Archive | ChemRxiv | Cambridge Open Engage

Biological and Medicinal Chemistry

Working Paper

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

Istvan Ujvary, Antal Lopata

Posted

Jan 02, 2019

10.26434/chemrxiv.7454252.v2

Catalysis

Working Paper

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

Wen-Yang Gao, Andrew A. Ezazi, Chen-Hao Wang, Jisue Moon, Carter Abney, Joshua Wright, David Powers

Posted

Jan 02, 2019

10.26434/chemrxiv.7538747.v1

Physical Chemistry

Working Paper

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

Julie Stendevad, Jacob Kongsted, Casper Steinmann

Posted

Jan 03, 2019

10.26434/chemrxiv.7504697.v1

Organic Chemistry

Working Paper

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

sagar arepally, Narenderreddy Katta, Ajoy Chamuah, Sharada Duddu. S

Posted

Jan 03, 2019

10.26434/chemrxiv.7315358.v2

Inorganic Chemistry

Working Paper

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

Joshua A. Hill, Claire A. Murray, Chiu C. Tang, Peter M. M. Thygesen, Amber L. Thompson, Andrew Goodwin

Posted

Jan 03, 2019

10.26434/chemrxiv.7533407.v1

Catalysis

Working Paper

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

Valentin Smeets, Cédric Boissière, Clément Sanchez, Eric M. Gaigneaux, Elise Peeters, Bert F. Sels, Michiel Dusselier, Damien Debecker

Posted

Jan 03, 2019

10.26434/chemrxiv.7542056.v1

Materials Science

Working Paper

Polymorphism of Bulk Boron Nitride

Claudio Cazorla, Tim Gould

Posted

Jan 03, 2019

10.26434/chemrxiv.6388637.v3

Materials Science

Working Paper

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

Ramón Torres-Cavanillas, Rocher Sanchis-Gual, Julien Dugay, Marc Coronado-Puchau, Dr. Mónica Giménez Marqués, Eugenio Coronado

Posted

Jan 04, 2019

10.26434/chemrxiv.7543121.v1

Physical Chemistry

Working Paper

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

Farnaz A. Shakib, Pengfei Huo

Posted

Jan 04, 2019

10.26434/chemrxiv.7545032.v1

Physical Chemistry

Working Paper

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

Demetrios Xenides, Dionisia Fostiropoulou, Dimitrios S Vlachos

Posted

Jan 04, 2019

10.26434/chemrxiv.7545170.v1

Organic Chemistry

Working Paper

Catalytic Synthesis of Trifluoromethyl Cyclopropenes and Oligo Cyclopropenes

Uyen P. N. Tran, Renè Hommelsheim, Zhen Yang, Claire Empel, Katharina J. Hock, Thanh Vinh Nguyen, Rene Koenigs

Posted

Jan 04, 2019

10.26434/chemrxiv.7545623.v1

Catalysis

Working Paper

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

Long Wang, Brad Carrow

Posted

Jan 05, 2019

10.26434/chemrxiv.7496306.v2

Organic Chemistry

Working Paper

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

Patrick Fier, Kevin M. Maloney

Posted

Jan 07, 2019

10.26434/chemrxiv.7550117.v1

Organic Chemistry

Working Paper

A Peptoid with Extended Shape in Water

Jumpei Morimoto, Yasuhiro Fukuda, Takumu Watanabe, Daisuke Kuroda, Kouhei Tsumoto, Shinsuke Sando

Posted

Jan 08, 2019

10.26434/chemrxiv.7552139.v1

Physical Chemistry

Working Paper

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

Shuting Fan, Michael Ruggiero, Zhengfang Qian, Vincent P. Wallace

Posted

Jan 08, 2019

10.26434/chemrxiv.7553054.v1

Organic Chemistry

Working Paper

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

Victor Bloemendal, Floris P. J. T. Rutjes, Thomas J. Boltje, Daan Sondag, Hidde Elferink, Jan C.M. van Hest

Posted

Jan 08, 2019

10.26434/chemrxiv.7553444.v1

Polymer Science

Working Paper

Dilute Solution Structure of Bottlebrush Polymers

Sarit Dutta, Matthew A. Wade, Dylan J. Walsh, Damien Guironnet, Simon A. Rogers, Charles E. Sing

