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Materials Science

Working Paper

Conducting PEEK Nanocomposites with Electrophoretically Deposited Bioactive Coating for Bone Tissue Regeneration and Multi-Modal Therapeutic Applications

Miaomiao He, Ce zhu, Huan Xu, dan Sun, Chen Chen, Ganjun Feng, Limin Liu, Li Zhang

Posted

Nov 02, 2020

10.26434/chemrxiv.13166717.v1

Nanoscience

Working Paper

Pillar[5]arene-Modified Gold Nanorods as Nanocarriers for Multi-Modal Imaging-Guided Synergistic Photodynamic-Photothermal Therapy

Nan Song, Zhijun Zhang, Peiying Liu, Dihua Dai, Chao Chen, Youmei Li, Lei Wang, Ting Han, Ying-Wei Yang, Dong Wang, Ben Zhong Tang

Posted

Nov 02, 2020

10.26434/chemrxiv.13166807.v1

Inorganic Chemistry

Working Paper

The Devil is in the Defects: Electronic Conductivity in Solid Electrolytes

Prashun Gorai, Theodosios Famprikis, Baltej Singh Gill, Vladan Stevanovic, Pieremanuele Canepa

Posted

Nov 02, 2020

10.26434/chemrxiv.13167197.v1

Energy

Working Paper

Heat Generation in Electric Double Layer Capacitors with Neat and Diluted Ionic Liquid Electrolytes Under Large Potential Window Between 5 and 80°C

AMPOL LIKITCHATCHAWANKUN, Ryan H. DeBlock, Grace Whang, Obaidallah Munteshari, Matevz Frajnkovic, Bruce S. dunn, Laurent Pilon

Posted

Nov 02, 2020

10.26434/chemrxiv.13168349.v1

Inorganic Chemistry

Working Paper

On the Crystal Chemistry of Inorganic Nitrides: Crystal-Chemical Parameters, Bonding Behavior, and Opportunities in the Exploration of Their Compositional Space

Olivier Charles Gagné

Posted

Nov 02, 2020

10.26434/chemrxiv.11626974.v4

Energy

Working Paper

Operando Calorimetry Informs the Origin of Rapid Rate Performance in Microwave-Prepared TiNb2O7 Electrodes

Sun Woong Baek, Kira E. Wyckoff, Danielle M. Butts, Jadon Bienz, AMPOL LIKITCHATCHAWANKUN, Molleigh B. Preefer, Matevz Frajnkovic, Bruce S. dunn, Ram Seshadri, Laurent Pilon

Posted

Nov 02, 2020

10.26434/chemrxiv.13169627.v1

Biological and Medicinal Chemistry

Working Paper

Discovery of cellular substrates of human RNA decapping enzyme Dcp2 using a stapled bicyclic peptide inhibitor

Yang Luo, Zhenkun Na, Sarah A. Slavoff, Matthew D. Simon, Jeremy A. Schofield, Tanja Hann

Posted

Nov 02, 2020

10.26434/chemrxiv.12233102.v4

Biological and Medicinal Chemistry

Working Paper

Click Activated Protodrugs Against Cancer Increase the Therapeutic Potential of Chemotherapy through Local Capture and Activation

Kui Wu, Nathan Yee, Sangeetha Srinivasan, Amir Mahmoodi, Michael Zakharian, Jose M. Mejia Oneto, Maksim Royzen

Posted

Nov 02, 2020

10.26434/chemrxiv.13087715.v2

Materials Science

Working Paper

Kinetic Molecular Cationic Control of Defect-Induced Broadband Light Emission in 2D Hybrid Lead Iodide Perovskites

Adedayo M. Sanni, Aaron Rury

Posted

Nov 02, 2020

10.26434/chemrxiv.13171949.v1

Catalysis

Working Paper

Photocatalytic (Hetero)Arylation of C(sp3)–H Bonds with Carbon Nitride

Saikat Das, Kathiravan Murugesan, GONZALO JAVIER VILLEGAS RODRIGUEZ, Jaspreet Kaur, Joshua Barham, Aleksandr Savateev, Markus Antonietti, Burkhard Koenig

Posted

Nov 02, 2020

10.26434/chemrxiv.13172633.v1

Inorganic Chemistry

Working Paper

Time-Resolved Spectroscopy of Photo-Induced Electron Transfer in Dinuclear and Tetranuclear Fe/Co Prussian Blue Analogues

Jennifer Zimara, Hendrik Stevens, Rainer Oswald, Serhiy Demeshko, Sebastian Dechert, Ricardo A. Mata, Franc Meyer, Dirk Schwarzer

Posted

Nov 02, 2020

10.26434/chemrxiv.13169198.v1

Catalysis

Working Paper

Electron-Reservoir Effect on a Perylene Diimide Tethered Rhenium Bipyridine Complex for CO2 Reduction

Josh D. B. Koenig, Zachary Dubrawski, Keerthan Rao, Janina Willkomm, Benjamin S. Gelfand, Chad Risko, Warren Piers, Gregory C. Welch

Posted

Nov 02, 2020

10.26434/chemrxiv.13172033.v1

Materials Chemistry

Working Paper

Defects Formation and Amorphization of Zn-MOF-74 Crystals by Post-Synthetic Interactions with Bidentate Adsorbates

Jonathan B Lefton, Kyle B Pekar, Uroob Haris, Mary E. Zick, Phillip J. Milner, Alexander Lippert, Ljupco Pejov, Tomce Runcevski

Posted

Nov 02, 2020

10.26434/chemrxiv.13172612.v1

Materials Science

Working Paper

Efficient Polymer-Mediated Delivery of Ribonucleoprotein Payloads Through Combinatorial Design & Parallelized Experimentation

Ramya Kumar, Ngoc Le, Zhe Tan, Mary E. Brown, Shan Jiang, Theresa M. Reineke

Posted

Nov 02, 2020

10.26434/chemrxiv.13017149.v2

Theoretical and Computational Chemistry

Working Paper

Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

Shae-Lynn Lahey, Từ Nguyễn Thiên Phúc, Christopher Rowley

Posted

Nov 02, 2020

10.26434/chemrxiv.12780056.v2

Chemical Education

Working Paper

1H NMR Spectrum: A Team-Based Tabletop Game for Molecular Structure Elucidation

Zachary Thammavongsy, Michael A. Morris, Renee Link

Posted

Nov 02, 2020

10.26434/chemrxiv.13040759.v2

Organic Chemistry

Working Paper

A Photochemical Strategy for Carbon Isotope Exchange with CO2

Victor Babin, Alex Talbot, Alexandre Labiche, Gianluca Destro, Antonio Del Vecchio, Charles S. Elmore, Frédéric Taran, Antoine Sallustrau, Davide Audisio

Posted

Nov 02, 2020

10.26434/chemrxiv.13173227.v1

Catalysis

Working Paper

Enabling Highly (R)-Enantioselective Epoxidation of Styrene by Engineering Unique Non-Natural P450 Peroxygenases

Panxia Zhao, Jie Chen, Nana Ma, Jingfei Chen, Xiangquan Qin, Chuanfei Liu, Fuquan Yao, Lishan Yao, Longyi Jin, Zhiqi Cong

