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Archive September 2018

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

DNA Detection Using Programmed Bilayer Nanopores

, Authors: Ramkumar Balasubramanian, Sohini Pal, Himanshu Joshi, Banani Chakraborty, Akshay Naik, Manoj Varma, Prabal K. Maiti
Posted
Sep 03, 2018
10.26434/chemrxiv.6940796.v2
 
Category: Catalysis
,
Working Paper
, Title:

Acceptorless amine dehydrogenation and transamination using Pd-doped layered double hydroxides

, Authors: Diana Ainembabazi, Nan An, Jinesh Manayil, Karen Wilson, Adam Lee, Adelina Voutchkova-Kostal
Posted
Sep 03, 2018
10.26434/chemrxiv.6998204.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

SemiEmpirical Born-Oppenheimer Molecular Dynamics (SEBOMD) Within the Amber Biomolecular Package

, Authors: Antoine Marion, Hatice Gokcan, Gerald Monard
Posted
Sep 03, 2018
10.26434/chemrxiv.7033211.v1
 
Category: Materials Science
,
Working Paper
, Title:

Yttrium Oxyhydrides for Photochromic Applications: Correlating Composition and Optical Response

, Authors: Dmitrii Moldarev, Elbruz M. Baba, Marcos V. Moro, Chang C. You, Smagul Zh. Karazhanov, Max Wolff, Daniel Primetzhofer
Posted
Sep 03, 2018
10.26434/chemrxiv.7034585.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

How to Quantify Isotropic Negative Thermal Expansion: Magnitude, Range or Both?

, Authors: Chloe Coates, Andrew Goodwin
Posted
Sep 03, 2018
10.26434/chemrxiv.7035806.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

, Authors: Mohammad Ghahremanpour, Paul J. van Maaren, Carl Caleman, Geoffrey Hutchison, David van der Spoel
Posted
Sep 03, 2018
10.26434/chemrxiv.7035881.v1
 
Category: Catalysis
,
Working Paper
, Title:

Carbon Supports Mitigate Resistivity Limitations in Ni-Mo Alkaline Hydrogen Evolution Electrocatalysts

, Authors: Rituja Patil, Aayush Mantri, Stephen House, Judith C. Yang, James McKone
Posted
Sep 03, 2018
10.26434/chemrxiv.7037264.v1
 
Category: Materials Science
,
Working Paper
, Title:

Two-dimensional Kagome Lattices Made of Hetero Triangulenes are Dirac Semimetals or Single-Band Semiconductors

, Authors: Yu Jing, Thomas Heine
Posted
Sep 03, 2018
10.26434/chemrxiv.7038767.v1
 
Category: Catalysis
,
Working Paper
, Title:

Reaction Networks in Propane Ammoxidation to Acrylonitrile Over Orthorhombic Mo-V-Nb-Te-O Catalyst

, Authors: Salil Bhatt, Soon-Jai Khang, Vadim Guliants
Posted
Sep 03, 2018
10.26434/chemrxiv.7038818.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Small Molecule Permeation Across Membrane Channels: Chemical Modification to Quantify Transport Across OmpF

, Authors: Jiajun Wang, Jayesh Arun Bafna, Satya Prathyusha Bhamidimarri, Mathias Winterhalter
Posted
Sep 04, 2018
10.26434/chemrxiv.7040354.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Grand-Canonical Approach to Density Functional Theory of Electrocatalytic Systems: Thermodynamics of Solid-Liquid Interfaces at Constant Ion and Electrode Potentials

, Authors: Marko Melander, Mikael Kuisma, Thorbjørn Christensen, Karoliina Honkala
Posted
Sep 04, 2018
10.26434/chemrxiv.6796181.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Site Selective Nucleation and Size Control of Gold Nanoparticle Photothermal Antennae on the Pore Structures of a Virus and Confined Drug Delivery

, Authors: Candace Benjamin, Zhuo Chen, Peiyuan Kang, Blake A. Wilson, Na Li, Steven O. Nielsen, Zhenpeng Qin, Jeremiah J. Gassensmith
Posted
Sep 04, 2018
10.26434/chemrxiv.7040318.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

, Authors: Tim Gould
Posted
Sep 05, 2018
10.26434/chemrxiv.7038428.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Reversing Conventional Site-Selectivity in C(sp3)-H Bond Activation

, Authors: guoqin xia, pritha verma, jiang weng, Luoyan Liu, Ziqiang Li, jin-quan yu
Posted
Sep 05, 2018
10.26434/chemrxiv.7040291.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Synthesis of 1,4-anhydro-α-D-Mannopyranose

