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Theoretical and Computational Chemistry

Working Paper

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Stefan Grimme

Version undefined posted 01 February 2019

Posted

Feb 01, 2019

10.26434/chemrxiv.7660532.v1

Polymer Science

Working Paper

Fast and Selective Post-Polymerization Modification of Conjugated Polymers Using Dimethyldioxirane

Emmanuel Reichsöllner, Adam Creamer, Shengyu Cong, Abby Casey, Simon Eder, Martin Heeney, Florian Glöcklhofer

Version undefined posted 01 February 2019

Posted

Feb 01, 2019

10.26434/chemrxiv.7660547.v1

Earth, Space, and Environmental Chemistry

Working Paper

Energy-Efficient CO2 Capture from Flue Gas by Absorption with Amino Acids and Crystallization with a Bis-Iminoguanidine

Radu Custelcean, Kathleen A. Garrabrant, Neil Williams, Erick Holguin, Flavien M. Brethomé, Costas Tsouris

Version undefined posted 04 February 2019

Posted

Feb 04, 2019

10.26434/chemrxiv.7663289.v1

Organic Chemistry

Working Paper

Nickel-Catalyzed Cross Coupling of Umpolung Carbonyls and Alkyl Halides

Dianhu Zhu, Leiyang Lv, Zihang Qiu, Chao-Jun Li

Version undefined posted 04 February 2019

Posted

Feb 04, 2019

10.26434/chemrxiv.7665122.v1

Theoretical and Computational Chemistry

Working Paper

Theoretical Investigations of Photoionization Efficiency of Naphthalene

Chih-Hao Chin, Tong Zhu, John ZH Zhang

Version undefined posted 04 February 2019

Posted

Feb 04, 2019

10.26434/chemrxiv.7665620.v1

Theoretical and Computational Chemistry

Working Paper

Formation Mechanism of a Nonterrestrial C6H Radical: An Ab Initio/RRKM Study on the Reaction of Tetracarbon with Acetylene

Tong Zhu, Chih-Hao Chin, John ZH Zhang

Version undefined posted 04 February 2019

Posted

Feb 04, 2019

10.26434/chemrxiv.7665623.v1

Organometallic Chemistry

Working Paper

Rhodium(I)-Catalysed Aryl C–H Carboxylation of 2-Arylanilines with CO2

yuzhen gao, Zhihua Cai, Shangda Li, Gang Li

Version undefined posted 04 February 2019

Posted

Feb 04, 2019

10.26434/chemrxiv.7666733.v1

Theoretical and Computational Chemistry

Working Paper

Validation of AMBER/GAFF for Relative Free Energy Calculations

Lin Song, Tai-Sung Lee, Chun Zhu, Darrin M. York, Kenneth M. Merz Jr.

Version undefined posted 04 February 2019

Posted

Feb 04, 2019

10.26434/chemrxiv.7653434.v1

Physical Chemistry

Working Paper

Zero-Field Nuclear Magnetic Resonance of Chemically Exchanging Systems

Danila Barskiy, Michael C. D. Tayler, Irene Marco-Rius, John Kurhanewicz, Daniel B. Vigneron, Sevil Cikrikci, Ayca Aydogdu, Moritz Reh, Andrey Pravdivtsev, Jan-Bernd Hövener, John W. Blanchard, Teng Wu, Dmitry Budker, Alexander Pines

Version undefined posted 05 February 2019

Posted

Feb 05, 2019

10.26434/chemrxiv.7658372.v2

Biological and Medicinal Chemistry

Working Paper

What Accounts for the Different Function in Photolyases and Cryptochromes: A Computational Study of Critical Events in the Protein Active Site

Daniel Holub, Thilo Mast, Tomáš Kubař, Marcus Elstner, Natacha Gillet

Version undefined posted 05 February 2019

Posted

Feb 05, 2019

10.26434/chemrxiv.7660409.v1

Theoretical and Computational Chemistry

Working Paper

Malleable parallelism with minimal effort for maximal throughput and maximal hardware load.

Florian Spenke, Karsten Balzer, Sascha Frick, Bernd Hartke, Johannes M. Dieterich

Version undefined posted 05 February 2019

Posted

Feb 05, 2019

10.26434/chemrxiv.5809848.v2

Organic Chemistry

Working Paper

Controlling Quantum Interference by Regulating Charge on the Bridging N Atom of Pyrrolodipyridine Molecular Junctions

Saman Naghibi, Ali K. Ismael, Andrea Vezzoli, Mohsin K. Al-Khaykanee, Xijia Zheng, Iain Grace, Donald Bethell, Simon Higgins, Colin Lambert, Richard Nichols

Version undefined posted 05 February 2019

Posted

Feb 05, 2019

10.26434/chemrxiv.7667495.v1

Biological and Medicinal Chemistry

Working Paper

GoldLeish: gold(I) Complexes as Oral Drug Candidates to Treat Leishmaniasis are Potent Trypanothione Reductase Inhibitors and Exert in vivo Efficacy

Luiza Tunes, Roberta Morato, Adriana Garcia, Joana Chaves, Tharcilla Aglio, Vinicius Schmitz, Mário Steindel, José Dias Correa-Junior, Helio Dos Santos, Frédéric Frézard, Mauro Almeida, Heveline Silva, Nilmar Moretti, Andre Barros, Rubens Monte-Neto

Version undefined posted 05 February 2019

Posted

Feb 05, 2019

10.26434/chemrxiv.7655918.v1

Physical Chemistry

Working Paper

Single Oxygen Molecule Sensitivity of Organolead Halide Perovskite Photoluminescence

Juvinch R. Vicente, Ali Rafiei Miandashti, Kurt Waldo E. Sy Piecco, Joseph R. Pyle, Martin E. Kordesch, Jixin Chen

Version undefined posted 06 February 2019

Posted

Feb 06, 2019

10.26434/chemrxiv.7666292.v1

Materials Science

Working Paper

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

Mohammad Atif Faiz Afzal, Mojtaba Haghighatlari, Sai Prasad Ganesh, Chong Cheng, Johannes Hachmann

Version undefined posted 06 February 2019

Posted

Feb 06, 2019

10.26434/chemrxiv.7670903.v1

Analytical Chemistry

Working Paper

Kinetics of Formic Acid Decomposition in Subcritical and Supercritical Water - A Raman Spectroscopic Study

