

Zhongwei Li, Keli Han

Posted

Aug 07, 2020

10.26434/chemrxiv.12758438.v1

Biological and Medicinal Chemistry

Working Paper

Evaluating the “Darkness” of Melanin Materials.

Koen Vercruysse

Posted

Aug 07, 2020

10.26434/chemrxiv.12762179.v1

Physical Chemistry

Working Paper

Geometries and Terahertz Motions Driving Quintet Multiexcitons and Ultimate Triplet-Triplet Dissociations via the Intramolecular Singlet-Fissions

Yasuhiro Kobori, Masaaki Fuki, Shunta Nakamura, Taku Hasobe

Posted

Aug 07, 2020

10.26434/chemrxiv.12765002.v1

Materials Science

Working Paper

Harnessing Peptide Binding to Capture and Reclaim Phosphate

Whitney Fowler, Chuting Deng, Gabriella Griffen, Tess Teodoro, Ashley Z. Guo, Michal Zaiden, Moshe Gottlieb, Juan de Pablo, Matthew Tirrell

Posted

Aug 07, 2020

10.26434/chemrxiv.12771623.v1

Analytical Chemistry

Working Paper

Interfacial Electro-Epoxidation in Electrospray Ionization Mass Spectrometry for Simultaneous Analysis of Negatively and Positively Charged Unsaturated Glycerophospholipids

Shuli Tang, Licheng Fan, Heyong Cheng, Xin Yan

Posted

Aug 07, 2020

10.26434/chemrxiv.12776000.v1

Inorganic Chemistry

Working Paper

Reversible Switching of Organic Diradical Character via Iron-Based Spin-crossover

Airi Kawamura, Jiaze Xie, Jan-Niklas Boyn, Kate Jesse, Andrew McNeece, Ethan A. Hill, Kelsey Collins, Juan Valdez-Morreira, Alexander S. Filatov, Josh W. Kurutz, David A. Mazziotti, John Anderson

Posted

Aug 10, 2020

10.26434/chemrxiv.12771128.v1

Physical Chemistry

Working Paper

Ultrafast Pump-Probe Spectroscopy of Finite-Sized Neutral Iron Oxide Clusters

Jacob Garcia, ryan shaffer, Scott Sayres

Posted

Aug 10, 2020

10.26434/chemrxiv.12774629.v1

Materials Science

Working Paper

Emission Color-Tunable Oxazol(in)yl-Substituted Excited-State Intramolecular Proton Transfer (ESIPT)-Based Luminophores

Dominik Göbel, Pascal Rusch, Daniel Duvinage, Nadja C. Bigall, Boris Nachtsheim

Posted

Aug 10, 2020

10.26434/chemrxiv.12777062.v1

Analytical Chemistry

Working Paper

Linkage Memory in Underivatized Protonated Carbohydrates

Abhigya Mookherjee, Sanjit S. Uppal, Taylor A. Murphree, Miklos Guttman

Posted

Aug 10, 2020

10.26434/chemrxiv.12762452.v1

Organic Chemistry

Working Paper

Toward Secure Supply of Remdesivir via a 2-Pot Triazine Synthesis: Supply Centered Synthesis

Dinesh J. Paymode, Flavio S. P. Cardoso, Joshua D. Sieber, John W. Tomlin, Daniel W. Cook, Justina Burns, Rodger W. Stringham, B. Frank Gupton, David Snead, Toolika Agrawal

Posted

Aug 10, 2020

10.26434/chemrxiv.12751124.v1

Inorganic Chemistry

Working Paper

Reductive Hexamerization of CO Involving Cooperativity Between Magnesium(I) Reductants and [Mo(CO)6]: Synthesis of Well-Defined Magnesium Benzenehexolate Complexes

Albert Paparo, K. Yuvaraj, Aidan J. R. Matthews, Iskander Douair, Laurent Maron, Cameron Jones

Posted

Aug 10, 2020

10.26434/chemrxiv.12780428.v1

Physical Chemistry

Working Paper

Pressure Induced Topochemical Polymerizationof Solid Acryalmide Facilitated by Anisotropic Response of Hydrogen Bond Network

Sayan Maiti, Abhijeet Sadashiv Gangan, Ashwini Anshu, Rashid Rafeek V. Valappil, Brahmananda Chakraborty, Lavanya M. Ramaniah, Varadharajan Srinivasan

Posted

Aug 10, 2020

10.26434/chemrxiv.12519881.v2

Earth, Space, and Environmental Chemistry

Working Paper

Primary Prevention of Outdoor Lead (Pb) Exposure on Residential Properties in Rochester, NY, and Potential of a Sustainable Remediation Solution Involving the Reuse of Drinking Water Treatment Residual (WTR), a Waste Generated Daily by the City

Padmini Das, Stephanie Zamule, Deanna R. Bolduc, Michelle J. Patton, Meghan L. Mendola, Julia Penoyer, Benjamin Lyon, Hanna M. Chittenden, Alexander C. Hoyt, Cassandra V. Dupre, Jack J. Wessel, Ivan Gergi, Charlotte V. Buechi, Jane A. Shebert, Mandeep Chauhan, David Giacherio, Jacob C. Phouthavong-Murphy

Posted

Aug 10, 2020

10.26434/chemrxiv.12780482.v1

Biological and Medicinal Chemistry

Working Paper

Rapid Prediction of Possible Inhibitors for SARS-CoV-2 Main Protease using Docking and FPL Simulations

Pham Minh Quan, Khanh B. Vu, T. Ngoc Han Pham, Le Thi Thuy Huong, Linh Hoang Tran, Nguyen Thanh Tung, Van Vu, Trung Hai Nguyen, Son Tung Ngo

Posted

Aug 10, 2020

10.26434/chemrxiv.12616370.v2

Theoretical and Computational Chemistry

Working Paper

Quantum Machine Learning for Drug Discovery

Kushal Batra, Kimberley M. Zorn, Daniel H. Foil, Eni Minerali, Victor O. Gawriljuk, Thomas R. Lane, sean ekins

Posted

Aug 10, 2020

10.26434/chemrxiv.12781232.v1

Physical Chemistry

Working Paper

Charge Accumulation Kinetics in Multi-redox Molecular Catalysts Immobilised on TiO2

Carlota Bozal-Ginesta, Camilo A. Mesa, Annika Eisenschmidt, Ravi Shankar, Laia Francàs, Daniel Antón-García, julien Warnan, Janina Willkomm, Anna Reynal, Erwin Reisner, James R Durrant

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Biological and Medicinal Chemistry

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Inorganic Chemistry

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10.26434/chemrxiv.12777566.v1