Posted

Jan 08, 2019

10.26434/chemrxiv.7556690.v1

Theoretical and Computational Chemistry

Working Paper

LICHEM 1.1: Recent Improvements and New Capabilities

Hatice Gökcan, Erik A. Vazquez-Montelongo, G. Andres Cisneros

Posted

Jan 09, 2019

10.26434/chemrxiv.7556744.v1

Physical Chemistry

Working Paper

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

Talia Shmool, Philippa J. Hooper, Gabi Kaminski, Christopher F. van der Walle, J. Axel Zeitler

Posted

Jan 09, 2019

10.26434/chemrxiv.7547222.v2

Biological and Medicinal Chemistry

Working Paper

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

Amr Mahmoud, Ying Yang, Markus Lill

Posted

Jan 09, 2019

10.26434/chemrxiv.7557224.v1

Organic Chemistry

Working Paper

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

Sharada Duddu. S, Sagar Arepally, Arumugavel Murugan, Narenderreddy Katta, Mamata Ojha

Posted

Jan 10, 2019

10.26434/chemrxiv.7322402.v3

Theoretical and Computational Chemistry

Working Paper

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

Xiaohui Wang, Xingzhao Tu, Boming Deng, John Z. H. Zhang, Zhaoxi Sun

Posted

Jan 10, 2019

10.26434/chemrxiv.7322417.v2

Energy

Working Paper

Transport Anomalies Emerging from Strong Correlation in Ionic Liquid Electrolytes

Nicola Molinari, Jonathan P. Mailoa, Nathan Craig, Jake Christensen, Boris Kozinsky

Posted

Jan 10, 2019

10.26434/chemrxiv.7364813.v1

Energy

Working Paper

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

Martin Schulz, Nina Hagmeyer, Frerk Wehmeyer, Johannes G. Vos, Benjamin Dietzek

Posted

Jan 10, 2019

10.26434/chemrxiv.7229054.v2

Nanoscience

Working Paper

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

Marcin Runowski, Szymon Sobczak, Jedrzej Marciniak, Ida Bukalska, Stefan Lis, Andrzej Katrusiak

Posted

Jan 10, 2019

10.26434/chemrxiv.7558823.v1

Physical Chemistry

Working Paper

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

Christopher Symonds, Dmitry Makhov, Neil C. Cole-Filipiak, James Green, Vasilios G. Stavros, Dmitry Shalashilin

Posted

Jan 10, 2019

10.26434/chemrxiv.7565822.v2

Analytical Chemistry

Working Paper

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

Bradley P. Ladewig, Nicholaus Prasetya

Posted

Jan 10, 2019

10.26434/chemrxiv.7568696.v1

Organic Chemistry

Working Paper

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

Joseph Dennis, Nicholas White, Richard Liu, Stephen L. Buchwald

Posted

Jan 10, 2019

10.26434/chemrxiv.7568978.v1

Catalysis

Working Paper

Integrated CO2 Capture and Conversion into Valuable Hydrocarbons

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

Posted

Jan 10, 2019

10.26434/chemrxiv.7570664.v1

Analytical Chemistry

Working Paper

Gas Permeation Through Single-Crystal ZIF-8 Membranes

Chen Chen, Aydin Ozcan, A. Ozgur Yazaydin, Bradley P. Ladewig

Posted

Jan 10, 2019

10.26434/chemrxiv.7571186.v1

Inorganic Chemistry

Working Paper

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

Athanasios Koutsianos, Ewa Kazimierska, Andrew R. Barron, Marco Taddei, Enrico Andreoli

Posted

Jan 11, 2019

10.26434/chemrxiv.7087538.v2

Organic Chemistry

Working Paper

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

Zhen Liu, Xiaohan Li, Tian Zeng, Keary Engle

Posted

Jan 11, 2019

10.26434/chemrxiv.7577597.v1

Catalysis

Working Paper

Macrocellular Titanosilicate Monoliths as Highly Efficient Structured Olefin Epoxidation Catalysts

Valentin Smeets, Ludivine van den Biggelaar, Tarek Barakat, Eric M. Gaigneaux, Damien Debecker

Posted

Jan 14, 2019

10.26434/chemrxiv.7578599.v1

Theoretical and Computational Chemistry

Working Paper

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

Gayatri Viswanathan, Anton Oliynyk, Erin Antono, Julia Ling, Bryce Meredig, Jakoah Brgoch