Brian Pinkard, David Gorman, Elizabeth Rasmussen, John Kramlich, Per G. Reinhall, Igor V. Novosselov

Version undefined posted 06 February 2019

Posted

Feb 06, 2019

10.26434/chemrxiv.7675928.v1

Physical Chemistry

Working Paper

Order Parameters, Orientational Distribution Functions and Heliconical Tilt Angles of Oligomeric Liquid Crystals

Richard Mandle, John W. Goodby

Version undefined posted 06 February 2019

Posted

Feb 06, 2019

10.26434/chemrxiv.7679864.v1

Organic Chemistry

Working Paper

A DNA-Encoded Macrocycle Library that Resembles Natural Macrocycles

Cedric Stress, Basilius Sauter, Lukas A. Schneider, Timothy Sharpe, Dennis G. Gillingham

Version undefined posted 06 February 2019

Posted

Feb 06, 2019

10.26434/chemrxiv.7679984.v1

Materials Science

Working Paper

Investigation of Azo-cop-2 as a Photo-responsive Low-energy Co2 Adsorbent and Porous Filler in Mixed Matrix Membranes for Co2/N2 Separation

Siyao Li, Nicholaus Prasetya, Bradley P. Ladewig

Version undefined posted 07 February 2019

Posted

Feb 07, 2019

10.26434/chemrxiv.7593902.v2

Biological and Medicinal Chemistry

Working Paper

Synthetic bPNAs as Allosteric Triggers of Hammerhead Ribozyme Catalysis

Dennis Bong, Yufeng Liang, Jie Mao

Version undefined posted 07 February 2019

Posted

Feb 07, 2019

10.26434/chemrxiv.7680137.v1

Theoretical and Computational Chemistry

Working Paper

Interactions Between the Aryldiazonium Cations and Graphene Oxide – a DFT Study

Avni Berisha

Version undefined posted 07 February 2019

Posted

Feb 07, 2019

10.26434/chemrxiv.7687427.v1

Materials Science

Working Paper

Mechanochemistry Enables Targeted Synthesis of Mixed-Metal Microporous Metal-Organic Frameworks Using Pre-Assembled Precursors

Ghada Ayoub, Bahar Karadeniz, Ashlee J. Howarth, Omar Farha, Ivica Đilović, Luzia S. Germann, Robert E. Dinnebier, Krunoslav Užarević, Tomislav Friscic

Version undefined posted 07 February 2019

Posted

Feb 07, 2019

10.26434/chemrxiv.7684043.v1

Physical Chemistry

Working Paper

Why Electrochromism in Li4ti5o12 Differs in the Visible and Infrared Spectrum

MENG LI, Tim Gould, Zhong Su, Shanqing Zhang

Version undefined posted 07 February 2019

Posted

Feb 07, 2019

10.26434/chemrxiv.7685651.v1

Analytical Chemistry

Working Paper

Practical Implications of Using a Solid Electrolyte in Batteries with Sodium Anode: A Combined X-ray Tomography and Model-based Study

Ronja Haas, Constantin Pompe, Markus Osenberg, André Hilger, Ingo Manke, Boris Mogwitz, Urmimala Maitra, Daniel Langsdorf, Daniel Schröder

Version undefined posted 07 February 2019

Posted

Feb 07, 2019

10.26434/chemrxiv.7687265.v1

Analytical Chemistry

Working Paper

Native Ion Mobility Mass Spectrometry: when Gas Phase Ion Structures Depend on the Electrospray Charging Process

Nina A. Khristenko, Jussara Amato, Sandrine Livet, Bruno Pagano, Antonio Randazzo, Valerie Gabelica

Version undefined posted 08 February 2019

Posted

Feb 08, 2019

10.26434/chemrxiv.7500617.v2

Materials Science

Working Paper

Evaluation of Industrial Routes to Vinyl Chloride According to Material and Energy Efficiency Green Metrics Analysis

john andraos

Version undefined posted 08 February 2019

Posted

Feb 08, 2019

10.26434/chemrxiv.7688183.v1

Catalysis

Working Paper

[Co(TPP)]-Catalyzed Formation of Substituted Piperidines

Bas de Bruin, Marianne Lankelma, Astrid M. Olivares

Version undefined posted 08 February 2019

Posted

Feb 08, 2019

10.26434/chemrxiv.7688396.v1

Theoretical and Computational Chemistry

Working Paper

Towards Prediction of Non-Radiative Decay Pathways in Organic Compounds I: The Case of Naphthalene Quantum Yields

Alexander Kohn, Zhou Lin, Troy Van Voorhis

Version undefined posted 08 February 2019

Posted

Feb 08, 2019

10.26434/chemrxiv.7689092.v1

Organometallic Chemistry

Working Paper

Mixed-Carbene Cyclometalated Iridium Complexes with Saturated Blue Luminescence

Hanah Na, Louise Cañada, Thomas Teets

Version undefined posted 08 February 2019

Posted

Feb 08, 2019

10.26434/chemrxiv.7691933.v1

Biological and Medicinal Chemistry

Working Paper

7-Hydroxymitragynine is an Active Metabolite of Mitragynine and a Key Mediator of its Analgesic Effects

Andrew Kruegel, Rajendra Uprety, Steve Grinnell, Cory Langreck, Elizabeth Pekarskaya, Valerie Le Rouzic, Michael Ansonoff, Madalee M. Gassaway, John E. Pintar, Gavril W. Pasternak, Jonathan A. Javitch, Susruta Majumdar, Dalibor Sames

Version undefined posted 08 February 2019

Posted

Feb 08, 2019

10.26434/chemrxiv.7692710.v1

Catalysis

Working Paper

Di-Palladium Complexes are Active Catalysts for Mono-N-Protected Amino Acid Accelerated Enantioselective C-H Functionalization

Joseph Gair, Brandon E. Haines, Alexander S. Filatov, Djamaladdin G. Musaev, Jared C. Lewis

Version undefined posted 11 February 2019

Posted

Feb 11, 2019

10.26434/chemrxiv.7665734.v2

Biological and Medicinal Chemistry

Working Paper

Long-wavelength Fluorophores for Voltage Sensing

Gloria Ortiz, Pei Liu, Su Naing, Vikram Muller, Evan Miller

Version undefined posted 11 February 2019

Posted

Feb 11, 2019

10.26434/chemrxiv.7663124.v2

Materials Science

Working Paper

Nanoscale Metamaterials: Meta-MOFs and Framework Materials with Anomalous Behavior

