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Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Towards Understanding the Phenytoin-like Antiepileptic Effect of Cannabidiol and Related Phytocannabinoid Metabolites: Insights from Molecular Modeling

, Authors: Istvan Ujvary, Antal Lopata
Version undefined posted 02 January 2019
Posted
Jan 02, 2019
10.26434/chemrxiv.7454252.v2
 
Category: Catalysis
,
Working Paper
, Title:

Metallopolymerization as a Strategy to Translate Ligand-Modulated Chemoselectivity to Porous Catalysts

, Authors: Wen-Yang Gao, Andrew A. Ezazi, Chen-Hao Wang, Jisue Moon, Carter Abney, Joshua Wright, David Powers
Version undefined posted 02 January 2019
Posted
Jan 02, 2019
10.26434/chemrxiv.7538747.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Combining Polarizable Embedding with the Frenkel Exciton Model: Applications to Absorption Spectra with Overlapping Solute-Solvent Bands

, Authors: Julie Stendevad, Jacob Kongsted, Casper Steinmann
Version undefined posted 03 January 2019
Posted
Jan 03, 2019
10.26434/chemrxiv.7504697.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective Aminoiodination of Activated Alkynes with Organoiodine(III) Reagents and Amines via Multiple-Site Functionalization: Access to Iodinated Enamines and N-Aryl Indoles

, Authors: sagar arepally, Narenderreddy Katta, Ajoy Chamuah, Sharada Duddu. S
Version undefined posted 03 January 2019
Posted
Jan 03, 2019
10.26434/chemrxiv.7315358.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Inorganic Co-Crystal Formation and Thermal Disproportionation in a Dicyanometallate 'Superperovskite'

, Authors: Joshua A. Hill, Claire A. Murray, Chiu C. Tang, Peter M. M. Thygesen, Amber L. Thompson, Andrew Goodwin
Version undefined posted 03 January 2019
Posted
Jan 03, 2019
10.26434/chemrxiv.7533407.v1
 
Category: Catalysis
,
Working Paper
, Title:

Aerosol route to TiO2–SiO2 catalysts with tailored pore architecture and high epoxidation activity

, Authors: Valentin Smeets, Cédric Boissière, Clément Sanchez, Eric M. Gaigneaux, Elise Peeters, Bert F. Sels, Michiel Dusselier, Damien Debecker
Version undefined posted 03 January 2019
Posted
Jan 03, 2019
10.26434/chemrxiv.7542056.v1
 
Category: Materials Science
,
Working Paper
, Title:

Polymorphism of Bulk Boron Nitride

, Authors: Claudio Cazorla, Tim Gould
Version undefined posted 03 January 2019
Posted
Jan 03, 2019
10.26434/chemrxiv.6388637.v3
 
Category: Materials Science
,
Working Paper
, Title:

Design of Bistable Gold@Spin-Crossover Core-Shell Nanoparticles Showing Large Electrical Responses for the Spin Switching

, Authors: Ramón Torres-Cavanillas, Rocher Sanchis-Gual, Julien Dugay, Marc Coronado-Puchau, Dr. Mónica Giménez Marqués, Eugenio Coronado
Version undefined posted 04 January 2019
Posted
Jan 04, 2019
10.26434/chemrxiv.7543121.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quasi Diabatic Propagation Scheme for Direct Simulation of Proton-Coupled Electron Transfer Reaction

, Authors: Farnaz A. Shakib, Pengfei Huo
Version undefined posted 04 January 2019
Posted
Jan 04, 2019
10.26434/chemrxiv.7545032.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Metric Space Approach on the Molecular vs. Chemical Similarity of Some Analgesic and Euphoric Compounds

, Authors: Demetrios Xenides, Dionisia Fostiropoulou, Dimitrios S Vlachos
Version undefined posted 04 January 2019
Posted
Jan 04, 2019
10.26434/chemrxiv.7545170.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Synthesis of Trifluoromethyl Cyclopropenes and Oligo Cyclopropenes

, Authors: Uyen P. N. Tran, Renè Hommelsheim, Zhen Yang, Claire Empel, Katharina J. Hock, Thanh Vinh Nguyen, Rene Koenigs
Version undefined posted 04 January 2019
Posted
Jan 04, 2019
10.26434/chemrxiv.7545623.v1
 
Category: Catalysis
,
Working Paper
, Title:

Oligothiophene Synthesis by a Distinct, General C−H Activation Mechanism: Electrophilic Concerted Metalation-Deprotonation (eCMD)

, Authors: Long Wang, Brad Carrow
Version undefined posted 05 January 2019
Posted
Jan 05, 2019
10.26434/chemrxiv.7496306.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Practical and General Approach to the Late-Stage Functionalization of Complex Sulfonamides

, Authors: Patrick Fier, Kevin M. Maloney
Version undefined posted 07 January 2019
Posted
Jan 07, 2019
10.26434/chemrxiv.7550117.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Peptoid with Extended Shape in Water

, Authors: Jumpei Morimoto, Yasuhiro Fukuda, Takumu Watanabe, Daisuke Kuroda, Kouhei Tsumoto, Shinsuke Sando
Version undefined posted 08 January 2019
Posted
Jan 08, 2019
10.26434/chemrxiv.7552139.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Correlation Between Saturated Fatty Acid Chain-Length and Intermolecular Forces Determined with Terahertz Spectroscopy

, Authors: Shuting Fan, Michael Ruggiero, Zhengfang Qian, Vincent P. Wallace
Version undefined posted 08 January 2019
Posted
Jan 08, 2019
10.26434/chemrxiv.7553054.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Revised Modular Approach to D8-THC and Derivatives Through Late-Stage Suzuki-Miyaura Cross-Coupling Reactions

, Authors: Victor Bloemendal, Floris P. J. T. Rutjes, Thomas J. Boltje, Daan Sondag, Hidde Elferink, Jan C.M. van Hest
Version undefined posted 08 January 2019
Posted
Jan 08, 2019
10.26434/chemrxiv.7553444.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Dilute Solution Structure of Bottlebrush Polymers

, Authors: Sarit Dutta, Matthew A. Wade, Dylan J. Walsh, Damien Guironnet, Simon A. Rogers, Charles E. Sing
Version undefined posted 08 January 2019
Posted
Jan 08, 2019
10.26434/chemrxiv.7556690.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

LICHEM 1.1: Recent Improvements and New Capabilities

, Authors: Hatice Gökcan, Erik A. Vazquez-Montelongo, G. Andres Cisneros
Version undefined posted 09 January 2019
Posted
Jan 09, 2019
10.26434/chemrxiv.7556744.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Terahertz Spectroscopy: An investigation of the Structural Dynamics of Freeze-Dried PLGA Microspheres

, Authors: Talia Shmool, Philippa J. Hooper, Gabi Kaminski, Christopher F. van der Walle, J. Axel Zeitler
Version undefined posted 09 January 2019
Posted
Jan 09, 2019
10.26434/chemrxiv.7547222.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Improving Atom Type Diversity and Sampling in Co-Solvent Simulations Using λ-Dynamics

, Authors: Amr Mahmoud, Ying Yang, Markus Lill
Version undefined posted 09 January 2019
Posted
Jan 09, 2019
10.26434/chemrxiv.7557224.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible-Light-Induced Oxidative Cleavage of C-C Triple Bond via Hydroamination: Direct Synthesis of Oxamates from Amines and Activated Alkynes

, Authors: Sharada Duddu. S, Sagar Arepally, Arumugavel Murugan, Narenderreddy Katta, Mamata Ojha
Version undefined posted 10 January 2019
Posted
Jan 10, 2019
10.26434/chemrxiv.7322402.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

, Authors: Xiaohui Wang, Xingzhao Tu, Boming Deng, John Z. H. Zhang, Zhaoxi Sun
Version undefined posted 10 January 2019
Posted
Jan 10, 2019
10.26434/chemrxiv.7322417.v2
 
Category: Energy
,
Working Paper
, Title:

Transport Anomalies Emerging from Strong Correlation in Ionic Liquid Electrolytes

, Authors: Nicola Molinari, Jonathan P. Mailoa, Nathan Craig, Jake Christensen, Boris Kozinsky
Version undefined posted 10 January 2019
Posted
Jan 10, 2019
10.26434/chemrxiv.7364813.v1
 
Category: Energy
,
Working Paper
, Title:

Light-driven charge accumulation of a molecular Cu(I) complex for storage of photoredox equivalents

, Authors: Martin Schulz, Nina Hagmeyer, Frerk Wehmeyer, Johannes G. Vos, Benjamin Dietzek
Version undefined posted 10 January 2019
Posted
Jan 10, 2019
10.26434/chemrxiv.7229054.v2
 