Posted

Jan 14, 2019

10.26434/chemrxiv.7580021.v1

Materials Science

Working Paper

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

Terri Lovell, Curtis Colwell, Lev N. Zakharov, Ramesh Jasti

Posted

Jan 14, 2019

10.26434/chemrxiv.7580027.v1

Biological and Medicinal Chemistry

Working Paper

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

Huaimin Wang, Zhaoqianqi Feng, Bing Xu

Posted

Jan 14, 2019

10.26434/chemrxiv.7581590.v1

Analytical Chemistry

Working Paper

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

Yasin Orooji, Fatemeh Noorisafa, Nahid Imami, Amir R. Chaharmahali

Posted

Jan 14, 2019

10.26434/chemrxiv.7581767.v1

Biological and Medicinal Chemistry

Working Paper

Ipomoeassin F Binds Sec61α to Inhibit Protein Translocation

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

Posted

Jan 14, 2019

10.26434/chemrxiv.7581764.v1

Physical Chemistry

Working Paper

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

David McDonagh, Chris-Kriton Skylaris, Graeme Day

Posted

Jan 14, 2019

10.26434/chemrxiv.7583294.v1

Inorganic Chemistry

Working Paper

Supramolecular Organization and Evaporation of Polymeric Tin Trifluoroacetates

Goran Bacic, Conor D. Rankine, Jason D. Masuda, Derek A. Wann, Sean Barry

Posted

Jan 15, 2019

10.26434/chemrxiv.7586459.v1

Biological and Medicinal Chemistry

Working Paper

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

Xin Xia, zhun zhou, chris desantis, John Rossi, Dennis Bong

Posted

Jan 15, 2019

10.26434/chemrxiv.7581578.v2

Inorganic Chemistry

Working Paper

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

javier enriquez, Ignacio Chi-Duran, Carolina Manquian, Felipe Herrera, Ruben Fritz, Dinesh Pratap Singh

Posted

Jan 16, 2019

10.26434/chemrxiv.7588640.v1

Inorganic Chemistry

Working Paper

Intrinsic Flexibility of the EMT Zeolite Framework Under Pressure

Antony Nearchou, Mero-Lee U. Cornelius, Jonathan M. Skelton, Zoe Jones, Andrew Cairns, Ines E. Collings, Paul R. Raithby, Stephen A. Wells, Asel Sartbaeva

Posted

Jan 16, 2019

10.26434/chemrxiv.7588733.v1

Biological and Medicinal Chemistry

Working Paper

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

Filip Fratev, Denisse A. Gutierrez, Renato J. Aguilera, suman sirimulla

Posted

Jan 16, 2019

10.26434/chemrxiv.7591202.v1

Analytical Chemistry

Working Paper

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

Shang-Ting Tsai, Chia Yen Liew, Hsu Chen Hsu, Shih-Pei Huang, Wei-Chien Weng, Yu-Hsiang Kuo, Chi-Kung Ni

Posted

Jan 16, 2019

10.26434/chemrxiv.7591190.v1

Catalysis

Working Paper

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

Niklas O. Thiel, Johannes F. Teichert

Posted

Jan 16, 2019

10.26434/chemrxiv.7593989.v1

Organic Chemistry

Working Paper

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

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

Posted

Jan 16, 2019

10.26434/chemrxiv.7594646.v1

Inorganic Chemistry

Working Paper

Methylamines as Nitrogen Precursors in Chemical Vapor Deposition of Gallium Nitride

Karl Rönnby, Sydney C. Buttera, Polla Rouf, Sean Barry, Lars Ojamäe, Henrik Pedersen

Posted

Jan 21, 2019

10.26434/chemrxiv.7067687.v3

Theoretical and Computational Chemistry

Working Paper

Enhancing Sidechain Rotamer Sampling Using Non-Equilibrium Candidate Monte Carlo

Kalistyn H. Burley, Samuel C. Gill, Nathan M. Lim, David Mobley

Posted

Jan 21, 2019

10.26434/chemrxiv.7184876.v2

Theoretical and Computational Chemistry

Working Paper

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

Jan H. Jensen

Posted

Jan 21, 2019

10.26434/chemrxiv.7240751.v2

Polymer Science

Working Paper

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

Rebecca Li, Nathan C. Flanders, Austin Evans, Woojung Ji, Ioannina Castano, Lin Chen, Nathan Gianneschi, William Dichtel

Posted

Jan 21, 2019

10.26434/chemrxiv.7604642.v1

Organic Chemistry

Working Paper

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

Jun Li, Martin Eastgate

Posted

Jan 21, 2019

10.26434/chemrxiv.7599926.v1

Analytical Chemistry

Working Paper

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

Martin Grootveld, Benita Percival, Miles Gibson, Yasan Osman, Mark Edgar, Marco Molinari, Melissa L. Mather, Federico Casanova, Philippe Wilson