François-Xavier Coudert, Jack D. Evans

Version undefined posted 11 February 2019

Posted

Feb 11, 2019

10.26434/chemrxiv.7415249.v2

Biological and Medicinal Chemistry

Working Paper

Cofactor Analogues as Active Site Probes in Lysine Acetyltransferases

Roman P. Simon, Tobias Rumpf, Vaida Linkuvienė, Daumantas Matulis, Asifa Akhtar, Manfred Jung

Version undefined posted 11 February 2019

Posted

Feb 11, 2019

10.26434/chemrxiv.7410659.v2

Earth, Space, and Environmental Chemistry

Working Paper

Selective Hydrodefluorination of Hexafluoropropene to  Industrially Relevant Hydrofluoroolefins

Mark Crimmin, Andrew J. P. White, Nicholas A. Phillips

Version undefined posted 11 February 2019

Posted

Feb 11, 2019

10.26434/chemrxiv.7699970.v1

Physical Chemistry

Working Paper

Simulating Redox Potentials of Biomolecules: the Case of Cryptochrome 1 from Arabidopsis thaliana

Ruslan N. Tazhigulov, Pradeep Kumar Gurunathan, Yongbin Kim, Lyudmila V. Slipchenko, Ksenia B. Bravaya

Version undefined posted 11 February 2019

Posted

Feb 11, 2019

10.26434/chemrxiv.7700018.v1

Theoretical and Computational Chemistry

Working Paper

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Joshua Horton, Alice Allen, Leela Dodda, Daniel Cole

Version undefined posted 11 February 2019

Posted

Feb 11, 2019

10.26434/chemrxiv.7247045.v2

Organometallic Chemistry

Working Paper

Interaction of Neutral Donors with Methylaluminoxane

Harmen S. Zijlstra, Anuj Joshi, Mikko Linnolahti, Scott Collins, J Scott McIndoe

Version undefined posted 12 February 2019

Posted

Feb 12, 2019

10.26434/chemrxiv.7701710.v1

Theoretical and Computational Chemistry

Working Paper

Long-Range Entropic Effects on Protein Intrinsically Disordered Regions

Joao Victor de Souza Cunha, Agnieszka K. Bronowska

Version undefined posted 12 February 2019

Posted

Feb 12, 2019

10.26434/chemrxiv.7701278.v1

Theoretical and Computational Chemistry

Working Paper

Click, Zoom, Explore: Interactive 3D (i-3D) Figures in Standard Manuscript PDFs

Sourav Chatterjee, Sooyeon Moon, Amanda Rowlands, Fred Chin, Peter H. Seeberger, Nabyl Merbouh, Kerry Gilmore

Version undefined posted 12 February 2019

Posted

Feb 12, 2019

10.26434/chemrxiv.7701695.v1

Theoretical and Computational Chemistry

Working Paper

Cosolvent Analysis Toolkit (CAT): A Robust Hotspot Identification Platform for Cosolvent Simulations of Proteins to Expand the Druggable Proteome

Francesc Sabanés Zariquiey, Joao Victor de Souza Cunha, Agnieszka K. Bronowska

Version undefined posted 12 February 2019

Posted

Feb 12, 2019

10.26434/chemrxiv.7703540.v1

Organic Chemistry

Working Paper

Experimental and Theoretical Evidence for Nitrogen–Fluorine Halogen Bonding in Silver-Initiated Radical Fluorinations

Ryan Baxter, Alyssa Hua, Sarah Baker, Samantha Bidwell, Hrant Hratchian

Version undefined posted 12 February 2019

Posted

Feb 12, 2019

10.26434/chemrxiv.7703348.v1

Theoretical and Computational Chemistry

Working Paper

Bayesian Optimization for Conformer Generation

Lucian Chan, Geoffrey Hutchison, Garrett Morris

Version undefined posted 12 February 2019

Posted

Feb 12, 2019

10.26434/chemrxiv.7228940.v4

Biological and Medicinal Chemistry

Working Paper

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

Michael Wall, Gaetano Calabró, Christopher I. Bayly, David Mobley, Gregory Warren

Version undefined posted 13 February 2019

Posted

Feb 13, 2019

10.26434/chemrxiv.7492676.v2

Energy

Working Paper

A Stable, Non-corrosive Perfluorinated Pinacolatoborate Mg Electrolyte for Rechargeable Mg Batteries

Jian Luo, Yujing Bi, Liping Zhang, Xiaoyin zhang, Tianbiao Liu

Version undefined posted 13 February 2019

Posted

Feb 13, 2019

10.26434/chemrxiv.7700516.v1

Theoretical and Computational Chemistry

Working Paper

Development of Charge-Augmented Three-Point Water Model (CAIPi3P) for Accurate Simulations of Intrinsically Disordered Proteins

Joao Victor de Souza Cunha, Francesc Sabanes Zariquiey, Agnieszka K. Bronowska

Version undefined posted 13 February 2019

Posted

Feb 13, 2019

10.26434/chemrxiv.7706867.v1

Theoretical and Computational Chemistry

Working Paper

Fully Nonlocal Functionals Along the Adiabatic Connection of Density Functional Theory

Stefan Vuckovic

Version undefined posted 13 February 2019

Posted

Feb 13, 2019

10.26434/chemrxiv.7706957.v1

Biological and Medicinal Chemistry

Working Paper

Dynamism and Cooperativity Essential for Efficient Catalysis in Aspergillus Niger Monoamine Oxidase

Christian Curado-Carballada, Ferran Feixas, Sílvia Osuna

Version undefined posted 13 February 2019

Posted

Feb 13, 2019

10.26434/chemrxiv.7707857.v1

Physical Chemistry

Working Paper

Local Structure and Orientational Ordering in Liquid Bromoform

Jacob J. Shephard, John S. O. Evans, Christoph Salzmann

Version undefined posted 13 February 2019

Posted

Feb 13, 2019

10.26434/chemrxiv.7712258.v1

Organic Chemistry

Working Paper

Taming Combinatorial Explosion of the Formose Reaction via Recursion within Mineral Environments

Leroy Cronin, Stephanie Colón-Santos, Geoffrey Cooper

Version undefined posted 13 February 2019

Posted

Feb 13, 2019

10.26434/chemrxiv.7712225.v1

Organic Chemistry

Working Paper

Emergence of Function and Selection from Recursively Programmed Polymerisation Reactions in Mineral Environments