Biological and Medicinal Chemistry

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Evaluation of a Platinum–Acridine Anticancer Agent and Its Liposomal Formulation in an In Vivo Model of Lung Adenocarcinoma

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10.26434/chemrxiv.12781292.v1

Theoretical and Computational Chemistry

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10.26434/chemrxiv.12781241.v1

Theoretical and Computational Chemistry

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Automated, Accurate, and Scalable Relative Protein-Ligand Binding Free Energy Calculations using Lambda Dynamics

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Posted

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10.26434/chemrxiv.12781310.v1

Biological and Medicinal Chemistry

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Drug Binding Dynamics of the Dimeric SARS-CoV-2 Main Protease, Determined by Molecular Dynamics Simulation

Teruhisa S. KOMATSU, Noriaki Okimoto, Yohei M. KOYAMA, Yoshinori HIRANO, Gentaro MORIMOTO, Yousuke OHNO, Makoto Taiji

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Analytical Chemistry

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Shuli Tang, Xin Yan

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Organic Chemistry

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Aug 10, 2020

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Theoretical and Computational Chemistry

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Zhongwei Li, Keli Han

Posted

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Inorganic Chemistry

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Aug 10, 2020

10.26434/chemrxiv.12782165.v1

Biological and Medicinal Chemistry

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Has Ivermectin Virus-Directed Effects against SARS-CoV-2? Rationalizing the Action of a Potential Multitarget Antiviral Agent

Antonio Francés-Monerris, Cristina Garcia-Iriepa, Isabel Iriepa, Cecilia Hognon, Tom Miclot, Giampaolo Barone, Antonio Monari, Marco Marazzi

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Physical Chemistry

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Thymine Dimerization Induced by Oxidative DNA Lesions and Epigenetic Intermediates via Triplet-Triplet Energy Transfer

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Aug 10, 2020

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Biological and Medicinal Chemistry

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An Overview of Coronaviruses: In-Silico Approach to Decipher Anti-SARS-CoV-2 Natural Products

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Biological and Medicinal Chemistry

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Organic Chemistry

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Dynamic, Multimodal Hydrogel Actuators Using Porphyrin-Based Visible Light Photoredox Catalysis in a Thermoresponsive Polymer Network

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Theoretical and Computational Chemistry

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Tim Stauch

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Physical Chemistry

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Nicholas Francia, Louise S. Price, Jonas Nyman, Sarah (Sally) Price, Matteo Salvalaglio

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Theoretical and Computational Chemistry

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Theoretical and Computational Chemistry

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Catalysis

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Biological and Medicinal Chemistry

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Snehasis Banerjee

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Chemical Engineering and Industrial Chemistry

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Inorganic Chemistry

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Theoretical and Computational Chemistry

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Zhongwei Li, Keli Han

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Organic Chemistry

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Physical Chemistry

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Effect of Surface Chemistry on Islet Amyloid Polypeptide Conformation

David Cheung

Posted

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Biological and Medicinal Chemistry

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Potential Phytopharmaceutical Constituents of Solanum Trilobatum L. as Significant Inhibitors Against COVID-19: Robust-Binding Mode of Inhibition by Molecular Docking, PASS-Aid Bioactivity and ADMET Investigations

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Nanoscience

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Marc Hamilton Garner, Gemma C. Solomon

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Theoretical and Computational Chemistry

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autodE: Automated Calculation of Reaction Energy Profiles – Application to Organic and Organometallic Reactions

Tom Young, Joseph Silcock, Alistair Sterling, Fernanda Duarte

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Analytical Chemistry

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Label-free Lipidome Study of Paraventricular Thalamic Nucleus (PVT) of Rat Brain with Post-Traumatic Stress Injury by Raman Imaging

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Catalysis

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Organic Chemistry

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Multifaceted Substrate–Ligand Interactions Promote the Copper-Catalyzed Hydroboration of Benzylidenecyclobutanes and Related Compounds

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Nanoscience

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Aug 12, 2020

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Biological and Medicinal Chemistry

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Repurposing Known Drugs as Covalent and Non-Covalent Inhibitors of the SARS-CoV-2 Papain-like Protease

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Aug 12, 2020

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Theoretical and Computational Chemistry

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Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

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Organometallic Chemistry

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Organic Chemistry

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Theoretical and Computational Chemistry

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Analytical Chemistry

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Inorganic Chemistry

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Polymer Science

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Biological and Medicinal Chemistry

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Chemical Engineering and Industrial Chemistry

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Materials Science

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Physical Chemistry

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Materials Science

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Organometallic Chemistry

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Physical Chemistry

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Materials Science

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Physical Chemistry

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Earth, Space, and Environmental Chemistry

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Theoretical and Computational Chemistry

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Materials Science

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Inorganic Chemistry

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Expanding the Family of Tetrahalide Iron Complexes: Synthesis, Structure and Biological Applications.

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Catalysis

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Aug 14, 2020

10.26434/chemrxiv.11522565.v3

Earth, Space, and Environmental Chemistry

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Aug 14, 2020

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Biological and Medicinal Chemistry

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Site Selective C-H Functionalization of Mitragyna Alkaloids Reveals a Molecular Switch for Tuning Opioid Receptor Signaling Efficacy

Srijita Bhowmik, Juraj Galeta, Vaclav Havel, Melissa Nelson, Abdelfattah Faouzi, Benjamin Bechand, Tomas Fiala, Amanda Hunkele, Andrew Kruegel, Susruta Majumdar, Jonathan A. Javitch,, Dalibor Sames

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Physical Chemistry

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Direct Evidence of a Transition from Triplet Excitons to Hybrid Light-Matter States via Triplet-Triplet Annihilation

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Posted

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Theoretical and Computational Chemistry

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Automated In Silico Identification of Drug Candidates for Coronavirus Through a Novel Programmatic Tool and Extensive Computational (MD, DFT) Studies of Select Drug Candidates

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Aug 17, 2020

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Catalysis

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When More Is Less: Nonmonotonic Trends in Adsorption on Clusters in Alloy Surfaces

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Organic Chemistry

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Inorganic Chemistry

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Posted

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Catalysis

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Engineering Protein Dynamics of Ancestral Luciferase

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Aug 17, 2020

10.26434/chemrxiv.12808295.v1

Biological and Medicinal Chemistry

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Christopher Wang, Álvaro Lorente-Macías, Carrow Wells, Julie E. Pickett, Alfredo Picado, William Zuercher, Alison Axtman

Posted

Aug 17, 2020

10.26434/chemrxiv.12805271.v1

Biological and Medicinal Chemistry

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Inhibition of Protease of Novel Corona Virus by Designed Noscapines: Molecular Docking and ADMET Studies