, Authors: Spencer Williams, PHILLIP VAN DER PEET
Posted
Sep 05, 2018
10.26434/chemrxiv.7040324.v1
 
Category: Materials Science
,
Working Paper
, Title:

Synthesis of Phosphonic Acid Ligands for Nanocrystal Surface Functionalization and Solution Processed Memristors

, Authors: Jonathan De Roo, Zimu Zhou, Jiaying Wang, Loren Deblock, Alfred J. Crosby, Jonathan S. Owen, Stephen S. Nonnenmann
Posted
Sep 05, 2018
10.26434/chemrxiv.7043927.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Effect of Polarizable Environment on Two-Photon Absorption Cross Sections Characterized by the Equation-of-Motion Coupled-Cluster Singles and Doubles Method Combined with the Effective Fragment Potential Approach

, Authors: Kaushik Nanda, Anna Krylov
Posted
Sep 05, 2018
10.26434/chemrxiv.7044389.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

DNA Origami Nanoplate-Based Emulsion with Designed Nanopore Function

, Authors: Daisuke Ishikawa, Yuki Suzuki, Chikako Kurokawa, Masayuki Ohara, Misato Tsuchiya, Masamune Morita, Miho Yanagisawa, Masayuki Endo, Ryuji Kawano, Masahiro Takinoue
Posted
Sep 05, 2018
10.26434/chemrxiv.7046495.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions

, Authors: Matthias Stein, Sergey Melnikov
Posted
Sep 06, 2018
10.26434/chemrxiv.7049063.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Laser Driven Flow Chemistry Platform for Scaling Photochemical Reactions with Visible Light

, Authors: Kaid Harper, Eric Moschetta, shailendra Bordawekar, steven wittenberger
Posted
Sep 06, 2018
10.26434/chemrxiv.7051574.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Controlling Nanoemulsion Surface Chemistry with Poly(2-Oxazoline) Amphiphiles

, Authors: Daniel A. Estabrook, Amanda F. Ennis, Rachael Day, Ellen Sletten
Posted
Sep 06, 2018
10.26434/chemrxiv.7052027.v1
 
Category: Catalysis
,
Working Paper
, Title:

Stereospecific 1,3-H Transfer of Indenols Proceeds via Persistent Ion-Pairs Anchored By NH···Pi Interactions

, Authors: David Ascough, Fernanda Duarte, Robert Paton
Posted
Sep 07, 2018
10.26434/chemrxiv.7057892.v1
 
Category: Catalysis
,
Working Paper
, Title:

Molecular Iodine-Catalyzed Carbonyl-Olefin Metathesis

, Authors: Thanh Vinh Nguyen, Uyen P. N. Tran, Giulia Oss, Martin Breugst, Eric Detmar, Kevin Liyanto
Posted
Sep 07, 2018
10.26434/chemrxiv.7057913.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

OMMProtocol: A Command Line Application to Launch Molecular Dynamics Simulations with OpenMM

, Authors: Jaime Rodríguez-Guerra Pedregal, Lur Alonso-Cotchico, Lorea Velasco-Carneros, Jean-Didier Maréchal
Posted
Sep 10, 2018
10.26434/chemrxiv.7059263.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Flux Melting of Metal-Organic Frameworks

, Authors: Louis Longley, Sean M. Collins, Glen J. Smales, Ilknur Erucar, Ang Qiao, Jingwei Hou, Cara M. Doherty, Aaron Thornton, Anita J. Hill, Xiao Yu, Nicholas J. Terrill, Andrew J Smith, Seth M. Cohen, Paul A. Midgley, David A. Keen, Shane G. Telfer, Thomas Bennett
Posted
Sep 10, 2018
10.26434/chemrxiv.7058033.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Phase-Transferable Force Field for Alkali Halides

, Authors: Marie-Madeleine Walz, Mohammad Ghahremanpour, Paul J. van Maaren, David van der Spoel
Posted
Sep 10, 2018
10.26434/chemrxiv.7057874.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Carbon Chain Growth by Sequential Reactions of CO and CO2 with a Transition Metal Carbonyl Complex

, Authors: Richard Kong, Mark Crimmin
Posted
Sep 10, 2018
10.26434/chemrxiv.7064474.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cyclopentannulation and Cyclodehydrogenation of Isomerically Pure 5,11-Dibromo-Anthradithiophenes Leading to Contorted Aromatics