David Doran, Yousef Abul-Haija, Leroy Cronin

Version undefined posted 13 February 2019

Posted

Feb 13, 2019

10.26434/chemrxiv.7712297.v1

Theoretical and Computational Chemistry

Working Paper

Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments

Leroy Cronin, Vasilios Duros, Jonathan Grizou, Abhishek Sharma, Hessam Mehr, Andrius Bubliauskas, Przemysław Frei, Haralampos N. Miras

Version undefined posted 13 February 2019

Posted

Feb 13, 2019

10.26434/chemrxiv.7712453.v1

Physical Chemistry

Working Paper

Exploring the stochasticity of chemical processes in an automated robotic crystallization platform to generate random numbers

Leroy Cronin, Edward Lee, Juan Manuel Parrilla Gutiérrez, Alon Henson, Euan K. Brechin

Version undefined posted 13 February 2019

Posted

Feb 13, 2019

10.26434/chemrxiv.7712510.v1

Theoretical and Computational Chemistry

Working Paper

A programmable chemical computer with memory and pattern recognition

Leroy Cronin, Juan Manuel Parrilla Gutiérrez, Soichiro Tsuda, Abhishek Sharma, Geoffrey Cooper, Gerardo Aragon-Camarasa, Kevin Donkers

Version undefined posted 13 February 2019

Posted

Feb 13, 2019

10.26434/chemrxiv.7712564.v1

Catalysis

Working Paper

Regio- and Diastereoselective Intermolecular [2+2] Cycloadditions Photocatalyzed by Quantum Dots

Yishu Jiang, Chen Wang, Cameron Rogers, Mohamad S. Kodaimati, Emily Weiss

Version undefined posted 14 February 2019

Posted

Feb 14, 2019

10.26434/chemrxiv.7713632.v1

Nanoscience

Working Paper

Plasmonic Nanocavities Enable Self-Induced Electrostatic Catalysis

Clàudia Climent, Javier Galego, Francisco J. Garcia-Vidal, Johannes Feist

Version undefined posted 14 February 2019

Posted

Feb 14, 2019

10.26434/chemrxiv.7716254.v1

Theoretical and Computational Chemistry

Working Paper

Temperature-Dependent Electronic Structure of Bixbyite α-Mn2O3 and the Importance of a Subtle Structural Change on Oxygen Electrocatalysis

Junais Mokkath, Maryam Jahan, Masahiko Tanaka, Satoshi Tominaka, Joel Henzie

Version undefined posted 14 February 2019

Posted

Feb 14, 2019

10.26434/chemrxiv.7716590.v1

Organic Chemistry

Working Paper

Uncatalysed Oxidative C‒H Amination of 9,10-Dihydro-9-Heteroanthracenes: A Mechanistic Study

Nicolaas P. van Leest, Lars grooten, Jarl Ivar van der Vlugt, Bas de Bruin

Version undefined posted 14 February 2019

Posted

Feb 14, 2019

10.26434/chemrxiv.7718522.v1

Theoretical and Computational Chemistry

Working Paper

Ab Initio Molecular Dynamics Simulations of the Ferroelectric-Paraelectric Phase Transition in Sodium Nitrite

Johannes P. Dürholt, Rochus Schmid

Version undefined posted 14 February 2019

Posted

Feb 14, 2019

10.26434/chemrxiv.7718633.v1

Theoretical and Computational Chemistry

Working Paper

A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

Marta L. Vidal, Xintian Feng, Evgeny Epifanovsky, Anna Krylov, Sonia Coriani

Version undefined posted 15 February 2019

Posted

Feb 15, 2019

10.26434/chemrxiv.7211942.v3

Biological and Medicinal Chemistry

Working Paper

PubChem and ChEMBL Beyond Lipinski

Alice Capecchi, Mahendra Awale, Daniel Probst, Jean-Louis Reymond

Version undefined posted 15 February 2019

Posted

Feb 15, 2019

10.26434/chemrxiv.7650071.v2

Inorganic Chemistry

Working Paper

Synthesis, Characterization, and Post-Synthetic Modification of a Micro/Mesoporous Zirconium-Tricarboxylate Metal-Organic Framework: Towards the Addition of Acid Active Sites

Carolina Ardila-Suárez, Ana María Díaz-Lasprilla, Laura Alejandra Díaz Vaca, Perla B Balbuena, Víctor Gabriel Baldovino Medrano, Gustavo E Ramírez-Caballero

Version undefined posted 15 February 2019

Posted

Feb 15, 2019

10.26434/chemrxiv.7719125.v1

Organic Chemistry

Working Paper

Visible Light-Induced Sulfonylation/Arylation of Styrenes in a Double Radical Three-Component Photoredox Reaction

Benjamin Lipp, Lisa Marie Kammer, Murat Kucukdisli, Adriana Luque, Jonas Kühlborn, Stefan Pusch, Gita Matulevičiūtė, Dieter Schollmeyer, Algirdas Šačkus, Till Opatz

Version undefined posted 15 February 2019

Posted

Feb 15, 2019

10.26434/chemrxiv.7722020.v1

Biological and Medicinal Chemistry

Working Paper

From Inhibition to Degradation: Targeting the Anti-apoptotic Protein Myeloid Cell Leukemia 1(MCL1)

James Papatzimas, Evgueni Gorobets, Ranjan Maity, Mir Ishruna Muniyat, Justin L. MacCallum, Paola Neri, Nizar J. Bahlis, Darren Derksen

Version undefined posted 15 February 2019

Posted

Feb 15, 2019

10.26434/chemrxiv.7722359.v1

Chemical Education

Working Paper

Incorporating Elements of Green and Sustainable Chemistry in General Chemistry via Systems Thinking

Tom Holme

Version undefined posted 15 February 2019

Posted

Feb 15, 2019

10.26434/chemrxiv.7722389.v1

Biological and Medicinal Chemistry

Working Paper

Elucidating the Multiple Roles of Hydration in Protein-Ligand Binding via Layerwise Relevance Propagation and Big Data Analytics