Vijay Kumar Vishvakarma, Kamlesh Kumari, PRASHANT SINGH

Posted

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Catalysis

Working Paper

CO2 Hydrogenation to Methanol with Ga- and Zn-Doped Mesoporous Cu/SiO2 Catalysts Prepared by the Aerosol-Assisted Sol-Gel Process

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Posted

Aug 17, 2020

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Polymer Science

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Effective Regulation of Polycaprolactone Molecular Weight and Oligomers Content Using Tetraphenyltin Catalyst

Caihong Gong, Jinxia Li, Chunwang Yi, Shuanglin Qu

Posted

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Analytical Chemistry

Working Paper

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Joséphine Abi-Ghanem, Clémence Rabin, Massimiliano Porrini, Frédéric Rosu, Valerie Gabelica

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Catalysis

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Posted

Aug 17, 2020

10.26434/chemrxiv.12813923.v1

Nanoscience

Working Paper

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Theoretical and Computational Chemistry

Working Paper

Parallel Quantum Computation of Vibrational Dynamics

Ksenia Komarova, Hugo Gattuso, Raphael D. Levine, Francoise Remacle

Posted

Aug 17, 2020

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Analytical Chemistry

Working Paper

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Katerina Djambazova, Dustin R. Klein, Lukasz Migas, Elizabeth Neumann, Emilio Rivera, Raf Van de Plas, Richard M. Caprioli, Jeffrey Spraggins

Posted

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Organic Chemistry

Working Paper

One-Step Synthesis of Acylboron Compounds via Cu-Catalyzed Carbonylative Borylation of Alkyl Halides

Cheng Li-Jie, Zhao Siling, Neal Mankad

Posted

Aug 18, 2020

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Biological and Medicinal Chemistry

Working Paper

TDPBP Derivative Aiding Liquid-Phase Synthesis Strategy and ACE Inhibitory Structure-activity Relationship of Anti-SARS Octapeptide

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Posted

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Materials Science

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Posted

Aug 18, 2020

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Biological and Medicinal Chemistry

Working Paper

Distinct RNA N-Demethylation Pathways Catalyzed by Non-Heme Iron ALKBH5 and FTO Enzymes Enable Regulation of Formaldehyde Release Rates

Joel D.W. Toh, Steven W. M. Crossley, Kevin Bruemmer, Eva J. Ge, Dan He, Diana Iovan, Christopher Chang

Posted

Aug 18, 2020

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Biological and Medicinal Chemistry

Working Paper

Virtual Screening and Free Energy Estimation for Identifying Mycobacterium Tuberculosis Flavoenzyme DprE1 Inhibitors

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Organic Chemistry

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Thomas Kader, Guangrong Jin, Matthias Pletzer, Dongge Ma, Johannes Fröhlich, Jiangshan Chen, Paul Kautny

Posted

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Analytical Chemistry

Working Paper

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Aug 18, 2020

10.26434/chemrxiv.12798083.v1

Organometallic Chemistry

Working Paper

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Daniel Sheldon, Greg Coates, Mark Crimmin

Posted

Aug 18, 2020

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Organic Chemistry

Working Paper

An Under-Appreciated Source of Reproducibility Issues in Cross-Coupling: Solid-State Decomposition of Primary Sodium Alkoxides in Air

Robert Wethman, Joseph Derosa, Van Tran, Taeho Kang, Omar Apolinar, Anuji Abraham, Roman Kleinmans, Steven Wisniewski, John Coombs, Keary Engle

Posted

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Organic Chemistry

Working Paper

A Concise Route to MK-4482 (EIDD-2801)

Natarajan Vasudevan, Grace P. Ahlqvist, Catherine P. McGeough, Dinesh J. Paymode, Flavio S. P. Cardoso, Tobias Lucas, Jule-Phillip Dietz, Till Opatz, Timothy F. Jamison, B. Frank Gupton, David Snead

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Aug 19, 2020

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Catalysis

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Volcano-Type Correlation between Particle Size and Catalytic Activity on Hydrodechlorination catalyzed by AuPd Nanoalloy

Yuta Uetake, Sachi Mouri, Setsiri Haesuwannakij, Kazu Okumura, Hidehiro Sakurai

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Aug 19, 2020

10.26434/chemrxiv.12818783.v1

Materials Science

Working Paper

Heavy-Atom-Free Room-Temperature Phosphorescent Organic Light-Emitting Diodes Enabled by Excited States Engineering

Heather Higginbotham, Masato Okazaki, Piotr de Silva, Satoshi Minakata, Youhei Takeda, Przemyslaw Data

Posted

Aug 19, 2020

10.26434/chemrxiv.12818837.v1

Inorganic Chemistry

Working Paper

A Delocalized Cobaltoviologen with Seven Reversibly Accessible Redox States and Highly Tunable Electrochromic Behaviour

Iram F. Mansoor, Derek Wozniak, yilei wu, Mark C. Lipke

Posted

Aug 19, 2020

10.26434/chemrxiv.12818891.v1

Theoretical and Computational Chemistry

Working Paper

Branching Corrected Mean Field Method for Nonadiabatic Dynamics

Jiabo Xu, Linjun Wang

Posted

Aug 19, 2020

10.26434/chemrxiv.12820238.v1

Catalysis

Working Paper

Operando X-Ray Absorption Spectroscopy (XAS) Observation of Photoinduced Oxidation in FeNi (Oxy)hydroxide Overlayers on Hematite (α-Fe2O3) Photoanodes for Solar Water Splitting

Anton Tsyganok, Paolo Ghigna, Alessandro Minguzzi, Alberto Naldoni, Vadim Murzin, Wolfgang Caliebe, Avner Rothschild, David Ellis

Posted

Aug 19, 2020

10.26434/chemrxiv.12820244.v1

Organic Chemistry

Working Paper

What’s in an Atom? a Comparison of Carbon and Silicon-Centered Amidinium···carboxylate Frameworks

Stephanie Boer, Li-Juan Yu, Tobias Genet, Kaycee Low, Duncan Cullen, Michael Gardiner, Michelle Coote, Nicholas White

Posted

Aug 19, 2020

10.26434/chemrxiv.12812000.v1

Biological and Medicinal Chemistry

Working Paper

Spatially Controlled Glycocalyx Engineering for Growth Factor Patterning in Embryoid Bodies

Matthew R. Naticchia, Logan K. Laubach, honigfort Daniel J., purcell Sean C., Kamil Godula

Posted

Aug 19, 2020

10.26434/chemrxiv.12755849.v2

Organometallic Chemistry

Working Paper

Asymmetric Bis-PNP Pincer Complexes of Zirconium and Hafnium - a Measure of Hemilability