, Authors: Sambasiva Bheemireddy, Waseem A. Hussain, Ain Uddin, Yachu Du, Matthew Hautzinger, Paul Kevorkian, Frankie Petrie, Kyle Plunkett
Posted
Sep 10, 2018
10.26434/chemrxiv.7066622.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Engineering Electronic Structure to Protect Phase Memory in Molecular Qubits by Minimising Orbital Angular Momentum

, Authors: Ana Maria Ariciu, David H. Woen, Daniel N. Huh, Lydia Nodaraki, Andreas Kostopoulos, Conrad Goodwin, Nicholas Chilton, Eric J. L. McInnes, Richard Winpenny, William J. Evans, Floriana Tuna
Posted
Sep 10, 2018
10.26434/chemrxiv.7067645.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Correlating Blocking Temperatures in Single Molecule Magnets with Raman Relaxation

, Authors: Marcus J. Giansiracusa, Andreas Kostopoulos, George F. S. Whitehead, David Collison, Floriana Tuna, Richard Winpenny, Nicholas Chilton
Posted
Sep 11, 2018
10.26434/chemrxiv.7067669.v1
 
Category: Catalysis
,
Working Paper
, Title:

Ligand-Accelerated Non-Directed C–H Cyanation of Arenes

, Authors: Luoyan Liu, Kap-Sun Yeung, jin-quan yu
Posted
Sep 11, 2018
10.26434/chemrxiv.7069658.v1
 
Category: Catalysis
,
Working Paper
, Title:

A Series of Metal-Organic Frameworks for Selective CO2 Capture and Catalytic Oxidative Carboxylation of Olefins

, Authors: Huong T. D. Nguyen, Y B. N. Tran, Hung N. Nguyen, Tranh C. Nguyen, Felipe Gándara, Phuong Nguyen
Posted
Sep 11, 2018
10.26434/chemrxiv.7068509.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Capacitive Performance of Water-in-Salt Electrolyte in Supercapacitors: a Simulation Study

, Authors: Zhujie Li, Guillaume Jeanmairet, Trinidad Mendez-Morales, Benjamin Rotenberg, Mathieu Salanne
Posted
Sep 11, 2018
10.26434/chemrxiv.6933110.v2
 
Category: Materials Science
,
Working Paper
, Title:

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

, Authors: Mihails Arhangelskis, Athanassis Katsenis, Novendra Novendra, Zamirbek Akimbekov, Dayaker Gandrath, Joseph Marrett, Ghada Ayoub, Andrew Morris, Omar Farha, Tomislav Friscic, Alexandra Navrotsky
Posted
Sep 11, 2018
10.26434/chemrxiv.7072577.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design, Synthesis and Characterization of Covalent KDM5 Inhibitors

, Authors: Saleta Vazquez-Rodriguez, Miranda Wright, Catherine Rogers, Adam Cribbs, Srikannathasan Velupillai, Martin Philpott, Henry Lee, James E. Dunford, Kilian Huber, Matthew B. Robers, Jim Vasta, Marie-Laetitia Thezenas, Sarah Bonham, Benedikt M. Kessler, James Bennett, Oleg Fedorov, Florence Raynaud, Adam Donovan, Julian Blagg, Vassilios Bavetsias, Udo Oppermann, Akane Kawamura, Paul Brennan
Posted
Sep 11, 2018
10.26434/chemrxiv.7072592.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Kinetic and Thermodynamic Study of Methylene Blue Adsorption onto Chitosan: Insights about Metachromasy Occurrence on Wastewater Remediation

, Authors: Julian Kellner-Rogers, Jeffrey Taylor, Arvid M. Masud, Nirupam Aich, Alexandre Pinto
Posted
Sep 12, 2018
10.26434/chemrxiv.7074842.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fabrication of Highly Ordered Sn Nanowires in Anodic Aluminum Oxide Templates by Using AC Electrochemical Method

, Authors: Mastooreh Seyedi, Mozhdeh Saba
Posted
Sep 12, 2018
10.26434/chemrxiv.7075127.v1
 
Category: Materials Science
,
Working Paper
, Title:

Strongly Coloured Thiocyanate Frameworks with Perovskite-Analogue Structures

, Authors: Matthew Cliffe, Evan Keyzer, Matthew Dunstan, Shahab Ahmad, Michael F. L. De Volder, Felix Deschler, Andrew J. Morris, Clare P. Grey
Posted
Sep 12, 2018
10.26434/chemrxiv.7076462.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

, Authors: Kyle Reeves, Damien Dambournet, Christel Laberty-Robert, Rodolphe Vuilleumier, Mathieu Salanne
Posted
Sep 12, 2018
10.26434/chemrxiv.7076816.v1
 