Posted

Nov 02, 2020

10.26434/chemrxiv.13173659.v1

Catalysis

Working Paper

Quaternary Charge-Transfer Complex Enables Photoenzymatic In-termolecular Hydroalkylation of Olefins

Claire Page, Simon Cooper, Jacob DeHovitz, Daniel G. Oblinsky, Kyle Biegasiewicz, Alyssa Antropow, Kurt Armbrust, Michael Ellis, Lawrence G. Hamann, Evan Horn, Kevin Oberg, Gregory Scholes, Todd Hyster

Posted

Nov 02, 2020

10.26434/chemrxiv.13173596.v1

Inorganic Chemistry

Working Paper

Delocalized Metal-Oxygen π-Redox Is the Origin of Anomalous Non-Hysteretic Capacity in Li-Ion and Na-Ion Cathode Materials

Daniil Kitchaev, Julija Vinckeviciute, Anton Van der Ven

Posted

Nov 02, 2020

10.26434/chemrxiv.13173701.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Design of a Small-Scale Supercritical Water Oxidation Reactor. Part I: Experimental Performance and Characterization

Stuart Moore, Brian Pinkard, Anmol L. Purohit, John Misquith, John Kramlich, Per G. Reinhall, Igor V. Novosselov

Posted

Nov 02, 2020

10.26434/chemrxiv.13173257.v1

Physical Chemistry

Working Paper

High-Pressure Nucleation of Low-Density Polymorphs

Szymon Sobczak, Paulina Ratajczyk, Andrzej Katrusiak

Posted

Nov 02, 2020

10.26434/chemrxiv.13161956.v1

Theoretical and Computational Chemistry

Working Paper

Transformer: Linking Atom Mapping and Neural Machine Translation

Chengyun Zhang, Ling Wang, Yejian Wu, Yun Zhang, An Su, Hongliang Duan

Posted

Nov 03, 2020

10.26434/chemrxiv.13173674.v1

Analytical Chemistry

Working Paper

The Untargeted Capability of NMR Recognizes Adulterated Natural Products

Seon Beom Kim, Jonathan Bisson, J. Brent Friesen, Luca Bucchini, Stefan Gafner, David C. Lankin, Shao-Nong Chen, Guido Pauli, James McAlpine

Posted

Nov 03, 2020

10.26434/chemrxiv.13173698.v1

Biological and Medicinal Chemistry

Working Paper

1-(Aminomethyl)-Trans-Cyclooct-4-Ene, a New TCO Derivative for Target Visualization and Target Engagement Measurement in Cells

Cécile Echalier, Anna Rutkowska, Douglas W. Thomson, Lee Edwards, Blandine McKay, Marcel Muelbaier, Carsten Schultz, Giovanna Bergamini

Posted

Nov 03, 2020

10.26434/chemrxiv.13174286.v1

Biological and Medicinal Chemistry

Working Paper

Tumor Necrosis Factor Alpha Converting Enzyme (TACE) as Possible Therapeutic Target in SARS-CoV-2 Induced Acute Respiratory Distress Syndrome (ARDS)

Joao Batista Junior

Posted

Nov 03, 2020

10.26434/chemrxiv.13174415.v1

Chemical Engineering and Industrial Chemistry

Working Paper

The Impact of Hydrogen Valence on Its Bonding and Transport in Molten Fluoride Salts

Stephen T. Lam, Qing-Jie Li, Jonathan P. Mailoa, Charles Forsberg, Ronald Ballinger, Ju Li

Posted

Nov 03, 2020

10.26434/chemrxiv.13175063.v1

Physical Chemistry

Working Paper

Strong Electronic Coupling of Graphene Nanoribbons onto Basal Plane of Glassy Carbon Electrode

Marija Zoric, Erik Askins, Xiaoxiao Qiao, Ksenija Glusac

Posted

Nov 03, 2020

10.26434/chemrxiv.13174601.v1

Biological and Medicinal Chemistry

Working Paper

A Straightforward Methodology to Overcome Solubility Challenges for N-Terminal Cysteinyl Peptide Segments Used in Native Chemical Ligation

Skander Abboud, El hadji Cisse, Michel Doudeau, Hélène Bénédetti, Vincent AUCAGNE

Posted

Nov 03, 2020

10.26434/chemrxiv.13174922.v1

Organic Chemistry

Working Paper

Global Diastereoconvergence in the Ireland–Claisen Rearrangement of Isomeric Enolates: Synthesis of Tetrasubstituted -Amino Acids

Tyler J. Fulton, Alexander Cusumano, Eric J. Alexy, Yun Emily Du, Haiming Zhang, Kendall N Houk, Brian Stoltz

Posted

Nov 03, 2020

10.26434/chemrxiv.13175012.v1

Polymer Science

Working Paper

Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling

Ioan-Bogdan Magdau, Thomas Miller

Posted

Nov 03, 2020

10.26434/chemrxiv.12950270.v2

Physical Chemistry

Working Paper

In Silico Probing Ca2+ and Zn2+ Permeable Transmembrane 4Aβ1-42 Barrel

Son Tung Ngo

Posted

Nov 03, 2020

10.26434/chemrxiv.12747170.v2

Materials Science

Working Paper

Machine Learning Enables Highly Accurate Predictions of Photophysical Properties of Organic Fluorescent Materials: Emission Wavelengths and Quantum Yields

Cheng-Wei Ju, Hanzhi Bai, Bo Li, Rizhang Liu

Posted

Nov 03, 2020

10.26434/chemrxiv.12111060.v3

Theoretical and Computational Chemistry

Working Paper

In Silico Exploration of Efficacious Inhibitors for SARS-CoV-2’s Papain-like Protease

Tien Huynh, Wendy Cornell, Binquan Luan

Posted

Nov 03, 2020

10.26434/chemrxiv.13175207.v1

Analytical Chemistry

Working Paper

X-Ray Excited Luminescence Spectroscopy and Imaging with NaGdF4:Eu and Tb

Meenakshi Ranasinghe, Md Arifuzzaman, Apeksha C. Rajamanthrilage, Ashley Dickey, Joseph W. Kolis, Mark Bolding, Jeffrey Anker

Posted

Nov 03, 2020

10.26434/chemrxiv.13175807.v1

Physical Chemistry

Working Paper

Squeezing out the Catalysts: The Disulphide Bond Exchange in Aryl Disulphides at High Hydrostatic Pressure

Szymon Sobczak, Paulina Ratajczyk, Andrzej Katrusiak

Posted

Nov 03, 2020

10.26434/chemrxiv.13160996.v2

Theoretical and Computational Chemistry

Working Paper

Data-science driven autonomous process optimization

Melodie Christensen, Lars Yunker, Folarin Adedeji, Florian Häse, Loic Roch, Tobias Gensch, Gabriel dos Passos Gomes, Tara Zepel, Matthew Sigman, Alan Aspuru-Guzik, Jason Hein

Posted

Nov 03, 2020

10.26434/chemrxiv.13146404.v2

Materials Science

Working Paper

Multiple Objects Interacting with a Solidification Front

Sidhanth Tyagi, Cécile Monteux, Sylvain Deville

Posted

Nov 03, 2020

10.26434/chemrxiv.13176413.v1

Theoretical and Computational Chemistry

Working Paper

Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

Daniil Fedotov, Alexander C. Paul, Paolo Posocco, Fabrizio Santoro, Marco Garavelli, Henrik Koch, Sonia Coriani, Roberto Improta