Posted

Jan 21, 2019

10.26434/chemrxiv.7594790.v1

Analytical Chemistry

Working Paper

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

Zaccheus Shehu

Posted

Jan 21, 2019

10.26434/chemrxiv.7594982.v1

Analytical Chemistry

Working Paper

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

Zaccheus Shehu

Posted

Jan 21, 2019

10.26434/chemrxiv.7594988.v1

Physical Chemistry

Working Paper

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

Paul Iacomi, U-Hwang Lee, Anil H. Valenkar, Jong-San Chang, Philip L. Llewellyn

Posted

Jan 21, 2019

10.26434/chemrxiv.7597631.v1

Earth, Space, and Environmental Chemistry

Working Paper

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

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

Posted

Jan 21, 2019

10.26434/chemrxiv.7597397.v1

Catalysis

Working Paper

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

Swarnendu Chatterjee, Charles D. Griego, James Hart, Yawei Li, Mitra Taheri, John Keith, Joshua Snyder

Posted

Jan 21, 2019

10.26434/chemrxiv.7599803.v1

Inorganic Chemistry

Working Paper

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

Helena W. Qi, Heather Kulik

Posted

Jan 21, 2019

10.26434/chemrxiv.7609862.v1

Theoretical and Computational Chemistry

Working Paper

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

Zoi Salta, Agnie M. Kosmas, Oscar Ventura, Vincenzo Barone

Posted

Jan 21, 2019

10.26434/chemrxiv.7608857.v1

Biological and Medicinal Chemistry

Working Paper

Modelling of Fibrillation Induced Selective Cytotoxicity of Phenol Soluble Modulin α3

Mitradip Das, Sandeep Dash, B. L. Bhargava

Posted

Jan 21, 2019

10.26434/chemrxiv.7611050.v1

Inorganic Chemistry

Working Paper

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

Laura Abad Galán, Satoshi Wada, Lee Cameron, Alexandre N. Sobolev, Yasuchika Hasegawa, Eli Zysman-Colman, Mark Ogden, Massimiliano Massi

Posted

Jan 22, 2019

10.26434/chemrxiv.7611188.v1

Organic Chemistry

Working Paper

Cyclic Alkyne Approach to Heteroatom-Containing Polycyclic Aromatic Hydrocarbon Scaffolds

Evan Darzi, Joyann Barber, Neil Garg

Posted

Jan 22, 2019

10.26434/chemrxiv.7613027.v1

Biological and Medicinal Chemistry

Working Paper

Probing Cellular Outcomes Using Heterobivalent Constructs

Rohit Bhadoria, Kefeng Ping, Christer Lohk, Ivar Järving, Pavel Starkov

Posted

Jan 22, 2019

10.26434/chemrxiv.7613213.v1

Theoretical and Computational Chemistry

Working Paper

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

Chenru Duan, Jon Paul Janet, Fang Liu, Aditya Nandy, Heather Kulik

Posted

Jan 23, 2019

10.26434/chemrxiv.7616009.v1

Biological and Medicinal Chemistry

Working Paper

Diacylfuroxans Are Masked Nitrile Oxides That Inhibit GPX4 Covalently

John Eaton, Richard A. Ruberto, Anneke Kramm, Vasanthi S. Viswanathan, Stuart Schreiber