Category: Nanoscience
,
Working Paper
, Title:

Gold Nanorods as a High-Pressure Sensor of Phase Transitions and Refractive-Index Gauge

, Authors: Marcin Runowski, Szymon Sobczak, Jedrzej Marciniak, Ida Bukalska, Stefan Lis, Andrzej Katrusiak
Version undefined posted 10 January 2019
Posted
Jan 10, 2019
10.26434/chemrxiv.7558823.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultrafast Photodissociation Dynamics of Pyrazole, Imidazole and their Deuterated Derivatives using Ab Initio Multiple Cloning

, Authors: Christopher Symonds, Dmitry Makhov, Neil C. Cole-Filipiak, James Green, Vasilios G. Stavros, Dmitry Shalashilin
Version undefined posted 10 January 2019
Posted
Jan 10, 2019
10.26434/chemrxiv.7565822.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Insight on the Effect of Azobenzene Functionalities Studied in UiO-66 Framework for Low Energy CO2 Capture and CO2/N2 Membrane Separation

, Authors: Bradley P. Ladewig, Nicholaus Prasetya
Version undefined posted 10 January 2019
Posted
Jan 10, 2019
10.26434/chemrxiv.7568696.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pd-Catalyzed C–N Coupling Reactions Facilitated by Organic Bases: Mechanistic Investigation Leads to Enhanced Reactivity in the Arylation of Weakly Binding Amines

, Authors: Joseph Dennis, Nicholas White, Richard Liu, Stephen L. Buchwald
Version undefined posted 10 January 2019
Posted
Jan 10, 2019
10.26434/chemrxiv.7568978.v1
 
Category: Catalysis
,
Working Paper
, Title:

Integrated CO2 Capture and Conversion into Valuable Hydrocarbons

, Authors: Adrian Ramirez, Samy Ould-Chikh, Lieven Gevers, Abhishek Dutta Chowdhury, Edy Abou-hamad, Antonio Aguilar-Tapia, Jean-Louis Hazemann, Nimer Wehbe, Abdullah J. Al Abdulghani, Sergey M. Kozlov, Luigi Cavallo, Jorge Gascon
Version undefined posted 10 January 2019
Posted
Jan 10, 2019
10.26434/chemrxiv.7570664.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Gas Permeation Through Single-Crystal ZIF-8 Membranes

, Authors: Chen Chen, Aydin Ozcan, A. Ozgur Yazaydin, Bradley P. Ladewig
Version undefined posted 10 January 2019
Posted
Jan 10, 2019
10.26434/chemrxiv.7571186.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A New Approach to Enhancing the CO2 Capture Performance of Defective UiO-66 via Post-Synthetic Defect Exchange

, Authors: Athanasios Koutsianos, Ewa Kazimierska, Andrew R. Barron, Marco Taddei, Enrico Andreoli
Version undefined posted 11 January 2019
Posted
Jan 11, 2019
10.26434/chemrxiv.7087538.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Directed, Palladium(II)-Catalyzed Enantioselective anti-Carboboration of Alkenyl Carbonyl Compounds

, Authors: Zhen Liu, Xiaohan Li, Tian Zeng, Keary Engle
Version undefined posted 11 January 2019
Posted
Jan 11, 2019
10.26434/chemrxiv.7577597.v1
 
Category: Catalysis
,
Working Paper
, Title:

Macrocellular Titanosilicate Monoliths as Highly Efficient Structured Olefin Epoxidation Catalysts

, Authors: Valentin Smeets, Ludivine van den Biggelaar, Tarek Barakat, Eric M. Gaigneaux, Damien Debecker
Version undefined posted 14 January 2019
Posted
Jan 14, 2019
10.26434/chemrxiv.7578599.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Single Crystal Automated Refinement (SCAR): A Data-Driven Method for Solving Inorganic Structures

, Authors: Gayatri Viswanathan, Anton Oliynyk, Erin Antono, Julia Ling, Bryce Meredig, Jakoah Brgoch
Version undefined posted 14 January 2019
Posted
Jan 14, 2019
10.26434/chemrxiv.7580021.v1
 
Category: Materials Science
,
Working Paper
, Title:

Symmetry Breaking and the Turn-On Fluorescence of Small, Highly Strained Carbon Nanohoops