Posted

Nov 03, 2020

10.26434/chemrxiv.13176554.v1

Materials Science

Working Paper

Liquid-Phase Exfoliation of Poly(Dicarbon Monofluoride) (C2F)n

Xianjue Chen, Marc Dubois, Silvana Radescu Cioranescu, Aditya Rawal, Chuan Zhao

Posted

Nov 03, 2020

10.26434/chemrxiv.13176584.v1

Catalysis

Working Paper

Modification of TiO2 with Metal Chalcogenide Nanoclusters for Hydrogen Evolution

Stephen Rhatigan, Lorenzo Niemitz, Michael Nolan

Posted

Nov 03, 2020

10.26434/chemrxiv.13176773.v1

Inorganic Chemistry

Working Paper

Aryl-substituted Triarsiranes: Synthesis and Reactivity

André Schumann, Jonas Bresien, Malte Fischer, Christian Hering-Junghans

Posted

Nov 03, 2020

10.26434/chemrxiv.13176842.v1

Physical Chemistry

Working Paper

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

Sohag Biswas, Hyuna Kwon, Kelley Barsanti, Nanna Myllys, James N. Smith, Bryan Wong

Posted

Nov 03, 2020

10.26434/chemrxiv.12998645.v2

Organometallic Chemistry

Working Paper

Metal-Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends.

Croix Laconsay, Dean Tantillo

Posted

Nov 03, 2020

10.26434/chemrxiv.13175327.v1

Catalysis

Working Paper

Non-Faradaic Promotion of Ethylene Hydrogenation Under Oscillating Potentials

Chia Wei Lim, Max J. Huelsey, Ning Yan

Posted

Nov 03, 2020

10.26434/chemrxiv.13176995.v1

Physical Chemistry

Working Paper

Surface Ligand Removal in Atomic Layer Deposition of GaN Using Triethylgallium

Petro Deminskyi, Chih-Wei Hsu, Babak Bakhit, Polla Rouf, Henrik Pedersen

Posted

Nov 03, 2020

10.26434/chemrxiv.13177367.v1

Inorganic Chemistry

Working Paper

Guest Size Limitation in Metal-Organic Framework Crystal-Glass Composites

Christopher Ashling, Lauren K. Macreadie, Thomas J. F. Southern, Yiming Zhang, Lauren N. McHugh, Rachel Evans, Stefan Kaskel, Shane G. Telfer, Thomas Bennett

Posted

Nov 03, 2020

10.26434/chemrxiv.13177364.v1

Biological and Medicinal Chemistry

Working Paper

Insilico Identification of Potential Antivirals and Molecular Dynamics Against SARS-CoV2 Main Protease and RBD of Spike Protein

Vijayakumar Rajendran, Saravanan Kandasamy, Ankita Gupta, Jagannathan Selvaraj, Kukkaler Channappa Shivanandappa

Posted

Nov 04, 2020

10.26434/chemrxiv.13181117.v1

Biological and Medicinal Chemistry

Working Paper

Collaborative Virtual Screening to Elaborate an Imidazo[1,2-A]pyridine Hit Series for Visceral Leishmaniasis

Benjamin Perry, yuichiro akao, Stacie Canan, Yafeng Cao, Kevin Condroski, Ola Engkvist, sachiko itono, rina kaki, chiaki kimura, Thierry Kogej, Charles E. Mowbray, kazuya nagaoka, Akira Naito, Hiromi Nakai, Garry Pairaudeau, Constantin Radu, Ieuan Roberts, mitsuyuki shimada, David Shum, Nao-aki Watanabe, huanxu xie, Shuji Yonezawa, Osamu Yoshida, Ryu Yoshida

Posted

Nov 04, 2020

10.26434/chemrxiv.13134785.v1

Physical Chemistry

Working Paper

Effect of the Air-Water Interface on the Conformation of Amyloid Beta

Suman Samantray, David Cheung

Posted

Nov 04, 2020

10.26434/chemrxiv.12951977.v2

Theoretical and Computational Chemistry

Working Paper

Ground-State Destabilization by Active-Site Hydrophobicity Controls the Selectivity of a Cofactor- Free Decarboxylase

Michal Biler, Rory Crean, Anna K. Schweiger, Robert Kourist, Shina Caroline Lynn Kamerlin

Posted

Nov 04, 2020

10.26434/chemrxiv.12185427.v3

Biological and Medicinal Chemistry

Working Paper

Are Losartan and Imatinib Effective Against SARS-CoV2 Pathogenesis? a Pathophysiologic-Based in Silico Study

Reza Nejat, Ahmad Shahir Sadr

Posted

Nov 04, 2020

10.26434/chemrxiv.12271865.v3

Catalysis

Working Paper

Harnessing Photoelectrochemistry for Wastewater Nitrate Treatment Coupled with Resource Recovery

Luisa Barrera, Rohini Bala Chandran

Posted

Nov 04, 2020

10.26434/chemrxiv.13182881.v1

Biological and Medicinal Chemistry

Working Paper

Identification of Potential Phytochemical Inhibitors as Promising Therapeutics Against SARS-CoV-2 and Molecular Dynamics Simulation

Anik Banik, Emran Sajib, Anamika Deb, Sheikh Rashel Ahmed, Md- Tariqul Islam, Soykot Roy, Shiuly Sinha, Hlamrasong Marma, Kazi Faizul Azim

Posted

Nov 04, 2020

10.26434/chemrxiv.13182965.v1

Polymer Science

Working Paper

Polymer Endgroup Control Through a Trifunctional Cobalt-Mediated Radical Polymerization: New Avenues for Synthesising Protein Conjugates

Meri Ayurini, Peter Chandler, David Rudd, Karen D. Milewska, Lara Malins, Ashley Buckle, Joel Hooper

Posted

Nov 04, 2020

10.26434/chemrxiv.13185572.v1

Biological and Medicinal Chemistry

Working Paper

RetroXpert: Decompose Retrosynthesis Prediction Like A Chemist

Chaochao Yan, Qianggang Ding, Peilin Zhao, Shuangjia Zheng, Jinyu Yang, Yang Yu, Junzhou Huang

Posted

Nov 05, 2020

10.26434/chemrxiv.11869692.v5

Nanoscience

Working Paper

Synthesis and Catalytic Applications of Ultrasmall Copper Nanoparticles Using Aloe Vera Plant Extract

Rajagopal Ramkumar, Shradha Sapru, Panthalattu Parambil Archana

Posted

Nov 05, 2020

10.26434/chemrxiv.13187780.v1

Analytical Chemistry

Working Paper

Mechanochemical Prebiotic Peptide Bond Formation

Tomislav Stolar, Saša Grubešić, Nikola Cindro, Ernest Meštrović, Krunoslav Užarević, José G. Hernández

Posted

Nov 05, 2020

10.26434/chemrxiv.13187852.v1

Catalysis

Working Paper

Development of a Simple Removable Aliphatic Template for Remote Meta-Selective C−H Functionalization: Experimental and Computational Studies

