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Archive February 2019

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Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Stefan Grimme
Posted
Feb 01, 2019
10.26434/chemrxiv.7660532.v1
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Emmanuel Reichsöllner, Adam Creamer, Shengyu Cong, Abby Casey, Simon Eder, Martin Heeney, Florian Glöcklhofer
Posted
Feb 01, 2019
10.26434/chemrxiv.7660547.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Radu Custelcean, Kathleen A. Garrabrant, Neil Williams, Erick Holguin, Flavien M. Brethomé, Costas Tsouris
Posted
Feb 04, 2019
10.26434/chemrxiv.7663289.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Cross Coupling of Umpolung Carbonyls and Alkyl Halides

, Authors: Dianhu Zhu, Leiyang Lv, Zihang Qiu, Chao-Jun Li
Posted
Feb 04, 2019
10.26434/chemrxiv.7665122.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Investigations of Photoionization Efficiency of Naphthalene

, Authors: Chih-Hao Chin, Tong Zhu, John ZH Zhang
Posted
Feb 04, 2019
10.26434/chemrxiv.7665620.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Tong Zhu, Chih-Hao Chin, John ZH Zhang
Posted
Feb 04, 2019
10.26434/chemrxiv.7665623.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: yuzhen gao, Zhihua Cai, Shangda Li, Gang Li
Posted
Feb 04, 2019
10.26434/chemrxiv.7666733.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Validation of AMBER/GAFF for Relative Free Energy Calculations

, Authors: Lin Song, Tai-Sung Lee, Chun Zhu, Darrin M. York, Kenneth M. Merz Jr.
Posted
Feb 04, 2019
10.26434/chemrxiv.7653434.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Zero-Field Nuclear Magnetic Resonance of Chemically Exchanging Systems

, Authors: 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
Posted
Feb 05, 2019
10.26434/chemrxiv.7658372.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Daniel Holub, Thilo Mast, Tomáš Kubař, Marcus Elstner, Natacha Gillet
Posted
Feb 05, 2019
10.26434/chemrxiv.7660409.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Florian Spenke, Karsten Balzer, Sascha Frick, Bernd Hartke, Johannes M. Dieterich
Posted
Feb 05, 2019
10.26434/chemrxiv.5809848.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Saman Naghibi, Ali K. Ismael, Andrea Vezzoli, Mohsin K. Al-Khaykanee, Xijia Zheng, Iain Grace, Donald Bethell, Simon Higgins, Colin Lambert, Richard Nichols
Posted
Feb 05, 2019
10.26434/chemrxiv.7667495.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Feb 05, 2019
10.26434/chemrxiv.7655918.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Single Oxygen Molecule Sensitivity of Organolead Halide Perovskite Photoluminescence

, Authors: Juvinch R. Vicente, Ali Rafiei Miandashti, Kurt Waldo E. Sy Piecco, Joseph R. Pyle, Martin E. Kordesch, Jixin Chen
Posted
Feb 06, 2019
10.26434/chemrxiv.7666292.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Mohammad Atif Faiz Afzal, Mojtaba Haghighatlari, Sai Prasad Ganesh, Chong Cheng, Johannes Hachmann
Posted
Feb 06, 2019
10.26434/chemrxiv.7670903.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Brian Pinkard, David Gorman, Elizabeth Rasmussen, John Kramlich, Per G. Reinhall, Igor V. Novosselov
Posted
Feb 06, 2019
10.26434/chemrxiv.7675928.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Richard Mandle, John W. Goodby
Posted
Feb 06, 2019
10.26434/chemrxiv.7679864.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A DNA-Encoded Macrocycle Library that Resembles Natural Macrocycles

, Authors: Cedric Stress, Basilius Sauter, Lukas A. Schneider, Timothy Sharpe, Dennis G. Gillingham
Posted
Feb 06, 2019
10.26434/chemrxiv.7679984.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Siyao Li, Nicholaus Prasetya, Bradley P. Ladewig
Posted
Feb 07, 2019
10.26434/chemrxiv.7593902.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthetic bPNAs as Allosteric Triggers of Hammerhead Ribozyme Catalysis