Category: Nanoscience
,
Working Paper
, Title:

One-Step Femtosecond Laser Ablation Synthesis of Sub-5 Nm Gold Nanoparticles Embedded in Silica

, Authors: Mallory John, Katharine Tibbetts
Posted
Sep 13, 2018
10.26434/chemrxiv.7077458.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Peak Force Visible Microscopy for Determination of Exciton Diffusion Length in Organic Photovoltaic Blends

, Authors: Haomin Wang, Le Wang, Yuequn Shang, Zhijun Ning, Xiaoji Xu
Posted
Sep 13, 2018
10.26434/chemrxiv.7077872.v1
 
Category: Materials Science
,
Working Paper
, Title:

MOF Decomposition and Introduction of Repairable Defects Using a Photodegradable Strut

, Authors: Jingjing Yan, John MacDonald, Shawn Burdette
Posted
Sep 13, 2018
10.26434/chemrxiv.7081151.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Simple Magneto-Structural Correlation for Dysprosium(III) Single-Molecule Magnets with Ligands on the Anisotropy Axis

, Authors: You-Song Ding, Richard Winpenny, Yan-Zhen Zheng
Posted
Sep 13, 2018
10.26434/chemrxiv.7083038.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Palladium–Catalysed Magnesiation of Benzene

, Authors: Martí Garçon, Andrew J. P. White, Mark Crimmin
Posted
Sep 14, 2018
10.26434/chemrxiv.7082987.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Optoregulated Drug Release from an Engineered Living Hydrogel

, Authors: Shrikrishnan Sankaran, Judith Becker, Christoph Wittmann, Aránzazu del Campo
Posted
Sep 14, 2018
10.26434/chemrxiv.7087010.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fluorescence Enhancement of a Microbial Rhodopsin via Electronic Reprogramming

, Authors: Maria del Carmen Marin, Damianos Agathangelou, Yoelvis Orozco-González, Alessio Valentini, Yoshitaka Kato, Rei Abe-Yoshizumi, Hideki Kandori, Ahreum Choi, Kwang-Hwan Jung, Stefan Haacke
Posted
Sep 17, 2018
10.26434/chemrxiv.7083257.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Primary α-Tertiary Amine Synthesis via α-C–H Functionalization

, Authors: Dhananjayan Vasu, Ángel L. Fuentes de Arriba, Jamie Leitch, Antoine de Gombert, Darren J. Dixon
Posted
Sep 17, 2018
10.26434/chemrxiv.6653381.v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure, Synthesis of Hierridin C and Discovery of Prevalent Alkylresorcinol Biosynthesis in Picocyanobacteria

, Authors: Margarida Costa, Ivo E. Sampaio-Dias, Raquel Castelo-Branco, Hugo Scharfenstein, Roberta Rezende de Castro, Artur Silva, Maria Paula Cruz Schneider, Maria João Araújo, Rosário Martins, Valentina F. Domingues, Fatima Nogueira, Vera Camões, Vitor M. Vasconcelos, Pedro Leao
Posted
Sep 18, 2018
10.26434/chemrxiv.7090526.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of an MLLT1/3 YEATS Domain Chemical Probe

, Authors: Moses Moustakim, Thomas Christott, Octovia P. Monteiro, James Bennett, Charline Giroud, Jennifer Ward, Catherine Rogers, Paul Smith, Ioanna Panagakou, Laura Diaz Saez, Suet Ling Felce, Vicki Gamble, Carina Gileadi, Nadia Halidi, David Heidenreich, Apirat Chaikuad, Stefan Knapp, Kilian Huber, Gillian Farnie, Jag Heer, Nenad Manevski, Gennady Poda, Rima Al-awar, Darren J. Dixon, Paul E. Brennan, Oleg Fedorov
Posted
Sep 18, 2018
10.26434/chemrxiv.7090547.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Xenon Trioxide Adducts of O-Donor Ligands; [(CH3)2CO]3XeO3, [(CH3)2SO]3(XeO3)2, (C5H5NO)3(XeO3)2, and [(C6H5)3PO]2XeO3

, Authors: Katherine Marczenko, James Goettel, Gary Schrobilgen
Posted
Sep 18, 2018
10.26434/chemrxiv.7092263.v1
 
Category: Materials Science
,
Working Paper
, Title:

New Modular Calamitic Ligands for Self-Assembly of Thermostable Quantum Dot Microcapsules via Nematic Templating