Perla Ramesh, Chinnabattigalla Sreenivasulu, Koteswara Rao Gorantla, Bhabani Mallik, Gedu Satyanarayana

Posted

Nov 05, 2020

10.26434/chemrxiv.13187744.v1

Chemical Engineering and Industrial Chemistry

Working Paper

A Molecular Dynamics Study on the Mechanism of Adsorption of Phenol and P-Nitrophenol on Kaolinite Surface

Danish Khan, Jyoti Kuntail, Indrajit Sinha

Posted

Nov 05, 2020

10.26434/chemrxiv.13189061.v1

Inorganic Chemistry

Working Paper

Hexacoordinated Gallium(III) Triazenide Precursor for Epitaxial Gallium Nitride by Atomic Layer Deposition

Polla Rouf, Rouzbeh Samii, Karl Rönnby, Babak Bakhit, Sydney Buttera, Ivan Martinovic, Lars Ojamäe, Chih-Wei Hsu, Justinas Palisaitis, Vadim Kessler, Henrik Pedersen, Nathan O'Brien

Posted

Nov 05, 2020

10.26434/chemrxiv.13190636.v1

Organic Chemistry

Working Paper

Efficient C3-alkylsulfenylation of indoles under mild conditions using Lewis acid-activated 8-quinolinethiosulfonates.

erwan galardon

Posted

Nov 05, 2020

10.26434/chemrxiv.12666773.v2

Inorganic Chemistry

Working Paper

Upconversion in Molecular Hetero-Nonanuclear Lanthanide Clusters in Solution

Richard Knighton, Lohona K. Soro, Alexandre Lecointre, Guillaume Pilet, Alexandra Fateeva, laurie pontille, Laura Laura Francés-Soriano, Niko Hildebrandt, Loïc J. Charbonnière

Posted

Nov 05, 2020

10.26434/chemrxiv.13193741.v1

Inorganic Chemistry

Working Paper

A Facile Modular Addition Approach to Size Control in the Synthesis of Oxo Bridged Phosphazane Macrocycles

Xiaoyan Shi, felix leon, Rakesh Ganguly, jesus diaz, Felipe Garcia

Posted

Nov 05, 2020

10.26434/chemrxiv.13193771.v1

Catalysis

Working Paper

Sol–Gel Processing of Water-Soluble Carbon Nitride Enables High-Performance Photoanodes

Christiane Adler, Igor Krivtsov, Dariusz Mitoraj, Lucía dos Santos-Gómez, Santiago García-Granda, Christof Neumann, Julian Kund, Christine Kranz, Boris Mizaikoff, Andrey Turchanin, Radim Beranek

Posted

Nov 05, 2020

10.26434/chemrxiv.13135136.v3

Analytical Chemistry

Working Paper

Mass Spectrometry Imaging of Diclofenac and Its Metabolites in Tissues Using Nanospray Desorption Electrospray Ionization.

Hilary Brown, Daniela Mesa Sanchez, ruichuan yin, Bingming Chen, Marissa Vavrek, Mark Cancilla, Wendy Zhong, Baojen Shyong, Rena Zhang, Fangbiao Li, Julia Laskin

Posted

Nov 06, 2020

10.26434/chemrxiv.13194422.v1

Theoretical and Computational Chemistry

Working Paper

Tuning the Performance of Aqueous Organic Redox Flow Batteries from First Principles

Junting Yu, Tianshou Zhao, Ding Pan

Posted

Nov 06, 2020

10.26434/chemrxiv.12956960.v2

Analytical Chemistry

Working Paper

Photo-Electrochemical Treatment of Disperse Blue1 Dyes in Simulated Textile Effluent: Parameter Optimization Method

Kelechi Williams Festus, Ephraim chidi Ezeigbo

Posted

Nov 06, 2020

10.26434/chemrxiv.13194407.v1

Theoretical and Computational Chemistry

Working Paper

The Activation Efficiency of Mechanophores Can Be Modulated by Adjacent Polymer Composition

Sourabh Kumar, Tim Stauch

Posted

Nov 06, 2020

10.26434/chemrxiv.13200155.v1

Materials Science

Working Paper

Modulation of Crystallinity and Optical Properties in Composite Materials Combining Iron Oxide Nanoparticles and Dye-Containing Covalent Organic Frameworks

Roberto Sanchez-Naya, Vladimir Stepanenko, Karl Mandel, Florian Beuerle

Posted

Nov 06, 2020

10.26434/chemrxiv.13194635.v1

Theoretical and Computational Chemistry

Working Paper

An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials

Edwin Tse, Laksh Aithani, Mark Anderson, Jonathan Cardoso-Silva, Giovanni Cincilla, Gareth J. Conduit, Mykola Galushka, Davy Guan, Irene Hallyburton, Benedict W. J. Irwin, Kiaran Kirk, Adele M. Lehane, Julia Lindblom, Raymond Lui, Slade Matthews, James McCulloch, Alice Motion, Ho Leung Ng, Mario Öeren, Murray N. Robertson, Vito Spadavecchio, Vasileios Tatsis, Willem P. van Hoorn, Alexander Wade, Thomas M. Whitehead, Paul Willis, Matthew Todd

Posted

Nov 06, 2020

10.26434/chemrxiv.13194755.v1

Organic Chemistry

Working Paper

Iron Catalyzed α-C-H Cyanation of Simple and Complex Tertiary Amines

Ozgur YIlmaz, Cagatay Dengiz, Marion Emmert

Posted

Nov 06, 2020

10.26434/chemrxiv.13194983.v1

Biological and Medicinal Chemistry

Working Paper

DNA Functionality with Photoswitchable Hydrazone Cytidine

Song Mao, Zhihua Chang, Ya Ying Zheng, Alexander Shekhtman, Jia Sheng

Posted

Nov 06, 2020

10.26434/chemrxiv.13198211.v1

Theoretical and Computational Chemistry

Working Paper

Local Spin and Open Quantum Systems: Clarifying Misconceptions, Unifying Approaches

Angel Martín Pendás, Evelio Francisco

Posted

Nov 06, 2020

10.26434/chemrxiv.13200245.v1

Biological and Medicinal Chemistry

Working Paper

Collaborative Profile-QSAR: A Natural Platform for Building Collaborative Models Among Competing Companies

Eric Martin, Xiangwei Zhu

Posted

Nov 06, 2020

10.26434/chemrxiv.13138751.v1

Catalysis

Working Paper

High-Throughput Discovery of Hf Promotion on the Formation of Hcp Co and Fischer-Tropsch Activity

Luis Alvarado Rupflin, Hendrik. Van Rensberg, Marco Zanella, Elliot J Carrington, Alexios Grigoropoulos, Troy Manning, John Bleddyn Claridge, Alexandros P Katsoulidis, Robert P. Tooze, Matthew J Rosseinsky

Posted

Nov 09, 2020

10.26434/chemrxiv.12933683.v2

Catalysis

Working Paper

Unlocking the Potential of Single Atoms Loaded Geobacter Hybrid Catalyst as Bifunctional Electrocatalyst for Water Splitting