, Authors: Dennis Bong, Yufeng Liang, Jie Mao
Posted
Feb 07, 2019
10.26434/chemrxiv.7680137.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Avni Berisha
Posted
Feb 07, 2019
10.26434/chemrxiv.7687427.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Ghada Ayoub, Bahar Karadeniz, Ashlee J. Howarth, Omar Farha, Ivica Đilović, Luzia S. Germann, Robert E. Dinnebier, Krunoslav Užarević, Tomislav Friscic
Posted
Feb 07, 2019
10.26434/chemrxiv.7684043.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Why Electrochromism in Li4ti5o12 Differs in the Visible and Infrared Spectrum

, Authors: MENG LI, Tim Gould, Zhong Su, Shanqing Zhang
Posted
Feb 07, 2019
10.26434/chemrxiv.7685651.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Ronja Haas, Constantin Pompe, Markus Osenberg, André Hilger, Ingo Manke, Boris Mogwitz, Urmimala Maitra, Daniel Langsdorf, Daniel Schröder
Posted
Feb 07, 2019
10.26434/chemrxiv.7687265.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Nina A. Khristenko, Jussara Amato, Sandrine Livet, Bruno Pagano, Antonio Randazzo, Valerie Gabelica
Posted
Feb 08, 2019
10.26434/chemrxiv.7500617.v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: john andraos
Posted
Feb 08, 2019
10.26434/chemrxiv.7688183.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Bas de Bruin, Marianne Lankelma, Astrid M. Olivares
Posted
Feb 08, 2019
10.26434/chemrxiv.7688396.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Alexander Kohn, Zhou Lin, Troy Van Voorhis
Posted
Feb 08, 2019
10.26434/chemrxiv.7689092.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Mixed-Carbene Cyclometalated Iridium Complexes with Saturated Blue Luminescence

, Authors: Hanah Na, Louise Cañada, Thomas Teets
Posted
Feb 08, 2019
10.26434/chemrxiv.7691933.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Feb 08, 2019
10.26434/chemrxiv.7692710.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Joseph Gair, Brandon E. Haines, Alexander S. Filatov, Djamaladdin G. Musaev, Jared C. Lewis
Posted
Feb 11, 2019
10.26434/chemrxiv.7665734.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Long-wavelength Fluorophores for Voltage Sensing

, Authors: Gloria Ortiz, Pei Liu, Su Naing, Vikram Muller, Evan Miller
Posted
Feb 11, 2019
10.26434/chemrxiv.7663124.v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: François-Xavier Coudert, Jack D. Evans
Posted
Feb 11, 2019
10.26434/chemrxiv.7415249.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cofactor Analogues as Active Site Probes in Lysine Acetyltransferases

, Authors: Roman P. Simon, Tobias Rumpf, Vaida Linkuvienė, Daumantas Matulis, Asifa Akhtar, Manfred Jung
Posted
Feb 11, 2019
10.26434/chemrxiv.7410659.v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Selective Hydrodefluorination of Hexafluoropropene to 
Industrially Relevant Hydrofluoroolefins

, Authors: Mark Crimmin, Andrew J. P. White, Nicholas A. Phillips
Posted
Feb 11, 2019
10.26434/chemrxiv.7699970.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Ruslan N. Tazhigulov, Pradeep Kumar Gurunathan, Yongbin Kim, Lyudmila V. Slipchenko, Ksenia B. Bravaya
Posted
Feb 11, 2019
10.26434/chemrxiv.7700018.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Joshua Horton, Alice Allen, Leela Dodda, Daniel Cole
Posted
Feb 11, 2019
10.26434/chemrxiv.7247045.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Interaction of Neutral Donors with Methylaluminoxane

, Authors: Harmen S. Zijlstra, Anuj Joshi, Mikko Linnolahti, Scott Collins, J Scott McIndoe
Posted
Feb 12, 2019
10.26434/chemrxiv.7701710.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Long-Range Entropic Effects on Protein Intrinsically Disordered Regions