, Authors: Terri Lovell, Curtis Colwell, Lev N. Zakharov, Ramesh Jasti
Version undefined posted 14 January 2019
Posted
Jan 14, 2019
10.26434/chemrxiv.7580027.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Instructed-Assembly as Context-Dependent Nanoscale Signals for Death and Morphogenesis of Cells

, Authors: Huaimin Wang, Zhaoqianqi Feng, Bing Xu
Version undefined posted 14 January 2019
Posted
Jan 14, 2019
10.26434/chemrxiv.7581590.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Optimization of PES Nanocomposite Membrane Preparation Using Statistical Analysis and Experimental Design

, Authors: Yasin Orooji, Fatemeh Noorisafa, Nahid Imami, Amir R. Chaharmahali
Version undefined posted 14 January 2019
Posted
Jan 14, 2019
10.26434/chemrxiv.7581767.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Ipomoeassin F Binds Sec61α to Inhibit Protein Translocation

, Authors: Wei Shi, Guanghui Zong, Zhijian Hu, Sarah O’Keefe, Dale Tranter, Ludivine Baron, Michael Iannotti, Belinda Hall, Katherine Corfield, Anja Paatero, Mark Henderson, Peristera Roboti, Jianhong Zhou, Xianwei Sun, Mugunthan Govindarajan, Jason M. Rohde, Nicolas Blanchard, Rachel Simmonds, James Inglese, Yuchun Du, Caroline Demangel, Stephen High, Ville Paavilainen
Version undefined posted 14 January 2019
Posted
Jan 14, 2019
10.26434/chemrxiv.7581764.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

, Authors: David McDonagh, Chris-Kriton Skylaris, Graeme Day
Version undefined posted 14 January 2019
Posted
Jan 14, 2019
10.26434/chemrxiv.7583294.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Supramolecular Organization and Evaporation of Polymeric Tin Trifluoroacetates

, Authors: Goran Bacic, Conor D. Rankine, Jason D. Masuda, Derek A. Wann, Sean Barry
Version undefined posted 15 January 2019
Posted
Jan 15, 2019
10.26434/chemrxiv.7586459.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Triplex hybridization of siRNA with bifacial glycopolymer nucleic acid enables hepatocyte targeted silencing

, Authors: Xin Xia, zhun zhou, chris desantis, John Rossi, Dennis Bong
Version undefined posted 15 January 2019
Posted
Jan 15, 2019
10.26434/chemrxiv.7581578.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Controlled Growth of the Non-centrosymmetric Zn(3-ptz)2 and Zn(Oh)(3-ptz) Metal-organic Frameworks

, Authors: javier enriquez, Ignacio Chi-Duran, Carolina Manquian, Felipe Herrera, Ruben Fritz, Dinesh Pratap Singh
Version undefined posted 16 January 2019
Posted
Jan 16, 2019
10.26434/chemrxiv.7588640.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Intrinsic Flexibility of the EMT Zeolite Framework Under Pressure

, Authors: Antony Nearchou, Mero-Lee U. Cornelius, Jonathan M. Skelton, Zoe Jones, Andrew Cairns, Ines E. Collings, Paul R. Raithby, Stephen A. Wells, Asel Sartbaeva
Version undefined posted 16 January 2019
Posted
Jan 16, 2019
10.26434/chemrxiv.7588733.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of New AKT1 Inhibitors by Combination of In silico Structure Based Virtual Screening Approaches and Biological Evaluations

, Authors: Filip Fratev, Denisse A. Gutierrez, Renato J. Aguilera, suman sirimulla
Version undefined posted 16 January 2019
Posted
Jan 16, 2019
10.26434/chemrxiv.7591202.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Automatically Full Glycan Structural Determination with Logically Derived Sequence Tandem Mass Spectrometry

, Authors: Shang-Ting Tsai, Chia Yen Liew, Hsu Chen Hsu, Shih-Pei Huang, Wei-Chien Weng, Yu-Hsiang Kuo, Chi-Kung Ni
Version undefined posted 16 January 2019
Posted
Jan 16, 2019
10.26434/chemrxiv.7591190.v1
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Hydrogenations with Cationic Heteroleptic Copper(I)/N-Heterocyclic Carbene Complexes

, Authors: Niklas O. Thiel, Johannes F. Teichert
Version undefined posted 16 January 2019
Posted
Jan 16, 2019
10.26434/chemrxiv.7593989.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