Srikanth Pedireddy, Mahesh Kumar Ravva, Chandrani Nayak, Dalaver Anjum, Shambhu Nath Jha, Krishna P. Katuri, Pascal Elias Saikaly

Posted

Nov 09, 2020

10.26434/chemrxiv.12631103.v2

Physical Chemistry

Working Paper

Mapping the Electronic Structure of Polypyrrole with Image-Based Electrochemical Scanning Tunnelling Spectroscopy

Roger Goncalves, Robert S. Paiva, Andres M R Ramirez, Jonathan A Mwanda, Ernesto C. Pereira, Angel Cuesta

Posted

Nov 09, 2020

10.26434/chemrxiv.13135532.v2

Organic Chemistry

Working Paper

Total Synthesis of Tiacumicin B: Study of the Challenging β-Selective Glycosylations

cedric Tresse, Marc François-Heude, Vincent Servajean, Rubal Ravinder, Clemence Lesieur, Lucie Geiben, Louis Jeanne-Julien, Vincent Steinmetz, Pascal Retailleau, Emmanuel Roulland, Jean-Marie Beau, Stephanie Norsikian

Posted

Nov 09, 2020

10.26434/chemrxiv.13176188.v2

Catalysis

Working Paper

Importance of the Oxyl Character on the IrO2 Surface Dependent Catalytic Activity for the Oxygen Evolution Reaction

Danilo González, Javier Heras-Domingo, Mariona Sodupe, Luis Rodriguez-Santiago, Xavier Solans Monfort

Posted

Nov 09, 2020

10.26434/chemrxiv.13200539.v1

Theoretical and Computational Chemistry

Working Paper

Bias Free Multiobjective Active Learning for Materials Design and Discovery

Kevin Maik Jablonka, Giriprasad Melpatti Jothiappan, Shefang Wang, Berend Smit, Brian Yoo

Posted

Nov 09, 2020

10.26434/chemrxiv.13200197.v1

Biological and Medicinal Chemistry

Working Paper

Novel Inhibitors of the Main Protease of SARS-CoV-2 Identified via a Molecular Dynamics Simulation-Guided in Vitro Assay

Jennifer Loschwitz, Anna Jäckering, Monika Keutmann, Maryam Olagunju, Raphael J. Eberle, Monika A. Coronado, Olujide O. Olubiyi, Birgit Strodel

Posted

Nov 09, 2020

10.26434/chemrxiv.13200281.v1

Biological and Medicinal Chemistry

Working Paper

Approach Towards Drugs Repurposing: Docking Studies with Multiple Target Proteins Associated with SARS-CoV-2

Shiwani Rana, Meghali Panwar, Kalyan Sundar Ghosh

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Biological and Medicinal Chemistry

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Nov 09, 2020

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Biological and Medicinal Chemistry

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Organic Chemistry

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Energy

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Posted

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Analytical Chemistry

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Chemical Education

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Carolyn Levinn, Michael Pluth

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Organic Chemistry

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Daniel Carretero-Molina, Francisco Javier Ortiz-Lopez, Jesús Martín, Ignacio González, Marina Sánchez-Hidalgo, Fernando Román-Hurtado, Caridad Díaz, Mercedes de la Cruz, Olga Genilloud, Fernando Reyes

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10.26434/chemrxiv.13142786.v1

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Energy

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Physical Chemistry

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Physical Chemistry

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Analytical Chemistry

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Posted

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Physical Chemistry

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Inorganic Chemistry

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Inorganic Chemistry

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Organic Chemistry

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Theoretical and Computational Chemistry

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Theoretical and Computational Chemistry

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Posted

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Physical Chemistry

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Theoretical and Computational Chemistry

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Organic Chemistry

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Physical Chemistry

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Theoretical and Computational Chemistry

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Analytical Chemistry

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Organic Chemistry

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Inorganic Chemistry

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Catalysis

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Physical Chemistry

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Theoretical and Computational Chemistry

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Biological and Medicinal Chemistry

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Energy

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Earth, Space, and Environmental Chemistry

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Biological and Medicinal Chemistry

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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Pierpaolo Morgante, Roberto Peverati

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Theoretical and Computational Chemistry

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10.26434/chemrxiv.13227782.v1

Analytical Chemistry

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Organic Chemistry

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Materials Science

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Nanoscience

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Nov 16, 2020

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Theoretical and Computational Chemistry

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Posted

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Analytical Chemistry

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Biological and Medicinal Chemistry

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Posted

Nov 16, 2020

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Analytical Chemistry

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Analytical Chemistry

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Posted

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Physical Chemistry

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Jim Walker, Justice Archer, Gregson, Sarah michel, Bzdek, Jonathan Reid

Posted

Nov 16, 2020

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Physical Chemistry

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Materials Science

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Chemical Education

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Jeffrey M. Buth, Rachele Ossola, Sarah B. Partanen, Kristopher McNeill, William Arnold, Meghan O’Connor, Douglas E. Latch

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Inorganic Chemistry

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Samuel Mann, Animesh Nayak, George Gassner, Michael Therien, William F. DeGrado

Posted

Nov 16, 2020

10.26434/chemrxiv.13235546.v1

Biological and Medicinal Chemistry

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Posted

Nov 16, 2020

10.26434/chemrxiv.12809603.v2

Theoretical and Computational Chemistry

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Posted

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Physical Chemistry

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Catalysis

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Yang Cao

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Earth, Space, and Environmental Chemistry

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Chemical Engineering and Industrial Chemistry

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Physical Chemistry

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Materials Science

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Materials Chemistry

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Chemical Engineering and Industrial Chemistry

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Theoretical and Computational Chemistry

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10.26434/chemrxiv.13206092.v1

Theoretical and Computational Chemistry

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Martin Amezcua, Léa El Khoury, David Mobley

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Physical Chemistry

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10.26434/chemrxiv.13239488.v1

Theoretical and Computational Chemistry

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Masato Sumita, Naruki Yoshikawa

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Physical Chemistry

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Operando Analysis of Semiconductor Junctions in Multi-Layered Photocathodes for Solar Water Splitting by Impedance Spectroscopy

Wooseok Yang, Thomas Moehl, Erin Service, David Tilley

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10.26434/chemrxiv.13235192.v1

Biological and Medicinal Chemistry

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Erin Higgins, Julian Kellner-Rogers, Alexandra Estanislau, Alec Esposito, Nora R. Vail, Sterling Payne, Julia Stockwell, Scott Ulrich

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Materials Science

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10.26434/chemrxiv.12698084.v3

Physical Chemistry

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Omer Kirshenboim, Alexander Frenklah, Sebastian Kozuch

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10.26434/chemrxiv.13241228.v1

Theoretical and Computational Chemistry

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Nov 17, 2020

10.26434/chemrxiv.13008500.v2

Theoretical and Computational Chemistry

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Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

Lieyang Chen, Anthony Cruz, Daniel R. Roe, Andrew Simmonett, Lauren Wickstrom, Nanjie Deng, Tom Kurtzman

Posted

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10.26434/chemrxiv.13140011.v2

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Nandini Savoo, Lydia Rhyman, Ponnadurai Ramasami