, Authors: Joao Victor de Souza Cunha, Agnieszka K. Bronowska
Posted
Feb 12, 2019
10.26434/chemrxiv.7701278.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Sourav Chatterjee, Sooyeon Moon, Amanda Rowlands, Fred Chin, Peter H. Seeberger, Nabyl Merbouh, Kerry Gilmore
Posted
Feb 12, 2019
10.26434/chemrxiv.7701695.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Francesc Sabanés Zariquiey, Joao Victor de Souza Cunha, Agnieszka K. Bronowska
Posted
Feb 12, 2019
10.26434/chemrxiv.7703540.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Ryan Baxter, Alyssa Hua, Sarah Baker, Samantha Bidwell, Hrant Hratchian
Posted
Feb 12, 2019
10.26434/chemrxiv.7703348.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bayesian Optimization for Conformer Generation

, Authors: Lucian Chan, Geoffrey Hutchison, Garrett Morris
Posted
Feb 12, 2019
10.26434/chemrxiv.7228940.v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

, Authors: Michael Wall, Gaetano Calabró, Christopher I. Bayly, David Mobley, Gregory Warren
Posted
Feb 13, 2019
10.26434/chemrxiv.7492676.v2
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Jian Luo, Yujing Bi, Liping Zhang, Xiaoyin zhang, Tianbiao Liu
Posted
Feb 13, 2019
10.26434/chemrxiv.7700516.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Joao Victor de Souza Cunha, Francesc Sabanes Zariquiey, Agnieszka K. Bronowska
Posted
Feb 13, 2019
10.26434/chemrxiv.7706867.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Fully Nonlocal Functionals Along the Adiabatic Connection of Density Functional Theory

, Authors: Stefan Vuckovic
Posted
Feb 13, 2019
10.26434/chemrxiv.7706957.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Christian Curado-Carballada, Ferran Feixas, Sílvia Osuna
Posted
Feb 13, 2019
10.26434/chemrxiv.7707857.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Local Structure and Orientational Ordering in Liquid Bromoform

, Authors: Jacob J. Shephard, John S. O. Evans, Christoph Salzmann
Posted
Feb 13, 2019
10.26434/chemrxiv.7712258.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Leroy Cronin, Stephanie Colón-Santos, Geoffrey Cooper
Posted
Feb 13, 2019
10.26434/chemrxiv.7712225.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: David Doran, Yousef Abul-Haija, Leroy Cronin
Posted
Feb 13, 2019
10.26434/chemrxiv.7712297.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Leroy Cronin, Vasilios Duros, Jonathan Grizou, Abhishek Sharma, Hessam Mehr, Andrius Bubliauskas, Przemysław Frei, Haralampos N. Miras
Posted
Feb 13, 2019
10.26434/chemrxiv.7712453.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Leroy Cronin, Edward Lee, Juan Manuel Parrilla Gutiérrez, Alon Henson, Euan K. Brechin
Posted
Feb 13, 2019
10.26434/chemrxiv.7712510.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A programmable chemical computer with memory and pattern recognition

, Authors: Leroy Cronin, Juan Manuel Parrilla Gutiérrez, Soichiro Tsuda, Abhishek Sharma, Geoffrey Cooper, Gerardo Aragon-Camarasa, Kevin Donkers
Posted
Feb 13, 2019
10.26434/chemrxiv.7712564.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Yishu Jiang, Chen Wang, Cameron Rogers, Mohamad S. Kodaimati, Emily Weiss
Posted
Feb 14, 2019
10.26434/chemrxiv.7713632.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Plasmonic Nanocavities Enable Self-Induced Electrostatic Catalysis