Celia Idelson, Leah Webster, Tobias Krämer, Mark Chadwick

Posted

Aug 19, 2020

10.26434/chemrxiv.12820502.v1

Catalysis

Working Paper

Mukaiyama Aldol Reaction Catalyzed by (Benz)imidazolium-Based Halogen Bond Donors

Revannath L. Sutar, Nikita Erochok, Stefan Huber

Posted

Aug 19, 2020

10.26434/chemrxiv.12820652.v1

Analytical Chemistry

Working Paper

Voltammetric pH Measurements in Unadulterated Foodstuffs, Urine, and Serum with 3D-Printed Graphene/poly(lactic Acid) Electrodes

Fakher M. Rabboh, Glen O'Neil

Posted

Aug 19, 2020

10.26434/chemrxiv.12698462.v1

Physical Chemistry

Working Paper

High Resolution Infrared Spectroscopy of Naphthalene and Cenaphthene Dimers

A.K. Lemmens, Pragya Chopra, Diksha Garg, Amanda Steber, Melanie Schnell, W.J. Buma, Anouk Rijs

Posted

Aug 19, 2020

10.26434/chemrxiv.12821387.v1

Inorganic Chemistry

Working Paper

Trapping an Elusive Fe(IV)-Superoxo Intermediate Inside a Self-Assembled Nanocage at Room Temperature

Rahul Gera, Kundan K. Singh, Sayam SenGupta, Jyotishman Dasgupta

Posted

Aug 19, 2020

10.26434/chemrxiv.12821816.v1

Materials Science

Working Paper

Optimization of the Bulk Heterojunction of All-smallmolecule Organic Photovoltaics Using Design of Experiment and Machine Learning Approaches

Aaron Kirkey, Erik Luber, Bing Cao, Brian Olsen, Jillian Buriak

Posted

Aug 19, 2020

10.26434/chemrxiv.12824522.v1

Energy

Working Paper

Ambipolar PEDOT-Pendant Tetrachlorinated Perylene Diimide for Symmetric Supercapacitors

Mark Miltenburg, Nimrat Obhi, Bryony McAllister, Dwight Seferos

Posted

Aug 19, 2020

10.26434/chemrxiv.12824600.v1

Biological and Medicinal Chemistry

Working Paper

Development of Triantennary N-Acetylgalactosamine Conjugates as Degraders for Extracellular Proteins

Yaxian Zhou, peng teng, Weiping Tang

Posted

Aug 19, 2020

10.26434/chemrxiv.12824834.v1

Catalysis

Working Paper

Tropolonate Salts as Acyl Transfer Catalysts for Esterification Reactions under Thermal and Photochemical Conditions

Demelza Lyons, Claire Empel, Domenic Pace, An Huy Dinh, Binh Khanh Mai, Rene Koenigs, Thanh Vinh Nguyen

Posted

Aug 20, 2020

10.26434/chemrxiv.12824921.v1

Organometallic Chemistry

Working Paper

Real-Time Analysis of Methylalumoxane Formation

Anuj Joshi, Harmen S. Zijlstra, Elena Liles, Carina Concepcion, Mikko Linnolahti, J Scott McIndoe

Posted

Aug 20, 2020

10.26434/chemrxiv.12830942.v1

Biological and Medicinal Chemistry

Working Paper

HUMAN SARS CoV-2 SPIKE PROTEIN MUTATIONS

Lalitha Guruprasad

Posted

Aug 20, 2020

10.26434/chemrxiv.12827966.v1

Energy

Working Paper

Multifunctional [(CH₃)₃S][FeCl4] Plastic Crystal for Solar Thermal and Electric Energy Storage

Jorge Salgado-Beceiro, Juan Manuel Bermudez Garcia, Antonio Llamas-Saiz, Socorro Castro-Garcia, Maria Antonia Señaris-Rodriguez, Francisco Rivadulla, Manuel Sanchez-Andujar

Posted

Aug 20, 2020

10.26434/chemrxiv.12830288.v1

Analytical Chemistry

Working Paper

Biolayer Interferometry Provides a Robust Method for Detecting DNA-Binding Small Molecules in Microbial Extracts

Ross D. Overacker, Birte Plitzko, Sandra Loesgen

Posted

Aug 20, 2020

10.26434/chemrxiv.12830630.v1

Theoretical and Computational Chemistry

Working Paper

DECIMER - Towards Deep Learning for Chemical Image Recognition

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

Posted

Aug 20, 2020

10.26434/chemrxiv.12464420.v2

Organic Chemistry

Working Paper

Methyl Radical Initiated Kharasch and Related Reactions

Nicholas Tappin, Philippe Renaud

Posted

Aug 20, 2020

10.26434/chemrxiv.12834125.v1

Physical Chemistry

Working Paper

Comparing the Respirable Aerosol Concentrations and Particle Size Distributions Generated by Singing, Speaking and Breathing

Gregson, Watson, Orton, Haddrell, McCarthy, Finnie, Nick Gent, Donaldson, Shah, Calder, Bzdek, Costello, Jonathan Reid

Posted

Aug 20, 2020

10.26434/chemrxiv.12789221.v1

Chemical Education

Working Paper

Inexpensive Open Source Laser Cut Model Kits for the Teaching of Molecular Geometry

Sean Adams, J Scott McIndoe

Posted

Aug 20, 2020

10.26434/chemrxiv.12818780.v1

Organic Chemistry

Working Paper

Memory of Chirality in Room Temperature Flow Electrochemical Reactor

Tomas Hardwick, Rossana Cicala, Nisar Ahmed

Posted

Aug 21, 2020

10.26434/chemrxiv.11516967.v4

Biological and Medicinal Chemistry

Working Paper

Human Neuraminidases Have Reduced Activity Towards Modified Sialic Acids on Glycoproteins

Carmanah D. Hunter, Elizabeth Porter, Christopher Cairo

Posted

Aug 21, 2020

10.26434/chemrxiv.12510011.v2

Organic Chemistry

Working Paper

On the SN2 Reactions Modified in Vibrational Strong Coupling Experiments: Reaction Mechanisms and Vibrational Mode Assignments

Clàudia Climent, Johannes Feist

Posted

Aug 21, 2020

10.26434/chemrxiv.12834689.v1

Organic Chemistry

Working Paper

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

Anuradha Pallipurath, Francesco Civati, Jonathan Skelton, Dean Keeble, Clare Crowley, Mary-Ellen Crowley, Patrick McArdle, Andrea Erxleben

Posted

Aug 21, 2020

10.26434/chemrxiv.12837524.v1

Catalysis

Working Paper

Comparative Life Cycle Assessment of Electrochemical Upgrading of CO2 to Fuels and Feedstocks