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Analytical Chemistry

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Inorganic Chemistry

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10.26434/chemrxiv.13099880.v2

Inorganic Chemistry

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James Lewis

Posted

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10.26434/chemrxiv.13246715.v1

Biological and Medicinal Chemistry

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Nile Red-Based GPCR Ligands as Ultrasensitive Probes of the Local Lipid Microenvironment of the Receptor

Fabien Hanser, Claire Marsol, Christel Valencia, Pascal Villa, Andrey S. Klymchenko, Dominique Bonnet, Iuliia Karpenko

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Organic Chemistry

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Shipworm symbiosis ecology-guided discovery of an antibiotic that kills colistin-resistant Acinetobacter

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10.26434/chemrxiv.13215578.v2

Biological and Medicinal Chemistry

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10.26434/chemrxiv.13249559.v1

Organic Chemistry

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Posted

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10.26434/chemrxiv.13249631.v1

Biological and Medicinal Chemistry

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10.26434/chemrxiv.13249643.v1

Inorganic Chemistry

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Physical Chemistry

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10.26434/chemrxiv.13249814.v1

Organic Chemistry

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Analytical Chemistry

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Organometallic Chemistry

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10.26434/chemrxiv.13250420.v1

Catalysis

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Electron Transfer Limitation in Carbon Dioxide Reduction Revealed by Data-Driven Tafel Analysis

Steven M. Brown, Michael Orella, Yung Wei Hsiao, Yuriy Román-Leshkov, Yogesh Surendranath, Martin Z. Bazant, Fikile Brushett

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Materials Science

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10.26434/chemrxiv.13251284.v1

Inorganic Chemistry

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H2S Stability of Metal-Organic Frameworks: A Computational Assessment

Pengbo Lyu, Guillaume Maurin

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10.26434/chemrxiv.13251356.v1

Theoretical and Computational Chemistry

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Rationalizing Viral Drug Target Identification Using Computational Approaches : The SARS-CoV-2 Spike Glycoprotein S Case Study

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Theoretical and Computational Chemistry

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Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

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Theoretical and Computational Chemistry

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Tapping the Unexplored Potential of Marine Fungi and Edible Mushrooms for in Silico Screening of Anti-Viral Bioactive Compounds Against SARS-CoV-2 for Rapid Development of Nutraceuticals

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Catalysis

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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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Inorganic Chemistry

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Chemical Education

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Polymer Science

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Materials Chemistry

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Catalysis

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Theoretical and Computational Chemistry

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Materials Science

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Physical Chemistry

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Polymer Science

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Theoretical and Computational Chemistry

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Yumiao Ma

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Physical Chemistry

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Energy

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Biological and Medicinal Chemistry

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Physical Chemistry

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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Theoretical and Computational Chemistry

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Organic Chemistry

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Analytical Chemistry

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Theoretical and Computational Chemistry

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Matthew Hennefarth, Anastassia N. Alexandrova

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Physical Chemistry

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Physical Chemistry

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Physical Chemistry

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Posted

Nov 23, 2020

10.26434/chemrxiv.13270553.v1

Organic Chemistry

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Double-Helix Supramolecular Nanofibers Assembled from Negatively Curved Nanographenes

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Materials Science

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Physical Chemistry

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Salt Dependent Mesoscopic Model for RNA with Multiple Strand Concentrations

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Posted

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Organic Chemistry

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Theoretical and Computational Chemistry

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Alain C. Vaucher, Philippe Schwaller, Teodoro Laino

Posted

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Organic Chemistry

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Posted

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Materials Chemistry

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Theoretical and Computational Chemistry

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Working Paper

Atomically Dispersed Iridium on MgO(111) Nanosheets Catalyze Benzene-Ethylene Coupling towards Styrene

Pengxin Liu, xing huang, Deni Mance, Christophe Copéret

Posted

Nov 24, 2020

10.26434/chemrxiv.13280408.v1

Physical Chemistry

Working Paper

Unknown Knowns: Case Studies in Uncertainties in the Computation of Thermochemical Parameters

John Simmie

Posted

Nov 25, 2020

10.26434/chemrxiv.13280471.v1

Theoretical and Computational Chemistry

Working Paper

A Quick Policy to Filter Reactions Based on Feasibility in AI-Guided Retrosynthetic Planning

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Posted

Nov 25, 2020

10.26434/chemrxiv.13280495.v1

Organic Chemistry

Working Paper

Ultra-Low Molecular Weight Photoswitchable Hydrogelators

Fayaz Larik, Lucy Fillbrook, Sandra Nurttila, Adam D Martin, Rhiannon P. Kuchel, Karrar Al Taief, Mohan Bhadbhade, Jonathon Beves, Pall Thordarson

Posted

Nov 25, 2020

10.26434/chemrxiv.12950858.v4

Organic Chemistry

Working Paper

Consecutive Photocatalysis vs Electro-Photocatalysis. Excitation of Radical Anions of Naphthalene Diimides.

Sofia Caby, Lydia M. Bouchet, Juan E. Argüello, Roberto A. Rossi, Javier Bardagi

Posted

Nov 25, 2020

10.26434/chemrxiv.13208063.v3

Organic Chemistry

Working Paper

An All-Photonic Molecular Amplifier and Binary Flip-flop

Thomas MacDonald, Timothy Schmidt, Jonathon Beves

Posted

Nov 25, 2020

10.26434/chemrxiv.13277855.v2

Polymer Science

Working Paper

Melt-Polymerization of Acrylamide Initiated by Nucleophiles: A Route Towards Highly Branched and Amorphous Polyamide 3

David Edinger, Hansjörg Weber, Ema Žagar, David Pahovnik, Christian Slugovc

Posted

Nov 25, 2020

10.26434/chemrxiv.13281194.v1

Catalysis

Working Paper

Photoelectrocatalytic Cross-Dehydrogenative Coupling of Unactivated Aliphatic Hydrogen Donors with Benzothiazoles: Synthetic Applications and Mechanistic Insights

Luca Capaldo, Lorenzo L. Quadri, Daniele Merli, Davide Ravelli

Posted

Nov 25, 2020

10.26434/chemrxiv.13281182.v1

Theoretical and Computational Chemistry

Working Paper

STopTox: An In-Silico Alternative to Animal Testing for Acute Systemic and TOPical TOXicity

Joyce V. V. B. Borba, Vinicius Alves, Rodolpho Braga, Daniel Korn, Kirsten Overdahl, Arthur C. Silva, Steven Hall, Erik Overdahl, Judy Strickland, DAvid Allen, Nicole Kleinstreuer, Carolina Andrade, Eugene Muratov, Alexander Tropsha

Posted

Nov 25, 2020

10.26434/chemrxiv.13283930.v1

Organic Chemistry

Working Paper

Highly Chemoselective Synthesis of Hindered Amides via Cobalt-Catalyzed Intermolecular Oxidative Hydroamidation

Yun-Nian Yin, Rui-Qi Ding, Dong-Chen Ouyang, Qing Zhang, Rong Zhu

Posted

Nov 25, 2020

10.26434/chemrxiv.13285484.v1

Organic Chemistry

Working Paper

Engender Persistent Organic Room-Temperature Phosphorescence by Trace Ingredient Incorporation