The PMI Predictor - a Web App Enabling Green-by-Design Chemical Synthesis

, Authors: Alina Borovika, Jacob Albrecht, Jun Li, Andrew S. Wells, Christiana Briddell, Barry R. Dillon, Louis J. Diorazio, James R. Gage, Fabrice Gallou, Stefan G. Koenig, Michael E. Kopach, David K. Leahy, Isamir Martinez, Martin Olbrich, Jared L. Piper, Frank Roschangar, Edward Sherer, Martin D. Eastgate
Version undefined posted 16 January 2019
Posted
Jan 16, 2019
10.26434/chemrxiv.7594646.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Methylamines as Nitrogen Precursors in Chemical Vapor Deposition of Gallium Nitride

, Authors: Karl Rönnby, Sydney C. Buttera, Polla Rouf, Sean Barry, Lars Ojamäe, Henrik Pedersen
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7067687.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Sidechain Rotamer Sampling Using Non-Equilibrium Candidate Monte Carlo

, Authors: Kalistyn H. Burley, Samuel C. Gill, Nathan M. Lim, David Mobley
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7184876.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graph-based Genetic Algorithm and Generative Model/Monte Carlo Tree Search for the Exploration of Chemical Space

, Authors: Jan H. Jensen
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7240751.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Controlled Growth of Imine-Linked Two-Dimensional Covalent Organic Framework Nanoparticles

, Authors: Rebecca Li, Nathan C. Flanders, Austin Evans, Woojung Ji, Ioannina Castano, Lin Chen, Nathan Gianneschi, William Dichtel
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7604642.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Making Better Decisions During Synthetic Route Design: Leveraging Prediction to Achieve Greenness-by-Design

, Authors: Jun Li, Martin Eastgate
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7599926.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Progress in Low Field Benchtop NMR Spectroscopy in Chemical and Biochemical Analysis

, Authors: Martin Grootveld, Benita Percival, Miles Gibson, Yasan Osman, Mark Edgar, Marco Molinari, Melissa L. Mather, Federico Casanova, Philippe Wilson
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7594790.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Dust Fall Monitoring In University of Ibadan, University of Ilorin and Kwara State University Motor Parks, Nigeria

, Authors: Zaccheus Shehu
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7594982.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Assessment of Heavy Metals in the Dust Fall from Three Universities' Motor Parks in Nigeria

, Authors: Zaccheus Shehu
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7594988.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Investigating the Effect of Alumina Shaping on the Sorption Properties of Promising Metal-Organic Frameworks

, Authors: Paul Iacomi, U-Hwang Lee, Anil H. Valenkar, Jong-San Chang, Philip L. Llewellyn
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7597631.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Rising Importance of Organosulfur Species for Aerosol Properties and Future Air Quality

, Authors: Matthieu Riva, Yuzhi Chen, Zhang, Yue, Ziying Lei, Nicole Olson, Hallie Boyer Chelmo, Shweta Narayan, Lindsay Yee, Hilary Green, Tianqu Cui, Zhenfa Zhang, Karsten Baumann, Mike Fort, Eric Edgerton, Sari Budisulistiorini, Caitlin Rose, Igor Ribeiro, Rafael e Oliveira, Erickson dos Santos, Cristine Machado, Sophie Szopa, Yue Zhao, Elianne Alves, Suzanne de Sá, Weiwei Hu, Eladio Knipping, Stephanie Shaw, Sergio Duvoisin Junior, Rodrigo de Souza, Brett Palm, Jose Jimenez, Marianne Glasius, Allen Goldstein, Havala Pye, Avram Gold, Barbara Turpin, William Vizuete, Martin, Scot, Joel Thornton, Cari Dutcher, Andrew Ault, Jason Surratt
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7597397.v1
 
Category: Catalysis
,
Working Paper
, Title:

Free Standing Nanoporous Pd Alloys as CO Poisoning Tolerant Electrocatalysts for the Electrochemical Reduction of CO2 to Formate

, Authors: Swarnendu Chatterjee, Charles D. Griego, James Hart, Yawei Li, Mitra Taheri, John Keith, Joshua Snyder
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7599803.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis

, Authors: Helena W. Qi, Heather Kulik
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7609862.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Evidence Suggests That 1-chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-chloroethanol into Acetaldehyde and HCl