Shariful Nabil, Sean McCoy, Md Kibria

Posted

Aug 21, 2020

10.26434/chemrxiv.12837635.v1

Theoretical and Computational Chemistry

Working Paper

Radical Enzymes Control the Chemistry of Their Highly Reactive Intermediates Using the Quantum Coulombic Effect

Hossein Khalilian, Gino A. DiLabio

Posted

Aug 21, 2020

10.26434/chemrxiv.12839177.v1

Physical Chemistry

Working Paper

Towards an Understanding of the SEI Formation and Lithium Preferential Plating on Copper

Svetlana Menkin, Christopher A. O'Keefe, Anna B. Gunnarsdottir, Sunita Dey, Federico Pesci, Zonghao Shen, Ainara Aguadero, Clare P. Grey

Posted

Aug 21, 2020

10.26434/chemrxiv.12839792.v1

Analytical Chemistry

Working Paper

Dendritic Fibrous Nanosilica (DFNS) for RNA Extraction from Cells

Ayan Maity, U. S. Sandra, Ullas Kolthur-Seetharam, Vivek Polshettiwar

Posted

Aug 21, 2020

10.26434/chemrxiv.12839261.v1

Physical Chemistry

Working Paper

Stochastic Computing via In Operando Modulation of Rectification in Molecular Tunneling Junctions

Xinkai Qiu, Sylvia Rousseva, Gang Ye, Jan C. Hummelen, Ryan Chiechi

Posted

Aug 21, 2020

10.26434/chemrxiv.12839714.v1

Catalysis

Working Paper

Lewis Base Promoted Delayed Copper Catalysis: Borylative α-C-H Allylation of Alicyclic Amines

Borja Pérez-Saavedra, Álvaro Velasco-Rubio, Carlos Saá, Martín Fañanás-Mastral

Posted

Aug 21, 2020

10.26434/chemrxiv.12840239.v1

Analytical Chemistry

Working Paper

Bovine Serum Albumin as A Superior “FP-Tag” for High-Throughput Glycosyltransferase Assay

Xinjian Yin, Jiaxin Li, Senhua Chen, Yuping Wu, Zhigang She, Lan Liu, Yue Wang, Zhizeng Gao

Posted

Aug 24, 2020

10.26434/chemrxiv.12840776.v1

Analytical Chemistry

Working Paper

Investigating diversity in polymer-based identity cards using ATR-FTIR spectroscopy and chemometrics

Jasmine McGann, Meg Willans, Georgina Sauzier, Mark J. Hackett, Simon W. Lewis, Tonya Trubshoe, John McGinn, Wilhelm van Bronswijk

Posted

Aug 24, 2020

10.26434/chemrxiv.7593032.v2

Theoretical and Computational Chemistry

Working Paper

Interactive Molecular Dynamics in Virtual Reality (iMD-VR) Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease

Helen Deeks, Rebecca Walters, Jonathan Barnoud, David Glowacki, Adrian Mulholland

Posted

Aug 24, 2020

10.26434/chemrxiv.12834335.v2

Organic Chemistry

Working Paper

Reinvestigation of a Critical Reductive Amination Step Leads to an Optimized Protocol for the Synthesis of N-2-Hydroxybenzylcysteine Peptide Crypto-Thioesters

Skander Abboud, Vincent AUCAGNE

Posted

Aug 24, 2020

10.26434/chemrxiv.12770156.v3

Biological and Medicinal Chemistry

Working Paper

Structure-Based Drug Design of an Inhibitor of the SARS-CoV-2 (COVID-19) Main Protease Using Free Software: A Tutorial for Students and Scientists

Sheng Zhang, Maj Krumberger, Michael A. Morris, Chelsea Marie T. Parrocha, James H. Griffin, Adam Kreutzer, James S. Nowick

Posted

Aug 24, 2020

10.26434/chemrxiv.12791954.v2

Inorganic Chemistry

Working Paper

Discovery of a Two-Dimensional Type I Superionic Conductor

Alex Rettie, Jingxuan Ding, Michael Johnson, Christos Malliakas, Naresh Osti, Duck Young Chung, Raymond Osborn, Olivier Delaire, Stephan Rosenkranz, Mercouri Kanatzidis

Posted

Aug 24, 2020

10.26434/chemrxiv.12753173.v2

Inorganic Chemistry

Working Paper

Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

Jiaxing Qu, Vladan Stevanovic, Elif Ertekin, Prashun Gorai

Posted

Aug 24, 2020

10.26434/chemrxiv.12844655.v1

Organic Chemistry

Working Paper

N-Alkylation of 2-Methoxy-10H-Phenothiazine Revisited. A Facile Entry to Diversely N-substituted Phenothiazine-Coumarin Hybrid Dyes

Valentin Quesneau, Kevin Renault, Myriam Laly, Sébastien Jenni, Flavien Ponsot, Anthony ROMIEU

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Aug 24, 2020

10.26434/chemrxiv.12844301.v1

Theoretical and Computational Chemistry

Working Paper

Predicting Aqueous Stability of Solid with Computed Pourbaix Diagram using SCAN Functional

Zhenbin Wang, Xingyu Guo, Joseph H. Montoya, Jens Kehlet Nørskov

Posted

Aug 24, 2020

10.26434/chemrxiv.12844733.v1

Catalysis

Working Paper

Bayesian Data Analysis Reveals No Preference for Cardinal Tafel Slopes in CO2 Reduction Electrocatalysis

Aditya Limaye, Joy S. Zeng, Adam Willard, Karthish Manthiram

Posted

Aug 24, 2020

10.26434/chemrxiv.12844715.v1

Inorganic Chemistry

Working Paper

Carborane Guests for Cucurbit[7]uril Facilitate Strong Binding and on Demand Removal

Anna Kataki-Anastasakou, Jonathan C. Axtell, Selena Hernandez, RafalM. Dziedzic, Gary J. Balaich, Arnold L. Rheingold, Alexander Spokoyny, Ellen Sletten

Posted

Aug 24, 2020

10.26434/chemrxiv.12844820.v1

Theoretical and Computational Chemistry

Working Paper

Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters

Jordan Ehrman, Victoria T. Lim, Caitlin C. Bannan, Nam Thi, Daisy Kyu, David Mobley

Posted

Aug 24, 2020

10.26434/chemrxiv.12846602.v1

Materials Science

Working Paper

A DNA-Small Molecule Conjugate Modulates the Complexity of Multicomponent Supramolecular Polymerization in Biorelevant Environments

Mykhailo Vybornyi, Sjors Wijnands, Byoung-jin Jeon, Omar Saleh, E.W. (Bert) Meijer