Bingbing Ding, Liangwei Ma, Zizhao Huang, Xiang Ma, He Tian

Posted

Nov 25, 2020

10.26434/chemrxiv.13285589.v1

Physical Chemistry

Working Paper

Improved Description of Charge Transfer Potential Energy Surfaces via Spin-Component Scaled CC2 and ADC(2) Methods

Attila Tajti, Balázs Kozma, Péter Szalay

Posted

Nov 25, 2020

10.26434/chemrxiv.13173176.v2

Biological and Medicinal Chemistry

Working Paper

Measuring the Concentration of Protein Nanoparticles Synthesized by Desolvation Method: Comparison of Bradford Assay, BCA Assay, hydrolysis/UV Spectroscopy and Gravimetric Analysis

Pavel Khramtsov, Tatyana Kalashnikova, Maria Bochkova, Maria Kropaneva, Valeria Timganova, Svetlana A. Zamorina, Mikhail B. Rayev

Posted

Nov 26, 2020

10.26434/chemrxiv.13285712.v1

Materials Science

Working Paper

Simple Acridan-Based Multi-Resonance Structures Enable Highly-Efficient Narrowband Green TADF Electroluminescence

pengcheng jiang, Lisi Zhan, Xiaosong Cao, Xialei Lv, Shaolong Gong, Changjiang Zhou, Zhongyan Huang, Fan Ni, Yang Zou, Chuluo Yang

Posted

Nov 26, 2020

10.26434/chemrxiv.13285847.v1

Materials Science

Working Paper

Cooperative Light-Induced Breathing of Soft Porous Crystals via Azobenzene Buckling

Simon Krause, Jack D. Evans, Volodymyr Bon, Stefano Crespi, Wojciech Danowski, Wesley R Browne, Sebastian Ehrling, Francesco Walenszus, Dirk Wallacher, Nico Grimm, Daniel D. Többens, Manfred S. Weiss, Stefan Kaskel, Ben L. Feringa

Posted

Nov 26, 2020

10.26434/chemrxiv.13286009.v1

Organic Chemistry

Working Paper

RetroPrime: A Chemistry-Inspired and Transformer-based Method for Retrosynthesis Predictions

Xiaorui Wang, Jiezhong Qiu, Yuquan Li, Guangyong Chen, Huanxiang Liu, Ben Liao, Chang-Yu Hsieh, Xiaojun Yao

Posted

Nov 26, 2020

10.26434/chemrxiv.12971942.v2

Inorganic Chemistry

Working Paper

Frustrated Flexibility in Metal-Organic Frameworks

Roman Pallach, Julian Keupp, Kai Terlinden, Louis Frentzel-Beyme, Marvin Kloß, Andrea Machalica, Julia Kotschy, Suresh K. Vasa, Philip A. Chater, Christian Sternemann, Michael T. Wharmby, Rasmus Linser, Rochus Schmid, Sebastian Henke

Posted

Nov 26, 2020

10.26434/chemrxiv.13286312.v1

Physical Chemistry

Working Paper

Zero-field NMR J-Spectroscopy of Organophosphorus Compounds

Seyma Alcicek, Piotr Put, Vladimir Kontul, Szymon Pustelny

Posted

Nov 26, 2020

10.26434/chemrxiv.13286477.v1

Theoretical and Computational Chemistry

Working Paper

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond

Posted

Nov 26, 2020

10.26434/chemrxiv.13286741.v1

Inorganic Chemistry

Working Paper

Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq)

Man Nguyen Thi Hong, Ondrej Tichacek, Hector Martinez-Seara, Philip E. Mason, Pavel Jungwirth

Posted

Nov 26, 2020

10.26434/chemrxiv.13286723.v1

Theoretical and Computational Chemistry

Working Paper

Covalent and Non-Covalent Binding Free Energy Calculations for Peptidomimetic Inhibitors of SARS-CoV-2 Main Protease

Ernest Awoonor-Williams, Abd Al-Aziz A. Abu-Saleh

Posted

Nov 26, 2020

10.26434/chemrxiv.13288463.v1

Physical Chemistry

Working Paper

The Shape of Water in Zeolites and Its Impact on Epoxidation Catalysis

Daniel Bregante, Matthew Chan, Jun Zhi Tan, E. Zeynep Ayla, Christopher P. Nicholas, Diwakar Shukla, David Flaherty

Posted

Nov 26, 2020

10.26434/chemrxiv.13288805.v1

Theoretical and Computational Chemistry

Working Paper

COVID-19 Knowledge Extractor (COKE): A Tool and a Web Portal to Extract Drug - Target Protein Associations from the CORD-19 Corpus of Scientific Publications on COVID-19

Daniel Korn, Vera Pervitsky, Tesia Bobrowski, Vinicius Alves, Charles Schmitt, Cristopher Bizon, Nancy Baker, Rada Chirkova, Artem Cherkasov, Eugene Muratov, Alexander Tropsha

Posted

Nov 26, 2020

10.26434/chemrxiv.13289222.v1

Polymer Science

Working Paper

Characterization of a Library of Vitamin A-Functionalized Polymethacrylate-Based Nanoparticles for siRNA Delivery

Paul Klemm, Sophie Huschke, Marko Rodewald, Nadia Ehteshamzad, Mira Behnke, Xinyue Wang, Gizem Cinar, Ivo Nischang, Stephanie Hoeppener, Christine Weber, Adrian Press, Christiane Höppener, Tobias Meyer, Volker Deckert, Michael Schmitt, Jürgen Popp, Michael Bauer, Stephanie Schubert

Posted

Nov 26, 2020

10.26434/chemrxiv.13289336.v1

Catalysis

Working Paper

Interfacial Hydroxyl Promotes the Reduction of 4 Nitrophenol by Ag-Based Catalysts Confined in Dendritic Mesoporous Silica Nanospheres

Xiao-Dan Hu, Bingqian Shan, Ran Tao, Taiqun Yang, Kun Zhang

Posted

Nov 27, 2020

Archive November 2020

Conducting PEEK Nanocomposites with Electrophoretically Deposited Bioactive Coating for Bone Tissue Regeneration and Multi-Modal Therapeutic Applications

Pillar[5]arene-Modified Gold Nanorods as Nanocarriers for Multi-Modal Imaging-Guided Synergistic Photodynamic-Photothermal Therapy

The Devil is in the Defects: Electronic Conductivity in Solid Electrolytes

Heat Generation in Electric Double Layer Capacitors with Neat and Diluted Ionic Liquid Electrolytes Under Large Potential Window Between 5 and 80°C

On the Crystal Chemistry of Inorganic Nitrides: Crystal-Chemical Parameters, Bonding Behavior, and Opportunities in the Exploration of Their Compositional Space

Operando Calorimetry Informs the Origin of Rapid Rate Performance in Microwave-Prepared TiNb2O7 Electrodes

Discovery of cellular substrates of human RNA decapping enzyme Dcp2 using a stapled bicyclic peptide inhibitor

Click Activated Protodrugs Against Cancer Increase the Therapeutic Potential of Chemotherapy through Local Capture and Activation

Kinetic Molecular Cationic Control of Defect-Induced Broadband Light Emission in 2D Hybrid Lead Iodide Perovskites