, Authors: Zoi Salta, Agnie M. Kosmas, Oscar Ventura, Vincenzo Barone
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7608857.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Modelling of Fibrillation Induced Selective Cytotoxicity of Phenol Soluble Modulin α3

, Authors: Mitradip Das, Sandeep Dash, B. L. Bhargava
Version undefined posted 21 January 2019
Posted
Jan 21, 2019
10.26434/chemrxiv.7611050.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Photophysical Investigation of near Infrared Emitting Lanthanoid Complexes Incorporating Tris(2-Naphthoyl)methane as a New Antenna Ligand

, Authors: Laura Abad Galán, Satoshi Wada, Lee Cameron, Alexandre N. Sobolev, Yasuchika Hasegawa, Eli Zysman-Colman, Mark Ogden, Massimiliano Massi
Version undefined posted 22 January 2019
Posted
Jan 22, 2019
10.26434/chemrxiv.7611188.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cyclic Alkyne Approach to Heteroatom-Containing Polycyclic Aromatic Hydrocarbon Scaffolds

, Authors: Evan Darzi, Joyann Barber, Neil Garg
Version undefined posted 22 January 2019
Posted
Jan 22, 2019
10.26434/chemrxiv.7613027.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Probing Cellular Outcomes Using Heterobivalent Constructs

, Authors: Rohit Bhadoria, Kefeng Ping, Christer Lohk, Ivar Järving, Pavel Starkov
Version undefined posted 22 January 2019
Posted
Jan 22, 2019
10.26434/chemrxiv.7613213.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

, Authors: Chenru Duan, Jon Paul Janet, Fang Liu, Aditya Nandy, Heather Kulik
Version undefined posted 23 January 2019
Posted
Jan 23, 2019
10.26434/chemrxiv.7616009.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Diacylfuroxans Are Masked Nitrile Oxides That Inhibit GPX4 Covalently

, Authors: John Eaton, Richard A. Ruberto, Anneke Kramm, Vasanthi S. Viswanathan, Stuart Schreiber
Version undefined posted 23 January 2019
Posted
Jan 23, 2019
10.26434/chemrxiv.7617884.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

, Authors: Brandon B. Bizzarro, Colin K. Egan, Paesani Lab
Version undefined posted 24 January 2019
Posted
Jan 24, 2019
10.26434/chemrxiv.7613042.v2
 
Category: Materials Science
,
Working Paper
, Title:

Benchmarking DFT Approaches for the Calculation of Polarizability Inputs for Refractive Index Predictions in Organic Polymers

, Authors: Mohammad Atif Faiz Afzal, Johannes Hachmann
Version undefined posted 25 January 2019
Posted
Jan 25, 2019
10.26434/chemrxiv.6934343.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

, Authors: Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth, Stefan Grimme
Version undefined posted 25 January 2019
Posted
Jan 25, 2019
10.26434/chemrxiv.7430216.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of α-Heterosubstituted Ketones Through Sulfur Mediated Difunctionalization of Internal Alkynes

, Authors: Zhong Zhang, Hongguang Du, Jiaxi Xu, Pingfan Li
Version undefined posted 25 January 2019
Posted
Jan 25, 2019
10.26434/chemrxiv.7624025.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Identify Similarities in Diverse Polycyclic Aromatic Hydrocarbons of Asphaltenes and Heavy Oils Revealed by Noncontact Atomic Force Microscopy: Aromaticity, Bonding, and Implications in Reactivity

, Authors: Yunlong Zhang
Version undefined posted 25 January 2019
Posted
Jan 25, 2019
10.26434/chemrxiv.7624895.v1
 
Category: Energy
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Working Paper
, Title:

Doping in Garnet-Type Electrolytes: Kinetic and Thermodynamic Effects from Molecular Dynamics Simulations

, Authors: Matthieu Mottet, Aris Marcolongo, Ivano Tavernelli, Teodoro Laino
Version undefined posted 25 January 2019
Posted
Jan 25, 2019
10.26434/chemrxiv.7628771.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Simulation of a Solvate Ionic Liquid at a Polarisable Electrode with a Constant Potential

, Authors: Samuel W. Coles, Vladislav Ivanistsev
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.6974636.v2
 
Category: Materials Science
,
Working Paper
, Title:

Atomic Layer Deposition of InN Using Trimethylindium and Ammonia Plasma

, Authors: Petro Deminskyi, Polla Rouf, Ivan G. Ivanov, Henrik Pedersen
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7269506.v3
 
Category: Nanoscience
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Working Paper
, Title:

Nanohoop Rotaxanes via Active Template Syntheses and Their Potential in Sensing Applications

, Authors: Jeff Van Raden, Brittany White, Lev N. Zakharov, Ramesh Jasti
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7634612.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reaction Networks and the Metric Structure of Chemical Space(s)

, Authors: Dmitrij Rappoport
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7634858.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Simplified Azasordarin Analogs as Potential Antifungal Agents

, Authors: Yibiao Wu, Chris Dockendorff
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7634849.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Discovery of Superbroad Mid-Infrared Luminescent Metal-Organic Framework Glass

, Authors: Mohamed. A. Ali, Jinjun Ren, Xiaofeng Liu, Youjie Hua, Yuanzheng Yue, Qiu Jianrong
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7635746.v1
 
Category: Chemical Education
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Working Paper
, Title:

The Periodic Table as a Cultural Meme

, Authors: Edwin Constable
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7635905.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

, Authors: Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, Emiliano Ippoliti, Martin P. Bircher, Paolo Carloni, Ursula Rothlisberger
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7635986.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Halide Ion Micro-Hydration: Structure, Energetics, and Spectroscopy of Small Halide–Water Clusters

, Authors: Pushp Bajaj, Marc Riera, Jason K. Lin, Yaira E. Mendoza Montijo, Jessica Gazca, Paesani Lab
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7636004.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Low Potential Prussian Blue Analogs: Manganese Hexacyanochromate

, Authors: Samuel Wheeler, Isaac Capone, Sarah Day, Chiu C. Tang, Mauro Pasta
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7636451.v1
 
Category: Catalysis
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Working Paper
, Title:

Ni-Catalyzed Deamination Cross-Electrophile Coupling of Katritzky Salts with Halides via C–N Bond Activation

, Authors: Shengyang Ni, Chunxiao Li, Jianlin Han, Yu Mao, Yi Pan
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7638164.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Derivatisation of Parthenolide to Address Chemoresistant Chronic Lymphocytic Leukaemia

, Authors: Xingjian Li, Daniel Payne, Badarinath Ampolu, Nicholas Bland, Jane T Brown, Mark Dutton, Catherine Fitton, Abigail Guliver, Lee Hale, Daniel Hamza, Geraint Jones, Rebecca Lane, Andrew Leach, Louise Male, Elena Merisor, Michael Morton, Alex Quy, Ruth Roberts, Rosanna Scarll, Timothy Schulz-Utermoehl, Tatjana Stankovic, Brett Stevenson, John Fossey, Angelo Agathanggelou
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7629680.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Chemical Theory of Topological Insulators

, Authors: Angel Martín Pendás, Julia Contreras-García, Fernanda Pinilla, José Daniel Mella, Carlos Cárdenas, Francisco Muñoz
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7637009.v1
 
Category: Energy
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Working Paper
, Title:

Oriented Graphene Based Electrochemical Supercapacitor

, Authors: Jingxiao Lyu, Mohannad Mayyas, Osama Salim, Dewei Chu, Rakesh Joshi
Version undefined posted 28 January 2019
Posted
Jan 28, 2019
10.26434/chemrxiv.7637030.v1
 
Category: Materials Science
,
Working Paper
, Title:

Pseudoboehmite Nanorod–Polymethylsilsesquioxane Monoliths Formed by Colloidal Gelation

, Authors: Gen Hayase
Version undefined posted 29 January 2019
Posted
Jan 29, 2019
10.26434/chemrxiv.7637405.v1
 
Category: Materials Science
,
Working Paper
, Title:

Deconstructing the Behavior of Donor-Acceptor Copolymers in Solution & the Melt: The Case of PTB7

, Authors: Sean M. Ryno, Chad Risko
Version undefined posted 29 January 2019
Posted
Jan 29, 2019
10.26434/chemrxiv.7637870.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Proton Relay Network in P450cam is Formed Upon Docking of its Redox Partner Putidaredoxin (Pdx)

, Authors: Ilke Ugur Marion, Prasanna Chandrasekhar
Version undefined posted 29 January 2019
Posted
Jan 29, 2019
10.26434/chemrxiv.7637930.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Methane/Carbon Dioxide Partitioning in Clay Nano- and Meso-Pores: Molecular Dynamics Modeling with Constant Reservoir Composition