Posted

Jan 23, 2019

10.26434/chemrxiv.7617884.v1

Physical Chemistry

Working Paper

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

Brandon B. Bizzarro, Colin K. Egan, Paesani Lab

Posted

Jan 24, 2019

10.26434/chemrxiv.7613042.v2

Materials Science

Working Paper

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

Mohammad Atif Faiz Afzal, Johannes Hachmann

Posted

Jan 25, 2019

10.26434/chemrxiv.6934343.v2

Theoretical and Computational Chemistry

Working Paper

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth, Stefan Grimme

Posted

Jan 25, 2019

10.26434/chemrxiv.7430216.v2

Organic Chemistry

Working Paper

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

Zhong Zhang, Hongguang Du, Jiaxi Xu, Pingfan Li

Posted

Jan 25, 2019

10.26434/chemrxiv.7624025.v1

Analytical Chemistry

Working Paper

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

Yunlong Zhang

Posted

Jan 25, 2019

10.26434/chemrxiv.7624895.v1

Energy

Working Paper

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

Matthieu Mottet, Aris Marcolongo, Ivano Tavernelli, Teodoro Laino

Posted

Jan 25, 2019

10.26434/chemrxiv.7628771.v1

Inorganic Chemistry

Working Paper

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

Samuel W. Coles, Vladislav Ivanistsev

Posted

Jan 28, 2019

10.26434/chemrxiv.6974636.v2

Materials Science

Working Paper

Atomic Layer Deposition of InN Using Trimethylindium and Ammonia Plasma

Petro Deminskyi, Polla Rouf, Ivan G. Ivanov, Henrik Pedersen

Posted

Jan 28, 2019

10.26434/chemrxiv.7269506.v3

Nanoscience

Working Paper

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

Jeff Van Raden, Brittany White, Lev N. Zakharov, Ramesh Jasti

Posted

Jan 28, 2019

10.26434/chemrxiv.7634612.v1

Theoretical and Computational Chemistry

Working Paper

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

Dmitrij Rappoport

Posted

Jan 28, 2019

10.26434/chemrxiv.7634858.v1

Organic Chemistry

Working Paper

Synthesis of Simplified Azasordarin Analogs as Potential Antifungal Agents

Yibiao Wu, Chris Dockendorff

Posted

Jan 28, 2019

10.26434/chemrxiv.7634849.v1

Physical Chemistry

Working Paper

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

Mohamed. A. Ali, Jinjun Ren, Xiaofeng Liu, Youjie Hua, Yuanzheng Yue, Qiu Jianrong

Posted

Jan 28, 2019

10.26434/chemrxiv.7635746.v1

Chemical Education

Working Paper

The Periodic Table as a Cultural Meme

Edwin Constable

Posted

Jan 28, 2019

10.26434/chemrxiv.7635905.v1

Theoretical and Computational Chemistry

Working Paper

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, Emiliano Ippoliti, Martin P. Bircher, Paolo Carloni, Ursula Rothlisberger

Posted

Jan 28, 2019

10.26434/chemrxiv.7635986.v1

Physical Chemistry

Working Paper

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

Pushp Bajaj, Marc Riera, Jason K. Lin, Yaira E. Mendoza Montijo, Jessica Gazca, Paesani Lab

Posted

Jan 28, 2019

10.26434/chemrxiv.7636004.v1

Inorganic Chemistry

Working Paper

Low Potential Prussian Blue Analogs: Manganese Hexacyanochromate

Samuel Wheeler, Isaac Capone, Sarah Day, Chiu C. Tang, Mauro Pasta

Posted

Jan 28, 2019

10.26434/chemrxiv.7636451.v1

Catalysis

Working Paper

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

Shengyang Ni, Chunxiao Li, Jianlin Han, Yu Mao, Yi Pan

Posted

Jan 28, 2019

10.26434/chemrxiv.7638164.v1

Organic Chemistry

Working Paper

Derivatisation of Parthenolide to Address Chemoresistant Chronic Lymphocytic Leukaemia

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

Posted

Jan 28, 2019

10.26434/chemrxiv.7629680.v1

Physical Chemistry

Working Paper

A Chemical Theory of Topological Insulators

Angel Martín Pendás, Julia Contreras-García, Fernanda Pinilla, José Daniel Mella, Carlos Cárdenas, Francisco Muñoz

Posted

Jan 28, 2019

10.26434/chemrxiv.7637009.v1

Energy

Working Paper

Oriented Graphene Based Electrochemical Supercapacitor

Jingxiao Lyu, Mohannad Mayyas, Osama Salim, Dewei Chu, Rakesh Joshi

Posted

Jan 28, 2019

10.26434/chemrxiv.7637030.v1

Materials Science

Working Paper

Pseudoboehmite Nanorod–Polymethylsilsesquioxane Monoliths Formed by Colloidal Gelation

Gen Hayase

Posted

Jan 29, 2019

10.26434/chemrxiv.7637405.v1

Materials Science

Working Paper

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

Sean M. Ryno, Chad Risko

Posted

Jan 29, 2019

10.26434/chemrxiv.7637870.v1

Biological and Medicinal Chemistry

Working Paper

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

Ilke Ugur Marion, Prasanna Chandrasekhar

Posted

Jan 29, 2019

10.26434/chemrxiv.7637930.v1

Physical Chemistry

Working Paper

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

A. Ozgur Yazaydin, Narasimhan Loganathan, Geoffrey Bowers, Andrey Kalinichev, Brice Firmin Ngouana Wakou, R. Jim Kirkpatrick