Posted

Aug 24, 2020

10.26434/chemrxiv.12845930.v1

Nanoscience

Working Paper

Alloy CsCdxPb1-xBr3 Perovskite Nanocrystals: The Role of Surface Passivation in Preserving Composition and Blue Emission

Muhammad Imran, Julien Ramade, Francesco Di Stasio, Manuela De Franco, Joka Buha, Sandra Van Aert, Luca Goldoni, Simone Lauciello, Mirko Prato, Ivan Infante, Sara Bals, Liberato Manna

Posted

Aug 24, 2020

10.26434/chemrxiv.12846050.v1

Organic Chemistry

Working Paper

A Single-Step Synthesis of Azetidine-3-Amines

Brian J Wang, Matthew Duncton

Posted

Aug 24, 2020

10.26434/chemrxiv.12846629.v1

Physical Chemistry

Working Paper

Stochastic Thermodynamics Analysis of Ultrafast AgAu Nanoshell Dynamics in the Nonlinear Response Regime

Guilherme Ferbonink, Thenner S. Rodrigues, Pedro Camargo, Rodrigo Albuquerque, RENE NOME

Posted

Aug 24, 2020

10.26434/chemrxiv.12846695.v1

Theoretical and Computational Chemistry

Working Paper

Graph Networks for Molecular Design

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

Posted

Aug 24, 2020

10.26434/chemrxiv.12843137.v1

Materials Science

Working Paper

Engineering Porosity Through Defects in a Giant Pore Metal–Organic Framework

Adam Sapnik, Duncan Johnstone, Sean M. Collins, Giorgio Divitini, Alice Bumstead, Christopher Ashling, Philip A. Chater, Tim Johnson, David A. Keen, Thomas Bennett

Posted

Aug 24, 2020

10.26434/chemrxiv.12847574.v1

Theoretical and Computational Chemistry

Working Paper

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

Zheng Pei, junjie yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Posted

Aug 24, 2020

10.26434/chemrxiv.12808526.v1

Physical Chemistry

Working Paper

Unusual Spectroscopic and Electric Field Sensitivity of a Chromophore with Short Hydrogen Bond: GFP and PYP as Model Systems

Chi-Yun Lin, Steven Boxer

Posted

Aug 24, 2020

10.26434/chemrxiv.12847913.v1

Theoretical and Computational Chemistry

Working Paper

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

junjie yang, Zheng Pei, Jingheng Deng, Qin Wu, Yuezhi Mao, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Posted

Aug 24, 2020

10.26434/chemrxiv.12808415.v1

Catalysis

Working Paper

Visible-Light-Promoted Metal-Free Ammoxidation of C(sp3)-H bonds

Kathiravan Murugesan, Karsten Donabauer, Burkhard Koenig

Posted

Aug 24, 2020

10.26434/chemrxiv.12854813.v1

Catalysis

Working Paper

The Catalytic Mechanics of Dynamic Surfaces: Stimulating Methods for Promoting Catalytic Resonance

Manish Shetty, Amber Walton, Sallye R. Gathmann, M. Alexander Ardagh, Joshua Gopeesingh, Joaquin Resasco, Turan Birol, Qi Zhang, Michael Tsapatsis, Dionisios Vlachos, Phillip Christopher, C. Daniel Frisbie, Omar Abdelrahman, Paul Dauenhauer

Posted

Aug 24, 2020

10.26434/chemrxiv.12818174.v1

Polymer Science

Working Paper

An In-Depth Analysis Approach Enabling Precision Single Chain Nanoparticle Design

Johanna Engelke, Bryan T. Tuten, Ralf Schweins, Hartmut Komber, Leonie Barner, Laura Plüschke, Christopher Barner-Kowollik, Albena Lederer

Posted

Aug 25, 2020

10.26434/chemrxiv.12854636.v1

Catalysis

Working Paper

Ni-Catalyzed Electrochemical C(sp2)−C(sp3) Cross-Coupling Reactions

Jian Luo, Bo Hu, wenda wu, maowei hu, Tianbiao Liu

Posted

Aug 25, 2020

10.26434/chemrxiv.11813505.v2

Organic Chemistry

Working Paper

Enantioselective Carboetherification/Hydrogenation for the Synthesis of Amino Alcohols via a Catalytically-Formed Chiral Auxiliary

Luca Buzzetti, Mikus Purins, Phillip D. G. Greenwood, Jerome Waser

Posted

Aug 25, 2020

10.26434/chemrxiv.12855218.v1

Analytical Chemistry

Working Paper

A Simple Displacement Aptamer Assay on Resistive Pulse Sensor for Small Molecule Detection

Rhushabh Maugi, bernadette gamble, david bunka, Mark Platt

Posted

Aug 25, 2020

10.26434/chemrxiv.12855338.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Integral Mass Balance (IMB) Method for Measuring Multicomponent Gas Adsorption Equilibria in Nanoporous Material

Darren Broom, Orhan Talu, Michael J. Benham

Posted

Aug 25, 2020

10.26434/chemrxiv.12855551.v1

Analytical Chemistry

Working Paper

Necessity and Challenges of Sample Preconcentration in Analysis of Multiple MicroRNAs by Capillary Electrophoresis

Liang Hu, Svetlana Krylova, Stanley K. Liu, George M. Yousef, Sergey Krylov

Posted

Aug 25, 2020

10.26434/chemrxiv.12857753.v1

Inorganic Chemistry

Working Paper

Bulk and Surface Chemistry of the Niobium MAX and MXene Phases from Multinuclear Solid-State NMR Spectroscopy

Kent Griffith, Michael Hope, Philip J. Reeves, Mark Anayee, Yury Gogotsi, Clare P. Grey

Posted

Aug 25, 2020

10.26434/chemrxiv.12858044.v1

Organic Chemistry

Working Paper

Facile and Divergent Synthesis and Antifungal Evaluation of Drimane Meroterpenoids by Merging Decarboxylative Borylation and Suzuki Coupling

Xia Wang, Shasha Zhang, Pengcheng Cui, Shengkun Li

Posted

Aug 25, 2020

10.26434/chemrxiv.12714998.v1

Inorganic Chemistry

Working Paper

Hydrazine Formation via NiIII-NH2 Radical Coupling in Ni-Mediated Ammonia Oxidation

Nina Gu, Paul H. Oyala, Jonas Peters

Posted

Aug 25, 2020

10.26434/chemrxiv.12858197.v1

Materials Science

Working Paper

Facilitation of Molecular Motion in Nanoparticles and Development of Turn-on Photoacoustic Bioprobe for in Vivo Detection of Nitric Oxide in Encephalitis