Markus Lill, Ying Yang, Amr Mahmoud, Matthew Masters

Version undefined posted 15 February 2019

Posted

Feb 15, 2019

10.26434/chemrxiv.7723223.v1

Analytical Chemistry

Working Paper

Structure, anion, and solvent effects on cation response in ESI-MS

Isaac Omari, Parmissa Randhawa, Jaiya Randhawa, Jenny Yu, J Scott McIndoe

Version undefined posted 15 February 2019

Posted

Feb 15, 2019

10.26434/chemrxiv.7723226.v1

Analytical Chemistry

Working Paper

Rapid, Refined, and Robust Method for Expression, Purification, and Characterization of Recombinant Human Amyloid-beta M1-42

Priya Prakash, Travis Lantz, Krupal P. Jethava, Gaurav Chopra

Version undefined posted 15 February 2019

Posted

Feb 15, 2019

10.26434/chemrxiv.7725002.v1

Theoretical and Computational Chemistry

Working Paper

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Ola Engkvist, Hongming Chen

Version undefined posted 15 February 2019

Posted

Feb 15, 2019

10.26434/chemrxiv.7725209.v1

Polymer Science

Working Paper

The Influence of Residence Time Distribution on Continuous Flow Polymerization

Marcus Reis, Travis Varner, Frank Leibfarth

Version undefined posted 15 February 2019

Posted

Feb 15, 2019

10.26434/chemrxiv.7726166.v1

Theoretical and Computational Chemistry

Working Paper

Modelling of framework materials at multiple scales: current practices and open questions

Guillaume Fraux, Siwar Chibani, François-Xavier Coudert

Version undefined posted 18 February 2019

Posted

Feb 18, 2019

10.26434/chemrxiv.7322237.v3

Analytical Chemistry

Working Paper

VOCCluster: Untargeted Metabolomics Feature Clustering Approach for Clinical Breath Gas Chromatography - Mass Spectrometry Data

Yaser Alkhalifah, Iain Phillips, Andrea Soltoggio, Kareen Darnley, William H. Nailon, Duncan McLaren, Michael Eddleston, Paul Thomas, Dahlia Salman

Version undefined posted 18 February 2019

Posted

Feb 18, 2019

10.26434/chemrxiv.7728266.v1

Inorganic Chemistry

Working Paper

Pentacarbonylmethylmanganese(I) as a Synthon for Mn(I) Pincer Catalysts

Karthika J. Kadassery, David Lacy

Version undefined posted 18 February 2019

Posted

Feb 18, 2019

10.26434/chemrxiv.7728380.v1

Physical Chemistry

Working Paper

General Trend of Negative Transference Number in Li Salt/Ionic Liquid Mixtures

Nicola Molinari, Jonathan P. Mailoa, Boris Kozinsky

Version undefined posted 18 February 2019

Posted

Feb 18, 2019

10.26434/chemrxiv.7728545.v1

Catalysis

Working Paper

Singlet Oxygen Generation in Classical Fenton Chemistry

Andrew Carrier, Saher Hamid, David Oakley, Ken Oakes, Xu Zhang

Version undefined posted 18 February 2019

Posted

Feb 18, 2019

10.26434/chemrxiv.7730654.v1

Catalysis

Working Paper

Revisiting Glycerol Esterification with Acetic Acid over Amberlyst-35 via Statistically Designed Experiments: Overcoming Transport Limitations

Víctor Gabriel Baldovino Medrano, Karen V. Caballero, Hernando Guerrero-Amaya

Version undefined posted 18 February 2019

Posted

Feb 18, 2019

10.26434/chemrxiv.7731305.v1

Physical Chemistry

Working Paper

Polymer Nucleation under High-Driving Force, Long-Chain Conditions: Heat Release and the Separation of Timescales

Kyle Hall, Simona Percec, Michael Klein

Version undefined posted 19 February 2019

Posted

Feb 19, 2019

10.26434/chemrxiv.7415210.v2

Physical Chemistry

Working Paper

Mesoscopic Ordering of Water Dynamics in Self-Assembled Materials Revealed by Transient VSFG Microscopy

Haoyuan Wang, Wenfan Chen, Jackson Wagner, Wei Xiong

Version undefined posted 19 February 2019

Posted

Feb 19, 2019

10.26434/chemrxiv.7588214.v3

Analytical Chemistry

Working Paper

Photoregulated Fluxional Fluorophores for Live-Cell Super-Resolution Microscopy with No Apparent Photobleaching

Elias A. Halabi, Dorothea Pinotsi, Pablo Rivera-Fuentes

Version undefined posted 19 February 2019

Posted

Feb 19, 2019

10.26434/chemrxiv.7165745.v2

Organic Chemistry

Working Paper

Aldehydes and Ketones Influence Reactivity and Selectivity in Nickel-Catalyzed Suzuki-Miyaura Reactions

Alasdair Cooper, David Leonard, Sonia Bajo, Paul Burton, David Nelson

Version undefined posted 19 February 2019

Posted

Feb 19, 2019

10.26434/chemrxiv.7731716.v1

Physical Chemistry

Working Paper

Molecular Engineering of an Alkaline Naphthoquinone Flow Battery

Liuchuan Tong, Marc-Antoni Goulet, Daniel P. Tabor, Emily F. Kerr, Diana De Porcellinis, Eric M. Fell, Alan Aspuru-Guzik, Roy G. Gordon, Michael J. Aziz

Version undefined posted 19 February 2019

Posted

Feb 19, 2019

10.26434/chemrxiv.7732472.v1

Polymer Science

Working Paper

Nitrile Reduction Reverses the Micropollutant Uptake Selectivity of a Tetrafluoroterephthalonitrile-β-Cyclodextrin Polymer

Max Justin Klemes, Yuhan Ling, Casey Ching, congyue wu, Leilei Xiao, Damian E Helbling, William Dichtel

Version undefined posted 19 February 2019

Posted

Feb 19, 2019

10.26434/chemrxiv.7732685.v1

Biological and Medicinal Chemistry

Working Paper

Cereblon versus VHL: Hijacking E3 Ligases Against Each Other Using PROTACs

Miriam Girardini, Chiara Maniaci, Scott J. Hughes, Andrea Testa, Alessio Ciulli

Version undefined posted 19 February 2019

Posted

Feb 19, 2019

10.26434/chemrxiv.7698185.v2

Materials Science

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Isolation and Characterization of the Unexpected 1-N-Octyloxyperopyrene: A Solution-Processable P-Type Organic Semi-Conductor

Marta Martínez-Abadía, Gabriella Antonicelli, Akinori Saeki, Manuel Melle-Franco, Aurelio Mateo-Alonso

Version undefined posted 20 February 2019

Posted

Feb 20, 2019

10.26434/chemrxiv.7742714.v1

Chemical Education

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Understanding GHS Classification, Chemical Labels and Safety Data Sheets

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Version undefined posted 20 February 2019

Posted

Feb 20, 2019

10.26434/chemrxiv.7742909.v1

Physical Chemistry

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Computational Modeling of Open Framework Silicates: Probing Straight Bond Angles in Ferrierite Reveals Intriguing Links Between Mineralogy, Nanomaterial Science and Technological Applications

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Version undefined posted 21 February 2019

Posted

Feb 21, 2019

10.26434/chemrxiv.7746371.v2

Organic Chemistry

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CO2 or SO2: Should It Stay or Should It Go?