, Authors: A. Ozgur Yazaydin, Narasimhan Loganathan, Geoffrey Bowers, Andrey Kalinichev, Brice Firmin Ngouana Wakou, R. Jim Kirkpatrick
Version undefined posted 29 January 2019
Posted
Jan 29, 2019
10.26434/chemrxiv.7638035.v1
 
Category: Polymer Science
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Working Paper
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One-Pot Synthesis: Polymers, Hydrogel and Nanoparticles from Natural Extracted Green Materials

, Authors: sinoj Abraham, Ravichandran H. Kollarigowda
Version undefined posted 29 January 2019
Posted
Jan 29, 2019
10.26434/chemrxiv.7638074.v1
 
Category: Analytical Chemistry
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Working Paper
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A Portable 3D-Printed Platform for Point-of-Care Diagnosis of Clostridium Difficile Infection and Malaria

, Authors: Soichiro Tsuda, Lewis A. Fraser, Salah Sharabi, Mohammed Hezwani, Andrew Kinghorn, Shaolin Liang, Gillian Douce, Julian Tanner, Leroy Cronin
Version undefined posted 29 January 2019
Posted
Jan 29, 2019
10.26434/chemrxiv.7640414.v1
 
Category: Materials Science
,
Working Paper
, Title:

Tortuosity but not Percolation: Design of Graphene Nanocomposite Coatings for the Extended Corrosion Protection of Aluminum Alloys

, Authors: Rachel Davidson, Yenny Cubides, Coleman Fincher, Chelsea McLain, Matt Pharr, Homero Castaneda, Sarbajit Banerjee
Version undefined posted 29 January 2019
Posted
Jan 29, 2019
10.26434/chemrxiv.7635980.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Modular, Stereocontrolled Cβ–H/Cα–C Activation of Alkyl Carboxylic Acids

, Authors: Ming Shang, Karla S. Feu, Julien C. Vantourout, Lisa M. Barton, Heather L. Osswald, Nobutaka Kato, Kerstin Gagaring, Case W. McNamara, Gang Chen, Liang Hu, Shengyang Ni, Paula Fernández-Canelas, Miao Chen, Rohan R. Merchant, Tian qin, Stuart Schreiber, Bruno Melillo, jin-quan yu, Phil Baran
Version undefined posted 30 January 2019
Posted
Jan 30, 2019
10.26434/chemrxiv.7645115.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis of High Molecular Weight Chitosan from Chitin by Mechanochemistry and Aging

, Authors: Thomas Di Nardo, Caroline Hadad, Albert Nguyen Van Nhien, Audrey Moores
Version undefined posted 30 January 2019
Posted
Jan 30, 2019
10.26434/chemrxiv.7312070.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Adsorption of Amino Acids on Graphene: Assessment of Current Force Fields

, Authors: Siva Dasetty, John K. Barrows, Sapna Sarupria
Version undefined posted 30 January 2019
Posted
Jan 30, 2019
10.26434/chemrxiv.7640489.v2
 
Category: Catalysis
,
Working Paper
, Title:

Grafting of a Molecular Rhenium CO2 Reduction Catalyst onto Colloid-Imprinted Carbon

, Authors: Janina Willkomm, Erwan Bertin, Marwa Atwa, Jian-Bin Li, Viola I. Birss, Warren Piers
Version undefined posted 30 January 2019
Posted
Jan 30, 2019
10.26434/chemrxiv.7647203.v1
 
Category: Materials Science
,
Working Paper
, Title:

Response to “Comment on ‘Probing the Origins of Photodegradation in Organic-Inorganic Metal Halide Perovskites with Time-Resolved Mass Spectrometry’”

, Authors: Zhaoning Song, Michael J. Heben, Yanfa Yan
Version undefined posted 31 January 2019
Posted
Jan 31, 2019
10.26434/chemrxiv.7649897.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermodynamics of Chemical and Electrochemical Stability of Fe – Ge System Alloys

, Authors: Aleksandr Georgievich Tyurin, Pavel Anatolyevich Nikolaychuk, Irina Igorevna Kanatyeva
Version undefined posted 31 January 2019
Posted
Jan 31, 2019
10.26434/chemrxiv.7653287.v1
 
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