Ji Qi, Leyan Feng, Xiaoyan Zhang, Haoke Zhang, Liwen Huang, Yutong Zhou, Zheng Zhou, zheng zhao, Xingchen Duan, Fei Xu, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Dan Ding, Xue Xue, Ben Zhong Tang

Posted

Aug 25, 2020

10.26434/chemrxiv.12847628.v1

Materials Science

Working Paper

Hypercrosslinked Polymers as a Photocatalytic Platform for Visible-Light-Driven CO2 Photoreduction Using H2O

Giulia M. Schukraft, Robert Woodward, Santosh Kumar, Michael Sachs, Salvador Eslava, Camille Petit

Posted

Aug 25, 2020

10.26434/chemrxiv.12859559.v1

Materials Science

Working Paper

Rhombohedral Boron Nitride Epitaxy on ZrB2

Laurent Souqui, Justinas Palisaitis, Naureen Ghafoor, Henrik Pedersen, Hans Högberg

Posted

Aug 25, 2020

10.26434/chemrxiv.12859805.v1

Organic Chemistry

Working Paper

Electrochemical Aziridination of Internal Alkenes with Primary Amines

Maksim Oseka, Gabriele Laudadio, Nicolaas P. van Leest, Marco Dyga, Aloisio de Andrade Bartolomeu, Lukas Goossen, B. de Bruin, Kleber Thiago de Oliveira, Timothy Noel

Posted

Aug 25, 2020

10.26434/chemrxiv.12824135.v1

Inorganic Chemistry

Working Paper

Bis[Pyrrolyl Ru(II)] Triads: a New Class of Photosensitizers for Metal-Organic Photodynamic Therapy

Deborah A. Smithen, Susan Monro, Mitch Pinto, John A. Roque III, Roberto M. Diaz-Rodriguez, Huimin Yin, Colin G. Cameron, Alison Thompson, Sherri A. McFarland

Posted

Aug 25, 2020

10.26434/chemrxiv.12824216.v1

Theoretical and Computational Chemistry

Working Paper

Molint 1.0: An Application Programming Interface Framework for the Computation of Molecular Integrals and Their First Derivatives for the Density-Fitted Methods

Uğur Bozkaya

Posted

Aug 25, 2020

10.26434/chemrxiv.12824543.v1

Earth, Space, and Environmental Chemistry

Working Paper

Leaded Aviation Fuel May Present Long-Term Effects on Campus Life from the Adjacent Albert Whitted Airport

Joseph Matthews, Madhu Pandey

Posted

Aug 25, 2020

10.26434/chemrxiv.12824741.v1

Theoretical and Computational Chemistry

Working Paper

Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

Zhenpeng Yao, Benjamin Sanchez-Lengeling, N. Scott Bobbitt, Benjamin J. Bucior, Sai Govind Hari Kumar, Sean P. Collins, Thomas Burns, Tom K. Woo, Omar Farha, Randall Q. Snurr, Alan Aspuru-Guzik

Posted

Aug 25, 2020

10.26434/chemrxiv.12186681.v2

Theoretical and Computational Chemistry

Working Paper

Quantum Metrics for Continuous Shape Measures of Molecules

Andrei Tchougreeff

Posted

Aug 25, 2020

10.26434/chemrxiv.12840572.v1

Biological and Medicinal Chemistry

Working Paper

The Virtual Circular Genome Model for Primordial RNA Replication

Lijun Zhou, Dian Ding, Jack Szostak

Posted

Aug 25, 2020

10.26434/chemrxiv.12847499.v1

Biological and Medicinal Chemistry

Working Paper

Potential Drug Candidates for SARS-CoV-2 Using Computational Screening and Enhanced Sampling Methods

Sadanandam Namsani, Debabrata Pramanik, Mohd Aamir Khan, Sudip Roy, Jayant Singh

Posted

Aug 25, 2020

Archive August 2020

Iodolopyrazolium Salts – Synthesis, Derivatizations and Applications

A Direct Comparison of Three Buckling-Based Methods to Measure the Elastic Modulus of Nanobiocomposite Thin Films

Self-Organization of Alpha Helical Proteins in Bioinspired Membranes and Vesicles

Structure-Based Screening of Potential Triterpenoids for Anti-Viral Activity Against SARS-CoV-2 and Related Coronaviruses

Hybrid Chemo-Biocatalysts Prepared in One Step from Zeolite Nanocrystals and Enzyme-Polyelectrolyte Complexes

Impact of Conformations and Size on the Antileishmanial Activity of New Quinazoline Derivatives

Asymmetric Flow Field-Flow Fractionation (AF4) with Fluorescence Detection for Direct, Real-Time, Size-Resolved Measurements of Drug Release from Polymeric Nanoparticles

A Recommender System for Inverse Design of Polycarbonates and Polyesters

A Comperehensive Drug Repurposing Study for Covid19 Treatment: Novel Putative DHODH Inhibitors Show Association to Serotonin-Dopamine Receptors

H2 Evolution from H2O via O–H Oxidative Addition Across a 9,10-Diboraanthracene

A Theoretical Model to Study the Interaction Between Boronic Acids and Insulin

Vacancy Engineered Polymeric Carbon Nitride Nanosheets for Enhanced Photoredox Catalytic Efficiency

Congener-Specific Partition Properties of Chlorinated Paraffins Evaluated with COSMOtherm and Gas Chromatographic Retention Indices

Discovery of Natural Phenol Catechin as a Multitargeted Agent Against SARS-CoV-2 For the Plausible Therapy of COVID-19

Genomic and Molecular Maps of Stemness and Malignant Regulatory Signatures

Structural Determination of an Orphan Natural Product Using Microcrystal Electron Diffraction and Genome Mining

Machine Learning in Prediction of Intrinsic Aqueous Solubility of Drug-like Compounds: Generalization, Complexity or Predictive Ability?

Bifunctional Small Molecules That Mediate the Degradation of Extracellular Proteins

Analytical Validation of an ATR-FTIR Based Method for Quantifying the Amount of Polysorbate 80 Adsorbed on the PLGA Nanoparticles

In Silico Study on Spice-Derived Antiviral Phytochemicals Against SARS-CoV-2 TMPRSS2 Target

Aqueous CO2 Reduction by a Re(bipyridine)-Polypyrrole Film Deposited on Colloid-Imprinted Carbon.