Gabriel dos Passos Gomes, Alexander Wimmer, Joel Smith, Burkhard König, Igor Alabugin

Version undefined posted 21 February 2019

Posted

Feb 21, 2019

10.26434/chemrxiv.7464587.v2

Organic Chemistry

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Merging Chemoenzymatic and Radical-Based Retrosynthetic Logic For Rapid and Modular Synthesis of Oxidized Meroterpenoids

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Version undefined posted 21 February 2019

Posted

Feb 21, 2019

10.26434/chemrxiv.7749824.v1

Nanoscience

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Influence of Interpenetration on the Flexibility of MUV-2

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Version undefined posted 21 February 2019

Posted

Feb 21, 2019

10.26434/chemrxiv.7746266.v1

Organic Chemistry

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Iridium-Catalyzed Silylation of C-H bonds in Unactivated Arenes: A Sterically-Encumbered Phenanthroline Ligand Accelerates Catalysis Enabling New Reactivity

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Version undefined posted 21 February 2019

Posted

Feb 21, 2019

10.26434/chemrxiv.7744175.v1

Organic Chemistry

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Tetraurea macrocycles: aggregation-driven binding of chloride in aqueous solutions

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Version undefined posted 22 February 2019

Posted

Feb 22, 2019

10.26434/chemrxiv.7423175.v3

Theoretical and Computational Chemistry

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Drug Analogs from Fragment Based Long Short-Term Memory Generative Neural Networks

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Version undefined posted 22 February 2019

Posted

Feb 22, 2019

10.26434/chemrxiv.7277354.v2

Theoretical and Computational Chemistry

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Interaction of Hydrogen with Actinide Dioxide (111) Surfaces

James Pegg, Ashley E. Shields, Mark T. Storr, David Scanlon, Nora De Leeuw

Version undefined posted 22 February 2019

Posted

Feb 22, 2019

10.26434/chemrxiv.7533359.v2

Inorganic Chemistry

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Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal–Organic Frameworks for Sarin Decomposition

MohammadReza MomeniTaheri, Christopher J. Cramer

Version undefined posted 22 February 2019

Posted

Feb 22, 2019

10.26434/chemrxiv.7755302.v1

Biological and Medicinal Chemistry

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The Parmodulin NRD-21 is an Allosteric Inhibitor of PAR1 Gq Signaling with Improved Anti-Inflammatory Activity and Stability

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Version undefined posted 22 February 2019

Posted

Feb 22, 2019

10.26434/chemrxiv.7755479.v1

Biological and Medicinal Chemistry

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The Geometry of the Catalytic Active Site in [FeFe]-Hydrogenases is Determined by Hydrogen Bonding and Proton Transfer

Jifu Duan, Stefan Mebs, Moritz Senger, Konstantin Laun, Florian Wittkamp, Joachim Heberle, Thomas Happe, Eckhard Hofmann, Ulf-Peter Apfel, Martin Winkler, Michael Haumann, Sven T. Stripp

Version undefined posted 22 February 2019

Posted

Feb 22, 2019

10.26434/chemrxiv.7756214.v1

Biological and Medicinal Chemistry

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CRISPR-Clear: A Fieldable Detection Procedure for Potential CRISPR-Cas9 Gene Drive Based Bioweapons

Anna C. Nieuwenweg, Martijn M. van Galen, Angelina Horsting, Jorrit W. Hegge, Aldrik Velders, Vittorio Saggiomo

Version undefined posted 22 February 2019

Posted

Feb 22, 2019

10.26434/chemrxiv.7756097.v1

Analytical Chemistry

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A Reduced-Cost Apparatus for Observing Ice Recrystallization Inhibition

Paul Baures, Brian Moore

Version undefined posted 22 February 2019

Posted

Feb 22, 2019

10.26434/chemrxiv.7756421.v1

Organic Chemistry

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Synthesis and Evaluation of α-Amylase and Lipase Inhibitory Activities of Synthetic Coumarin Derivatives

shivaprasad shetty Mangalpady, NV Anil, Anil Kumar HS

Version undefined posted 25 February 2019

Posted

Feb 25, 2019

10.26434/chemrxiv.7756883.v1

Polymer Science

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Self-Assembled Nanostructure Library from Monodisperse Sequence-Defined Oligo(phosphodiester)s

Donatien de Rochambeau, Maciej Barlog, Hassan S. Bazzi, Hanadi Sleiman

Version undefined posted 25 February 2019

Posted

Feb 25, 2019

10.26434/chemrxiv.7757210.v1

Physical Chemistry

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Electrically-Induced Light Emission in Polymer-Stabilized Proton Gradient Systems

Jerzy J. Langer, Ewelina Frąckowiak

Version undefined posted 25 February 2019

Posted

Feb 25, 2019

10.26434/chemrxiv.7757240.v1

Materials Science

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The Different Organization of Water in Zeolite L and Its MOF Mimic

gloria tabacchi, Ettore Fois

Version undefined posted 25 February 2019

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Feb 25, 2019

10.26434/chemrxiv.7761791.v1

Chemical Education

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Hybrid Atomic Orbitals in Organic Chemistry. Part 1: Critique of Formal Aspects

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Version undefined posted 25 February 2019

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Feb 25, 2019

10.26434/chemrxiv.7763141.v1

Chemical Education

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Version undefined posted 25 February 2019

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Feb 25, 2019

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Catalysis

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Electro-Inductive Effect: Using an Electrode as a Functional Group to Control the Reactivity of Molecules with Voltage

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Version undefined posted 25 February 2019

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Feb 25, 2019

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Catalysis

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Electron Donation by Low-Crystalline Ba-La-Ce Oxygen-Deficient Composite Oxide Accumulating on Ru Nanoparticles for Ammonia Synthesis under Mild Conditions