, Authors: Clàudia Climent, Javier Galego, Francisco J. Garcia-Vidal, Johannes Feist
Posted
Feb 14, 2019
10.26434/chemrxiv.7716254.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Junais Mokkath, Maryam Jahan, Masahiko Tanaka, Satoshi Tominaka, Joel Henzie
Posted
Feb 14, 2019
10.26434/chemrxiv.7716590.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Nicolaas P. van Leest, Lars grooten, Jarl Ivar van der Vlugt, Bas de Bruin
Posted
Feb 14, 2019
10.26434/chemrxiv.7718522.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Johannes P. Dürholt, Rochus Schmid
Posted
Feb 14, 2019
10.26434/chemrxiv.7718633.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Marta L. Vidal, Xintian Feng, Evgeny Epifanovsky, Anna Krylov, Sonia Coriani
Posted
Feb 15, 2019
10.26434/chemrxiv.7211942.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

PubChem and ChEMBL Beyond Lipinski

, Authors: Alice Capecchi, Mahendra Awale, Daniel Probst, Jean-Louis Reymond
Posted
Feb 15, 2019
10.26434/chemrxiv.7650071.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Carolina Ardila-Suárez, Ana María Díaz-Lasprilla, Laura Alejandra Díaz Vaca, Perla B Balbuena, Víctor Gabriel Baldovino Medrano, Gustavo E Ramírez-Caballero
Posted
Feb 15, 2019
10.26434/chemrxiv.7719125.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Benjamin Lipp, Lisa Marie Kammer, Murat Kucukdisli, Adriana Luque, Jonas Kühlborn, Stefan Pusch, Gita Matulevičiūtė, Dieter Schollmeyer, Algirdas Šačkus, Till Opatz
Posted
Feb 15, 2019
10.26434/chemrxiv.7722020.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: James Papatzimas, Evgueni Gorobets, Ranjan Maity, Mir Ishruna Muniyat, Justin L. MacCallum, Paola Neri, Nizar J. Bahlis, Darren Derksen
Posted
Feb 15, 2019
10.26434/chemrxiv.7722359.v1
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Tom Holme
Posted
Feb 15, 2019
10.26434/chemrxiv.7722389.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Markus Lill, Ying Yang, Amr Mahmoud, Matthew Masters
Posted
Feb 15, 2019
10.26434/chemrxiv.7723223.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Isaac Omari, Parmissa Randhawa, Jaiya Randhawa, Jenny Yu, J Scott McIndoe
Posted
Feb 15, 2019
10.26434/chemrxiv.7723226.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Priya Prakash, Travis Lantz, Krupal P. Jethava, Gaurav Chopra
Posted
Feb 15, 2019
10.26434/chemrxiv.7725002.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Ola Engkvist, Hongming Chen
Posted
Feb 15, 2019
10.26434/chemrxiv.7725209.v1
 
Category: Polymer Science
,
Working Paper
, Title:

The Influence of Residence Time Distribution on Continuous Flow Polymerization

, Authors: Marcus Reis, Travis Varner, Frank Leibfarth
Posted
Feb 15, 2019
10.26434/chemrxiv.7726166.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Guillaume Fraux, Siwar Chibani, François-Xavier Coudert
Posted
Feb 18, 2019
10.26434/chemrxiv.7322237.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Yaser Alkhalifah, Iain Phillips, Andrea Soltoggio, Kareen Darnley, William H. Nailon, Duncan McLaren, Michael Eddleston, Paul Thomas, Dahlia Salman
Posted
Feb 18, 2019
10.26434/chemrxiv.7728266.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Karthika J. Kadassery, David Lacy
Posted
Feb 18, 2019
10.26434/chemrxiv.7728380.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Nicola Molinari, Jonathan P. Mailoa, Boris Kozinsky
Posted
Feb 18, 2019
10.26434/chemrxiv.7728545.v1
 
Category: Catalysis
,
Working Paper
, Title:

Singlet Oxygen Generation in Classical Fenton Chemistry

, Authors: Andrew Carrier, Saher Hamid, David Oakley, Ken Oakes, Xu Zhang
Posted
Feb 18, 2019
10.26434/chemrxiv.7730654.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Víctor Gabriel Baldovino Medrano, Karen V. Caballero, Hernando Guerrero-Amaya
Posted
Feb 18, 2019
10.26434/chemrxiv.7731305.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Kyle Hall, Simona Percec, Michael Klein
Posted
Feb 19, 2019
10.26434/chemrxiv.7415210.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Haoyuan Wang, Wenfan Chen, Jackson Wagner, Wei Xiong
Posted
Feb 19, 2019
10.26434/chemrxiv.7588214.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Elias A. Halabi, Dorothea Pinotsi, Pablo Rivera-Fuentes
Posted
Feb 19, 2019
10.26434/chemrxiv.7165745.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Alasdair Cooper, David Leonard, Sonia Bajo, Paul Burton, David Nelson
Posted
Feb 19, 2019
10.26434/chemrxiv.7731716.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Molecular Engineering of an Alkaline Naphthoquinone Flow Battery

, Authors: 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
Posted
Feb 19, 2019
10.26434/chemrxiv.7732472.v1
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Max Justin Klemes, Yuhan Ling, Casey Ching, congyue wu, Leilei Xiao, Damian E Helbling, William Dichtel
Posted
Feb 19, 2019
10.26434/chemrxiv.7732685.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Miriam Girardini, Chiara Maniaci, Scott J. Hughes, Andrea Testa, Alessio Ciulli
Posted
Feb 19, 2019
10.26434/chemrxiv.7698185.v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Marta Martínez-Abadía, Gabriella Antonicelli, Akinori Saeki, Manuel Melle-Franco, Aurelio Mateo-Alonso
Posted
Feb 20, 2019
10.26434/chemrxiv.7742714.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Understanding GHS Classification, Chemical Labels and Safety Data Sheets

, Authors: Neelam Bharti, Neha Chawla, shailendra singh
Posted
Feb 20, 2019
10.26434/chemrxiv.7742909.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Federica Trudu, gloria tabacchi, Ettore Fois
Posted
Feb 21, 2019
10.26434/chemrxiv.7746371.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Gabriel dos Passos Gomes, Alexander Wimmer, Joel Smith, Burkhard König, Igor Alabugin
Posted
Feb 21, 2019
10.26434/chemrxiv.7464587.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Jian Li, Fuzhuo Li, Emma King-Smith, Hans Renata
Posted
Feb 21, 2019
10.26434/chemrxiv.7749824.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Influence of Interpenetration on the Flexibility of MUV-2

, Authors: María Vicent-Morales, Iñigo J. Vitórica-Yrezábal, Manuel Souto, Guillermo Minguez Espallargas
Posted
Feb 21, 2019
10.26434/chemrxiv.7746266.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Caleb Karmel, Zhewei Chen, John Hartwig
Posted
Feb 21, 2019
10.26434/chemrxiv.7744175.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Xin Wu, Patrick Wang, Peter Turner, William Lewis, Osman Catal, Donald Thomas, Philip Gale
Posted
Feb 22, 2019
10.26434/chemrxiv.7423175.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Mahendra Awale, Finton Sirockin, Nikolaus Stiefl, Jean-Louis Reymond
Posted
Feb 22, 2019
10.26434/chemrxiv.7277354.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Interaction of Hydrogen with Actinide Dioxide (111) Surfaces

, Authors: James Pegg, Ashley E. Shields, Mark T. Storr, David Scanlon, Nora De Leeuw
Posted
Feb 22, 2019
10.26434/chemrxiv.7533359.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: MohammadReza MomeniTaheri, Christopher J. Cramer
Posted
Feb 22, 2019
10.26434/chemrxiv.7755302.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Disha Gandhi, Ricardo Rosas, Jr., Eric Greve, Kaitlin Kentala, N'Guessan Diby, Vladyslava Snyder, Allison Stephans, Teresa Yeung, Saravanan Subramaniam, Khia Kurtenbach, Elliot DiMilo, Leggy Arnold, Hartmut Weiler, Chris Dockendorff
Posted
Feb 22, 2019
10.26434/chemrxiv.7755479.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Feb 22, 2019
10.26434/chemrxiv.7756214.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Anna C. Nieuwenweg, Martijn M. van Galen, Angelina Horsting, Jorrit W. Hegge, Aldrik Velders, Vittorio Saggiomo
Posted
Feb 22, 2019
10.26434/chemrxiv.7756097.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Reduced-Cost Apparatus for Observing Ice Recrystallization Inhibition