Total Synthesis of Putative Structure of Asperipin-2a and Stereochemical Reassignment

Triptolide Self-Assembling Nanoparticles Engineering with Modified Erythrocyte Membranes for Targeting and Remodeling Inflammatory Microenvironment in Arthritis

NIR-active Nanoterminator with Mature Dendritic Cell Acitivities for Immuno-Priming Mild Photothermal Cancer Therapy

Amphiphilic Ionic Liquid Induced Fusion of Phospholipid Liposomes

Towards Automated Monomer Synthesis: A Streamlined Approach for the Synthesis of Cyclic Carbonates

A Silicon-Rhodamine Chemical-Genetic Hybrid for Far Red Voltage Imaging from Defined Neurons in Brain Slice

Protein-Bound Calcium Phosphate in Uremic Rat Serum: A Quantitative Study

Bioinspired Thermo-Responsive Xyloglucan-Cellulose Nanocrystal Hydrogels

Machine Learning Meets Mechanistic Modelling for Accurate Prediction of Experimental Activation Energies

Monomeric and Dimeric Bromophenols from the Red Alga Ceramium Sp. with Antioxidant and Anti-Inflammatory Activities

Room Temperature Alkali Metal Reduction of Carbon Dioxide

Vapour Pressure Isotope Eﬀect on Evaporation from Pure Organic Phases - a PIMD Approach

In Silico Docking Analysis Revealed the Potential of Phytochemicals Present in Phyllanthus Amarus and Andrographis Paniculata, Used in Ayurveda Medicine in Inhibiting SARS-CoV-2

Chemoselective α-Sulfidation of Amides Using Sulfoxide Reagents

Hydrodechlorination of Dichloromethane by a Metal-Free Triazole-Porphyrin Electrocatalyst: Demonstration of Main-Group Element Electrocatalysis

Rapid, Ambient Temperature Synthesis of Imine Covalent Organic Frameworks Catalyzed by Transition Metal Nitrates

Biocatalytic Ketone Reductions Using Biobeads

A Steady-State Algebraic Model for the Time Course of Covalent Enzyme Inhibition

Deciding Between One-Step and Two-Step Irreversible Inhibition Mechanisms on the Basis of “Kobs” Data: A Statistical Approach

Ion-Specific Clustering of Metal-Amphiphile Complexes in Rare Earth Separations

A C^N Cycloplatinated(II) Fluorido Complex: Photophysical Studies and Csp3‒F Bond Formation

Effectiveness of Colloidal Gas Aphron Fluids Formulated with a Biosurfactant Enhanced by Silica Nanoparticles

Role of Thr199 Residue in Human β-Carbonic Anhydrase-II pH-Dependent Activity Elucidated by Microsecond Simulation Analysis

Prediction of Single Point Mutations in Ganglioside-Binding Domain of SARS-CoV-2 S and Their Effects on Binding of 9-O-Acetylated Sialic Acid and Hidroxychloroquine

Synthesis and Characterization of Fluorescent Probes for the Development of a Ceramide Synthase FRET-Based Assay

Elucidating the Structural Evolution of a Highy Porous Responsive Metal-Organic Framework (DUT-49(M)) upon Guests Desorption by Time-Resolved In-Situ Powder X-Ray Diffraction

Reversible Switching Between Positive and Negative Thermal Expansion in a Metal-Organic Framework DUT-49

Results of the IEA Bioenergy Round Robin on the Analysis of Heteroatoms in Biomass Liquefaction Oils

Synthesis of Phosphorodiamidate Morpholino Oligonucleotides Using Trityl and Fmoc Chemistry-A New Method Amenable to Automated Synthesizer

Iridium-Catalyzed Asymmetric α-Allylic Alkylation of Amides using Vinyl Azide as Amide Enolate Surrogate

Tuning Rh(II)-Catalyzed Cyclopropanation with Tethered Thioether Ligands

Direct β- and γ-C(sp3)–H Alkynylation of Free Carboxylic Acids

High Concentrations of Unidentified Extractable Organofluorine observed in Blubber from a Greenland Killer Whale (Orcinus orca)

Spin Diffusion Transfer Difference (SDTD) NMR: An Advanced Method for the Characterisation of Water Structuration Within Particle Networks

Diselenide Crosslinks for Enhanced and Simplified Oxidative Protein Folding

A Rational Design of a Multi-Epitope Vaccine Against SARS-CoV-2 Which Accounts for the Glycan Shield of the Spike Glycoprotein

Reinforcing the Supply Chain of COVID-19 Therapeutics with Expert-Coded Retrosynthetic Software

The Lipid-Chaperon Hypothesis: A Common Molecular Mechanism of Membrane Disruption by Intrinsically Disordered Proteins

Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization

Persistent, Highly Localized, and Tunable [4]Helicene Radicals

A Flexible Approach for Engineering Macrocyclic High Performance Pentagonal Bipyramidal Dy(III) Single-Ion Magnets

A Continuum Model with Differential Evolution on Binary Phase Diagram of Ionic Surfactant Aqueous Solution

Need for Assessing the Inhalation of Micro(nano)plastic Debris Shed from Masks, Respirators, and Home-Made Face Coverings During the COVID-19 Pandemic

Coronavirus canSAR – a Data-Driven, AI-Enabled, Drug Discovery Resource for the Research Community

Route Efficiency Assessment and Review of the Synthesis of β-Nucleosides via N-Glycosylation of Nucleobases

Mapping of Charge Delocalization Domain in Fluctuating DNA

Evaluating the “Darkness” of Melanin Materials.

Geometries and Terahertz Motions Driving Quintet Multiexcitons and Ultimate Triplet-Triplet Dissociations via the Intramolecular Singlet-Fissions

Harnessing Peptide Binding to Capture and Reclaim Phosphate

Interfacial Electro-Epoxidation in Electrospray Ionization Mass Spectrometry for Simultaneous Analysis of Negatively and Positively Charged Unsaturated Glycerophospholipids

Reversible Switching of Organic Diradical Character via Iron-Based Spin-crossover

Ultrafast Pump-Probe Spectroscopy of Finite-Sized Neutral Iron Oxide Clusters

Emission Color-Tunable Oxazol(in)yl-Substituted Excited-State Intramolecular Proton Transfer (ESIPT)-Based Luminophores

Linkage Memory in Underivatized Protonated Carbohydrates

Toward Secure Supply of Remdesivir via a 2-Pot Triazine Synthesis: Supply Centered Synthesis

Reductive Hexamerization of CO Involving Cooperativity Between Magnesium(I) Reductants and [Mo(CO)6]: Synthesis of Well-Defined Magnesium Benzenehexolate Complexes

Pressure Induced Topochemical Polymerizationof Solid Acryalmide Facilitated by Anisotropic Response of Hydrogen Bond Network

Primary Prevention of Outdoor Lead (Pb) Exposure on Residential Properties in Rochester, NY, and Potential of a Sustainable Remediation Solution Involving the Reuse of Drinking Water Treatment Residual (WTR), a Waste Generated Daily by the City