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Version undefined posted 25 February 2019

Posted

Feb 25, 2019

10.26434/chemrxiv.7763657.v1

Organic Chemistry

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Ligand Enabled Nickel-Catalyzed Asymmetric Hydroarylation of Styrenes and 1,3-Dienes with Arylboronic Acids

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Version undefined posted 25 February 2019

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Feb 25, 2019

10.26434/chemrxiv.7764053.v1

Organic Chemistry

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Mild Temperature Copper-Catalyzed Amination of Aryl Halides with Aqueous Ammonia in the Presence of Pyridyldiketone Ligands

Racha Abed Ali Abdine, Anna Walczak, Sultan Abu A Aeash, Gracjan Kurpik, Artur R. Stefankiewicz, Florian Monnier, Marc Taillefer

Version undefined posted 25 February 2019

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Feb 25, 2019

10.26434/chemrxiv.7756886.v2

Materials Science

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Unveiling Pathway Complexity in the Growth of a Spin-Crossover MOF via Engineered Liquid-Liquid Interfacial Reactions

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Version undefined posted 26 February 2019

Posted

Feb 26, 2019

10.26434/chemrxiv.7764842.v1

Biological and Medicinal Chemistry

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Probing the Substrate Promiscuity of Isopentenyl Phosphate Kinase as a Platform for Hemiterpene Analogue Production

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Version undefined posted 26 February 2019

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Feb 26, 2019

10.26434/chemrxiv.7765241.v1

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Autochemistry: A Research Paradigm Based on Artificial Intelligence and Big Data

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Version undefined posted 26 February 2019

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Feb 26, 2019

10.26434/chemrxiv.7264103.v3

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Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

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Version undefined posted 26 February 2019

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Feb 26, 2019

10.26434/chemrxiv.7411553.v3

Materials Science

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Version undefined posted 26 February 2019

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Feb 26, 2019

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Physical Chemistry

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Tenacious Mass Transfer Limitations Drive Catalytic Selectivity during Electrochemical Carbon Dioxide Reduction

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Version undefined posted 26 February 2019

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Feb 26, 2019

10.26434/chemrxiv.7770338.v1

Materials Science

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High-Throughput Assessment of Hypothetical Zeolite Materials for Their Synthesizability and Industrial Deployability

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Version undefined posted 26 February 2019

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Feb 26, 2019

10.26434/chemrxiv.7770758.v1

Theoretical and Computational Chemistry

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Version undefined posted 26 February 2019

Posted

Feb 26, 2019

10.26434/chemrxiv.7762646.v2

Organic Chemistry

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A Solution to Chemical Pseudaminylation via Development of a Bimodal Glycosyl Donor to Enable Highly Stereocontrolled α- and β-Glycosylation

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Version undefined posted 27 February 2019

Posted

Feb 27, 2019

10.26434/chemrxiv.7767194.v1

Biological and Medicinal Chemistry

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Version undefined posted 27 February 2019

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Analytical Chemistry

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A Fast and Sensitive Method Combining Reversed-Phase Chromatography with High Resolution Mass Spectrometry to Quantify 2-Fluoro-2-Deoxyglucose and Its Phosphorylated Metabolite for Determining Glucose Uptake

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Version undefined posted 27 February 2019

Posted

Feb 27, 2019

10.26434/chemrxiv.7771142.v1

Analytical Chemistry

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Confounding contaminants in mass spectrometric reaction monitoring

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Version undefined posted 27 February 2019

Posted

Feb 27, 2019

10.26434/chemrxiv.7488737.v2

Biological and Medicinal Chemistry

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An Improved Free Energy Perturbation FEP+ Sampling Protocol for Flexible Ligand-Binding Domains

Filip Fratev, suman sirimulla

Version undefined posted 27 February 2019

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Feb 27, 2019

10.26434/chemrxiv.6204167.v2

Catalysis

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Vapor-phase Stabilization of Biomass Pyrolysis Vapors Using Mixed-metal Oxide Catalysts

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Version undefined posted 27 February 2019

Posted

Feb 27, 2019

10.26434/chemrxiv.7447877.v2

Physical Chemistry

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Version undefined posted 27 February 2019

Posted

Feb 27, 2019

10.26434/chemrxiv.7480130.v4

Catalysis

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Interpreting the Electrocatalytic Voltammetry of Homogeneous Catalysts by the Foot of the Wave Analysis and Its Wider Implications

Vincent Wang, Ben A Johnson

Version undefined posted 27 February 2019

Posted

Feb 27, 2019

10.26434/chemrxiv.7771217.v1

Organic Chemistry

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Facilitating the Transmetalation Step with Aryl-Zincates in Nickel-Catalyzed Enantioselective Arylation of Secondary Benzylic Halides

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Version undefined posted 27 February 2019

Posted

Feb 27, 2019

10.26434/chemrxiv.7773611.v1

Biological and Medicinal Chemistry

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Expedited Mapping of the Ligandable Proteome Using Fully Functionalized Enantiomeric Probe Pairs

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Version undefined posted 27 February 2019

Posted

Feb 27, 2019

10.26434/chemrxiv.7764638.v1

Organic Chemistry

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Electrochemically Driven, Ni-Catalyzed Aryl Amination: Scope, Mechanism, and Applications

Yu Kawamata, Julien Vantourout, David P. Hickey, Peng Bai, Longrui Chen, Qinglong Hou, Wenhua Qiao, Koushik Barman, Martin A. Edwards, Alberto F. Garrido-Castro, Justine N. deGruyter, Hugh Nakamura, Kyle W. Knouse, Chuanguang Qin, Khalyd J. Clay, Denghui Bao, Chao Li, Jeremy T. Starr, Carmen N. Garcia-Irizarry, Neal Sach, Henry S. White, Matthew Neurock, Shelley D. Minteer, Phil Baran

Version undefined posted 28 February 2019

Posted

Feb 28, 2019

10.26434/chemrxiv.7771493.v1

Organic Chemistry

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(Z)-N'-(1H-Benzo[d]imidazol-2-Yl)-Arylimidamide Adducts of 2-Aminobenzimidazole and Aromatic Nitriles: Structural and Spectroscopic Proof of Regiochemical and Stereochemical Outcomes