Photocatalytic (Hetero)Arylation of C(sp3)–H Bonds with Carbon Nitride

Time-Resolved Spectroscopy of Photo-Induced Electron Transfer in Dinuclear and Tetranuclear Fe/Co Prussian Blue Analogues

Electron-Reservoir Effect on a Perylene Diimide Tethered Rhenium Bipyridine Complex for CO2 Reduction

Defects Formation and Amorphization of Zn-MOF-74 Crystals by Post-Synthetic Interactions with Bidentate Adsorbates

Efficient Polymer-Mediated Delivery of Ribonucleoprotein Payloads Through Combinatorial Design & Parallelized Experimentation

Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

1H NMR Spectrum: A Team-Based Tabletop Game for Molecular Structure Elucidation

A Photochemical Strategy for Carbon Isotope Exchange with CO2

Enabling Highly (R)-Enantioselective Epoxidation of Styrene by Engineering Unique Non-Natural P450 Peroxygenases

Quaternary Charge-Transfer Complex Enables Photoenzymatic In-termolecular Hydroalkylation of Olefins

Delocalized Metal-Oxygen π-Redox Is the Origin of Anomalous Non-Hysteretic Capacity in Li-Ion and Na-Ion Cathode Materials

Design of a Small-Scale Supercritical Water Oxidation Reactor. Part I: Experimental Performance and Characterization

High-Pressure Nucleation of Low-Density Polymorphs

Transformer: Linking Atom Mapping and Neural Machine Translation

The Untargeted Capability of NMR Recognizes Adulterated Natural Products

1-(Aminomethyl)-Trans-Cyclooct-4-Ene, a New TCO Derivative for Target Visualization and Target Engagement Measurement in Cells

Tumor Necrosis Factor Alpha Converting Enzyme (TACE) as Possible Therapeutic Target in SARS-CoV-2 Induced Acute Respiratory Distress Syndrome (ARDS)

The Impact of Hydrogen Valence on Its Bonding and Transport in Molten Fluoride Salts

Strong Electronic Coupling of Graphene Nanoribbons onto Basal Plane of Glassy Carbon Electrode

A Straightforward Methodology to Overcome Solubility Challenges for N-Terminal Cysteinyl Peptide Segments Used in Native Chemical Ligation

Global Diastereoconvergence in the Ireland–Claisen Rearrangement of Isomeric Enolates: Synthesis of Tetrasubstituted -Amino Acids

Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling

In Silico Probing Ca2+ and Zn2+ Permeable Transmembrane 4Aβ1-42 Barrel

Machine Learning Enables Highly Accurate Predictions of Photophysical Properties of Organic Fluorescent Materials: Emission Wavelengths and Quantum Yields

In Silico Exploration of Efficacious Inhibitors for SARS-CoV-2’s Papain-like Protease

X-Ray Excited Luminescence Spectroscopy and Imaging with NaGdF4:Eu and Tb

Squeezing out the Catalysts: The Disulphide Bond Exchange in Aryl Disulphides at High Hydrostatic Pressure

Data-science driven autonomous process optimization

Multiple Objects Interacting with a Solidification Front

Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

Liquid-Phase Exfoliation of Poly(Dicarbon Monofluoride) (C2F)n

Modification of TiO2 with Metal Chalcogenide Nanoclusters for Hydrogen Evolution

Aryl-substituted Triarsiranes: Synthesis and Reactivity

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

Metal-Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends.

Non-Faradaic Promotion of Ethylene Hydrogenation Under Oscillating Potentials

Surface Ligand Removal in Atomic Layer Deposition of GaN Using Triethylgallium

Guest Size Limitation in Metal-Organic Framework Crystal-Glass Composites

Insilico Identification of Potential Antivirals and Molecular Dynamics Against SARS-CoV2 Main Protease and RBD of Spike Protein

Collaborative Virtual Screening to Elaborate an Imidazo[1,2-A]pyridine Hit Series for Visceral Leishmaniasis

Effect of the Air-Water Interface on the Conformation of Amyloid Beta

Ground-State Destabilization by Active-Site Hydrophobicity Controls the Selectivity of a Cofactor- Free Decarboxylase

Are Losartan and Imatinib Effective Against SARS-CoV2 Pathogenesis? a Pathophysiologic-Based in Silico Study

Harnessing Photoelectrochemistry for Wastewater Nitrate Treatment Coupled with Resource Recovery

Identification of Potential Phytochemical Inhibitors as Promising Therapeutics Against SARS-CoV-2 and Molecular Dynamics Simulation

Polymer Endgroup Control Through a Trifunctional Cobalt-Mediated Radical Polymerization: New Avenues for Synthesising Protein Conjugates

RetroXpert: Decompose Retrosynthesis Prediction Like A Chemist

Synthesis and Catalytic Applications of Ultrasmall Copper Nanoparticles Using Aloe Vera Plant Extract

Mechanochemical Prebiotic Peptide Bond Formation

Development of a Simple Removable Aliphatic Template for Remote Meta-Selective C−H Functionalization: Experimental and Computational Studies

A Molecular Dynamics Study on the Mechanism of Adsorption of Phenol and P-Nitrophenol on Kaolinite Surface

Hexacoordinated Gallium(III) Triazenide Precursor for Epitaxial Gallium Nitride by Atomic Layer Deposition

Efficient C3-alkylsulfenylation of indoles under mild conditions using Lewis acid-activated 8-quinolinethiosulfonates.

Upconversion in Molecular Hetero-Nonanuclear Lanthanide Clusters in Solution

A Facile Modular Addition Approach to Size Control in the Synthesis of Oxo Bridged Phosphazane Macrocycles

Sol–Gel Processing of Water-Soluble Carbon Nitride Enables High-Performance Photoanodes

Mass Spectrometry Imaging of Diclofenac and Its Metabolites in Tissues Using Nanospray Desorption Electrospray Ionization.

Tuning the Performance of Aqueous Organic Redox Flow Batteries from First Principles

Photo-Electrochemical Treatment of Disperse Blue1 Dyes in Simulated Textile Effluent: Parameter Optimization Method

The Activation Efficiency of Mechanophores Can Be Modulated by Adjacent Polymer Composition

Modulation of Crystallinity and Optical Properties in Composite Materials Combining Iron Oxide Nanoparticles and Dye-Containing Covalent Organic Frameworks

An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials

Iron Catalyzed α-C-H Cyanation of Simple and Complex Tertiary Amines

DNA Functionality with Photoswitchable Hydrazone Cytidine

Local Spin and Open Quantum Systems: Clarifying Misconceptions, Unifying Approaches

Collaborative Profile-QSAR: A Natural Platform for Building Collaborative Models Among Competing Companies

High-Throughput Discovery of Hf Promotion on the Formation of Hcp Co and Fischer-Tropsch Activity

Unlocking the Potential of Single Atoms Loaded Geobacter Hybrid Catalyst as Bifunctional Electrocatalyst for Water Splitting

Mapping the Electronic Structure of Polypyrrole with Image-Based Electrochemical Scanning Tunnelling Spectroscopy

Total Synthesis of Tiacumicin B: Study of the Challenging β-Selective Glycosylations