, Authors: Paul Baures, Brian Moore
Posted
Feb 22, 2019
10.26434/chemrxiv.7756421.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: shivaprasad shetty Mangalpady, NV Anil, Anil Kumar HS
Posted
Feb 25, 2019
10.26434/chemrxiv.7756883.v1
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Donatien de Rochambeau, Maciej Barlog, Hassan S. Bazzi, Hanadi Sleiman
Posted
Feb 25, 2019
10.26434/chemrxiv.7757210.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Jerzy J. Langer, Ewelina Frąckowiak
Posted
Feb 25, 2019
10.26434/chemrxiv.7757240.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: gloria tabacchi, Ettore Fois
Posted
Feb 25, 2019
10.26434/chemrxiv.7761791.v1
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Guy Lamoureux, J. F. Ogilvie
Posted
Feb 25, 2019
10.26434/chemrxiv.7763141.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Hybrid Atomic Orbitals in Organic Chemistry. Part 2: Critique of Practical Aspects

, Authors: Guy Lamoureux, J. F. Ogilvie
Posted
Feb 25, 2019
10.26434/chemrxiv.7763147.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Mu-Hyun Baik, Joon Heo, Sang Woo Han
Posted
Feb 25, 2019
10.26434/chemrxiv.7763213.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Katsutoshi Sato, Shin-ichiro Miyahara, Yuta Ogura, Kotoko Tsujimaru, Yuichiro Wada, Takaaki Toriyama, Tomokazu Yamamoto, Syo Matsumura, Katsutoshi Nagaoka
Posted
Feb 25, 2019
10.26434/chemrxiv.7763657.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: XINYANG Lv, CHAO FAN, LIJUN XIAO, JIANHUA XIE, QILIN ZHOU
Posted
Feb 25, 2019
10.26434/chemrxiv.7764053.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Racha Abed Ali Abdine, Anna Walczak, Sultan Abu A Aeash, Gracjan Kurpik, Artur R. Stefankiewicz, Florian Monnier, Marc Taillefer
Posted
Feb 25, 2019
10.26434/chemrxiv.7756886.v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Néstor Calvo Galve, Afshin Abrishamkar, Alessandro Sorrenti, Eugenio Coronado, Andrew J. deMello, Guillermo Minguez Espallargas, Josep Puigmartí-Luis
Posted
Feb 26, 2019
10.26434/chemrxiv.7764842.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Sean Lund, Taylor Courtney, Gavin Williams
Posted
Feb 26, 2019
10.26434/chemrxiv.7765241.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Thorsten Gressling
Posted
Feb 26, 2019
10.26434/chemrxiv.7264103.v3
 
Category: Materials Science
,
Working Paper
, Title:

Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

, Authors: Andrés Pérez-Guardiola, Juan-Carlos Sancho-Garcia, Luca Muccioli, Angel Jose Perez Jimenez
Posted
Feb 26, 2019
10.26434/chemrxiv.7411553.v3
 
Category: Materials Science
,
Working Paper
, Title:

A Partially-Planarised Hole-Transporting Quart-p-Phenylene for Perovskite Solar Cells

, Authors: Juan P. Mora-Fuentes, Diego Cortizo-Lacalle, Silvia Collavini, Karol Strutyński, Wolfgang R. Tress, Michael Saliba, Shaik M. Zakeeruddin, Ivet Kosta, Manuel Melle-Franco, Michael Grätzel, Juan Luis Delgado, Aurelio Mateo-Alonso
Posted
Feb 26, 2019
10.26434/chemrxiv.7770368.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Kailun Yang, Recep Kas, Wilson A. Smith
Posted
Feb 26, 2019
10.26434/chemrxiv.7770338.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Nils Zimmermann, Jose Luis Salcedo Perez, Maciej Haranczyk
Posted
Feb 26, 2019
10.26434/chemrxiv.7770758.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