Martin Stoermer, Simon Egan, Craig M. Forsyth, Gerard Moloney

Version undefined posted 28 February 2019

Posted

Feb 28, 2019

10.26434/chemrxiv.7777085.v1

Inorganic Chemistry

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First-Principles Study of AlPO4-H3, a Hydrated Aluminophosphate Zeotype Containing Two Different Types of Adsorbed Water Molecules

Michael Fischer

Version undefined posted 28 February 2019

Posted

Feb 28, 2019

10.26434/chemrxiv.7701044.v2

Organic Chemistry

Working Paper

Thienopyrrolocarbazoles: New Building Blocks for Functional Organic Materials

Dorian Bader, Johannes Fröhlich, Paul Kautny

Version undefined posted 28 February 2019

Posted

Feb 28, 2019

10.26434/chemrxiv.7777343.v1

Organic Chemistry

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Dual-Function Fluorescent Probe for the Detection of Peroxynitrite and Adenosine Triphosphate

Luling Wu, Hai-Hao Han, Yang Wang, Xue Tian, Adam Sedgwick, Steven Bull, Xiao-Peng He, Chusen Huang, Tony James, Jonathan L. Sessler

Version undefined posted 28 February 2019

Posted

Feb 28, 2019

10.26434/chemrxiv.7777112.v1

Chemical Engineering and Industrial Chemistry

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Modular 3D Printed Compressed Air Driven Continuous-Flow Systems for Chemical Synthesis

Matthew Penny,, Zenobia Rao, Bruno Peniche, Stephen Hilton

Version undefined posted 28 February 2019

Posted

Feb 28, 2019

10.26434/chemrxiv.7781033.v1

Theoretical and Computational Chemistry

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Solvent Molecules Play a Role in an SNAr Reaction

Yumiao Ma

Version undefined posted 28 February 2019

Posted

Feb 28, 2019

10.26434/chemrxiv.7782797.v1

Archive February 2019

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Fast and Selective Post-Polymerization Modification of Conjugated Polymers Using Dimethyldioxirane

Energy-Efficient CO2 Capture from Flue Gas by Absorption with Amino Acids and Crystallization with a Bis-Iminoguanidine

Nickel-Catalyzed Cross Coupling of Umpolung Carbonyls and Alkyl Halides

Theoretical Investigations of Photoionization Efficiency of Naphthalene

Formation Mechanism of a Nonterrestrial C6H Radical: An Ab Initio/RRKM Study on the Reaction of Tetracarbon with Acetylene

Rhodium(I)-Catalysed Aryl C–H Carboxylation of 2-Arylanilines with CO2

Validation of AMBER/GAFF for Relative Free Energy Calculations

Zero-Field Nuclear Magnetic Resonance of Chemically Exchanging Systems

What Accounts for the Different Function in Photolyases and Cryptochromes: A Computational Study of Critical Events in the Protein Active Site

Malleable parallelism with minimal effort for maximal throughput and maximal hardware load.

Controlling Quantum Interference by Regulating Charge on the Bridging N Atom of Pyrrolodipyridine Molecular Junctions

GoldLeish: gold(I) Complexes as Oral Drug Candidates to Treat Leishmaniasis are Potent Trypanothione Reductase Inhibitors and Exert in vivo Efficacy

Single Oxygen Molecule Sensitivity of Organolead Halide Perovskite Photoluminescence

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

Kinetics of Formic Acid Decomposition in Subcritical and Supercritical Water - A Raman Spectroscopic Study

Order Parameters, Orientational Distribution Functions and Heliconical Tilt Angles of Oligomeric Liquid Crystals

A DNA-Encoded Macrocycle Library that Resembles Natural Macrocycles

Investigation of Azo-cop-2 as a Photo-responsive Low-energy Co2 Adsorbent and Porous Filler in Mixed Matrix Membranes for Co2/N2 Separation

Synthetic bPNAs as Allosteric Triggers of Hammerhead Ribozyme Catalysis

Interactions Between the Aryldiazonium Cations and Graphene Oxide – a DFT Study

Mechanochemistry Enables Targeted Synthesis of Mixed-Metal Microporous Metal-Organic Frameworks Using Pre-Assembled Precursors

Why Electrochromism in Li4ti5o12 Differs in the Visible and Infrared Spectrum

Practical Implications of Using a Solid Electrolyte in Batteries with Sodium Anode: A Combined X-ray Tomography and Model-based Study

Native Ion Mobility Mass Spectrometry: when Gas Phase Ion Structures Depend on the Electrospray Charging Process

Evaluation of Industrial Routes to Vinyl Chloride According to Material and Energy Efficiency Green Metrics Analysis

[Co(TPP)]-Catalyzed Formation of Substituted Piperidines

Towards Prediction of Non-Radiative Decay Pathways in Organic Compounds I: The Case of Naphthalene Quantum Yields

Mixed-Carbene Cyclometalated Iridium Complexes with Saturated Blue Luminescence

7-Hydroxymitragynine is an Active Metabolite of Mitragynine and a Key Mediator of its Analgesic Effects

Di-Palladium Complexes are Active Catalysts for Mono-N-Protected Amino Acid Accelerated Enantioselective C-H Functionalization

Long-wavelength Fluorophores for Voltage Sensing

Nanoscale Metamaterials: Meta-MOFs and Framework Materials with Anomalous Behavior

Cofactor Analogues as Active Site Probes in Lysine Acetyltransferases

Selective Hydrodefluorination of Hexafluoropropene to Industrially Relevant Hydrofluoroolefins

Simulating Redox Potentials of Biomolecules: the Case of Cryptochrome 1 from Arabidopsis thaliana

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Interaction of Neutral Donors with Methylaluminoxane

Long-Range Entropic Effects on Protein Intrinsically Disordered Regions

Click, Zoom, Explore: Interactive 3D (i-3D) Figures in Standard Manuscript PDFs

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Bayesian Optimization for Conformer Generation

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A Stable, Non-corrosive Perfluorinated Pinacolatoborate Mg Electrolyte for Rechargeable Mg Batteries

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Fully Nonlocal Functionals Along the Adiabatic Connection of Density Functional Theory

Dynamism and Cooperativity Essential for Efficient Catalysis in Aspergillus Niger Monoamine Oxidase

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Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments

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A programmable chemical computer with memory and pattern recognition

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From Inhibition to Degradation: Targeting the Anti-apoptotic Protein Myeloid Cell Leukemia 1(MCL1)

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