Posted

Jan 29, 2019

10.26434/chemrxiv.7638035.v1

Polymer Science

Working Paper

One-Pot Synthesis: Polymers, Hydrogel and Nanoparticles from Natural Extracted Green Materials

sinoj Abraham, Ravichandran H. Kollarigowda

Posted

Jan 29, 2019

10.26434/chemrxiv.7638074.v1

Analytical Chemistry

Working Paper

A Portable 3D-Printed Platform for Point-of-Care Diagnosis of Clostridium Difficile Infection and Malaria

Soichiro Tsuda, Lewis A. Fraser, Salah Sharabi, Mohammed Hezwani, Andrew Kinghorn, Shaolin Liang, Gillian Douce, Julian Tanner, Leroy Cronin

Posted

Jan 29, 2019

10.26434/chemrxiv.7640414.v1

Materials Science

Working Paper

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

Rachel Davidson, Yenny Cubides, Coleman Fincher, Chelsea McLain, Matt Pharr, Homero Castaneda, Sarbajit Banerjee

Posted

Jan 29, 2019

10.26434/chemrxiv.7635980.v1

Organic Chemistry

Working Paper

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

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

Posted

Jan 30, 2019

10.26434/chemrxiv.7645115.v1

Polymer Science

Working Paper

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

Thomas Di Nardo, Caroline Hadad, Albert Nguyen Van Nhien, Audrey Moores

Posted

Jan 30, 2019

10.26434/chemrxiv.7312070.v3

Physical Chemistry

Working Paper

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

Siva Dasetty, John K. Barrows, Sapna Sarupria

Posted

Jan 30, 2019

10.26434/chemrxiv.7640489.v2

Catalysis

Working Paper

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

Janina Willkomm, Erwan Bertin, Marwa Atwa, Jian-Bin Li, Viola I. Birss, Warren Piers

Posted

Jan 30, 2019

10.26434/chemrxiv.7647203.v1

Materials Science

Working Paper

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

Zhaoning Song, Michael J. Heben, Yanfa Yan

Posted

Jan 31, 2019

10.26434/chemrxiv.7649897.v1

Physical Chemistry

Working Paper

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

Aleksandr Georgievich Tyurin, Pavel Anatolyevich Nikolaychuk, Irina Igorevna Kanatyeva

Posted

Jan 31, 2019

10.26434/chemrxiv.7653287.v1

Archive January 2019

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

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

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

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

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

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

Polymorphism of Bulk Boron Nitride

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

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

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

Catalytic Synthesis of Trifluoromethyl Cyclopropenes and Oligo Cyclopropenes

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

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

A Peptoid with Extended Shape in Water

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

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

Dilute Solution Structure of Bottlebrush Polymers

LICHEM 1.1: Recent Improvements and New Capabilities

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

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

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

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

Transport Anomalies Emerging from Strong Correlation in Ionic Liquid Electrolytes

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

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

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

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

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

Integrated CO2 Capture and Conversion into Valuable Hydrocarbons

Gas Permeation Through Single-Crystal ZIF-8 Membranes

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

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

Macrocellular Titanosilicate Monoliths as Highly Efficient Structured Olefin Epoxidation Catalysts

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

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

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

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

Ipomoeassin F Binds Sec61α to Inhibit Protein Translocation

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

Supramolecular Organization and Evaporation of Polymeric Tin Trifluoroacetates

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

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

Intrinsic Flexibility of the EMT Zeolite Framework Under Pressure

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

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

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

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

Methylamines as Nitrogen Precursors in Chemical Vapor Deposition of Gallium Nitride

Enhancing Sidechain Rotamer Sampling Using Non-Equilibrium Candidate Monte Carlo

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

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

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

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

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

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

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

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

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

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

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

Modelling of Fibrillation Induced Selective Cytotoxicity of Phenol Soluble Modulin α3

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

Cyclic Alkyne Approach to Heteroatom-Containing Polycyclic Aromatic Hydrocarbon Scaffolds

Probing Cellular Outcomes Using Heterobivalent Constructs

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

Diacylfuroxans Are Masked Nitrile Oxides That Inhibit GPX4 Covalently

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

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

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

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

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

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

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

Atomic Layer Deposition of InN Using Trimethylindium and Ammonia Plasma

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

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

Synthesis of Simplified Azasordarin Analogs as Potential Antifungal Agents

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

The Periodic Table as a Cultural Meme