entos: A Quantum Molecular Simulation Package

, Authors: Frederick Manby, Thomas Miller, Peter Bygrave, Feizhi Ding, Thomas Dresselhaus, Fidel Batista-Romero, Alexander Buccheri, Callum Bungey, Sebastian Lee, Rocco Meli, Kaito Miyamoto, Casper Steinmann, Takashi Tsuchiya, Matthew Welborn, Timothy Wiles, Zack Williams
Posted
Feb 26, 2019
10.26434/chemrxiv.7762646.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Ruohan Wei, Han Liu, Arthur Tang, Richard Payne, Xuechen Li
Posted
Feb 27, 2019
10.26434/chemrxiv.7767194.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Medicinal Chemistry Database GDBMedChem

, Authors: Mahendra Awale, Finton Sirockin, Nikolaus Stiefl, Jean-Louis Reymond
Posted
Feb 27, 2019
10.26434/chemrxiv.7770809.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Ashley Williams, Deborah Muoio, Guofang Zhang
Posted
Feb 27, 2019
10.26434/chemrxiv.7771142.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Confounding contaminants in mass spectrometric reaction monitoring

, Authors: Gilian T. Thomas, Landon MacGillivray, Natalie L. Dean, Rhonda L. Stoddard, Lars Yunker, J Scott McIndoe
Posted
Feb 27, 2019
10.26434/chemrxiv.7488737.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Filip Fratev, suman sirimulla
Posted
Feb 27, 2019
10.26434/chemrxiv.6204167.v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Charles W. Edmunds, Calvin Mukarakate, Mengze Xu, Yagya N. Regmi, Choo Hamilton, Joshua A. Schaidle, Nicole Labbé, Stephen Chmely
Posted
Feb 27, 2019
10.26434/chemrxiv.7447877.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Chasing Aqueous Biphasic Systems from simple salts by exploring the LiTFSI/LiCl/H2O phase diagram

, Authors: Nicolas Dubouis, Chanbum Park, Michael Deschamps, Soufiane Abdelghani-Idrissi, Matej Kanduč, Annie Colin, Mathieu Salanne, Joachim Dzubiella, Alexis Grimaud, Benjamin Rotenberg
Posted
Feb 27, 2019
10.26434/chemrxiv.7480130.v4
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Vincent Wang, Ben A Johnson
Posted
Feb 27, 2019
10.26434/chemrxiv.7771217.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Weichen Wan, Mei Hu, Xiaolong Wan, Qilong Shen
Posted
Feb 27, 2019
10.26434/chemrxiv.7773611.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Benjamin Cravatt, Yujia Wang, melissa dix, jarrett remsberg, hsin-yu lee, marian kalocsay, steven gygi, gregory vite, michael lawrence, Christopher Parker
Posted
Feb 27, 2019
10.26434/chemrxiv.7764638.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
Feb 28, 2019
10.26434/chemrxiv.7771493.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

(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

, Authors: Martin Stoermer, Simon Egan, Craig M. Forsyth, Gerard Moloney
Posted
Feb 28, 2019
10.26434/chemrxiv.7777085.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Michael Fischer
Posted
Feb 28, 2019
10.26434/chemrxiv.7701044.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thienopyrrolocarbazoles: New Building Blocks for Functional Organic Materials

, Authors: Dorian Bader, Johannes Fröhlich, Paul Kautny
Posted
Feb 28, 2019
10.26434/chemrxiv.7777343.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Luling Wu, Hai-Hao Han, Yang Wang, Xue Tian, Adam Sedgwick, Steven Bull, Xiao-Peng He, Chusen Huang, Tony James, Jonathan L. Sessler
Posted
Feb 28, 2019
10.26434/chemrxiv.7777112.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Matthew Penny,, Zenobia Rao, Bruno Peniche, Stephen Hilton
Posted
Feb 28, 2019
10.26434/chemrxiv.7781033.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Solvent Molecules Play a Role in an SNAr Reaction

, Authors: Yumiao Ma
Posted
Feb 28, 2019
10.26434/chemrxiv.7782797.v1
 
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