, Authors: Amir Keshavarz, Sheida Riahinasab, Linda Hirst, Ben Stokes
Posted
Sep 18, 2018
10.26434/chemrxiv.7092821.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Formal Synthesis of Actinoranone Using a Racemization-Free One-Pot Semipinacol Rearrangement/Wittig Reaction

, Authors: Martina Menger, Mathias Christmann
Posted
Sep 18, 2018
10.26434/chemrxiv.7092833.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Molecular Dynamics Study of the Solvation of Carbon Dioxide and Other Compounds in the Ionic Liquids [emim][B(CN)4] and [emim][NTf2]

, Authors: Ana Silveira, Selva Pereda, Frederico W. Tavares, Charlles Abreu
Posted
Sep 18, 2018
10.26434/chemrxiv.7093325.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Transferable Machine-Learning Model of the Electron Density

, Authors: Clemence Corminboeuf, Michele Ceriotti, Benjamin Meyer, Alberto Fabrizio, Andrea Grisafi, David M. Wilkins
Posted
Sep 18, 2018
10.26434/chemrxiv.7093589.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

On the Conrotatory Ring Opening of 3-Carbomethoxycyclobutene Vis-À-Vis 3-Carbomethoxy-1,2-Benzocyclobutene and the Predominant Inward Opening of 3-Dimethylaminocarbonyl-1,2-Benzocyclobutene

, Authors: Veejendra Yadav, Dasari L V K Prasad, Arpita Yadav, Maddali L N Rao
Posted
Sep 18, 2018
10.26434/chemrxiv.7094003.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Thermally-Triggered Effervescent Mixing for Assay Automation

, Authors: John Goertz, Andrew Lippe, Ian White
Posted
Sep 18, 2018
10.26434/chemrxiv.7094297.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Phase-Plane Geometries in Coupled Enzyme Assays

, Authors: Justin Eilertsen, Wylie Stroberg, Santiago Schnell
Posted
Sep 19, 2018
10.26434/chemrxiv.5923786.v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Extending the Crystal Landscape Through Electric Field Controlled Crystallization – a Molecular Dynamics Case Study

, Authors: conor parks, Andy Koswa, Hsien-Hsin Tung, Nandkishor Nere, shailendra Bordawekar, Zoltan K. Nagy, Doraiswami Ramkrishna
Posted
Sep 19, 2018
10.26434/chemrxiv.7094564.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Charging of Carboxylic Acid Monolayers with Monovalent Ions at Low Ionic Strengths: Molecular Insight Revealed by Vibrational Sum Frequency Spectroscopy

, Authors: Eric Tyrode, Robert W. Corkery
Posted
Sep 19, 2018
10.26434/chemrxiv.7096331.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DeepSMILES: An Adaptation of SMILES for Use in Machine-Learning of Chemical Structures

, Authors: Noel O'Boyle, Andrew Dalke
Posted
Sep 19, 2018
10.26434/chemrxiv.7097960.v1
 
Category: Materials Science
,
Working Paper
, Title:

Probing the Dynamic Self-Assembly Behaviour of Photoswitchable Wormlike Micelles in Real Time

, Authors: Elaine A. Kelly, Judith E. Houston, Rachel Evans
Posted
Sep 19, 2018
10.26434/chemrxiv.7098695.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Aliphatic Radical Relay Heck Reaction at Unactivated C(sp3)–H Sites of Alcohols

, Authors: Padon Chuentragool, Dongari Yadagiri, Taiki Morita, Sumon Sarkar, Marvin Parasram, Yang Wang, Vladimir Gevorgyan
Posted
Sep 20, 2018
10.26434/chemrxiv.7108304.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cooperative Adsorption of Carbon Disulfide in Diamine-Appended Metal– Organic Frameworks

, Authors: C. Michael McGuirk, Rebecca L. Siegelman, Walter S. Drisdell, Tomče Runčevski, Phillip J. Milner, Julia Oktawiec, Liwen F. Wan, Gregory M. Su, Henry Z. H. Jiang, Douglas A. Reed, Miguel I. Gonzalez, David Prendergast, Jeffrey R. Long
Posted
Sep 20, 2018
10.26434/chemrxiv.7108631.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Influence of Metal Substitution on the Pressure-Induced Phase Change in Flexible Zeolitic Imidazolate Frameworks

, Authors: C. Michael McGuirk, Tomče Runčevski, Julia Oktawiec, Ari Turkiewicz, mercedes K. taylor, Jeffrey R. Long
Posted
Sep 20, 2018
10.26434/chemrxiv.7108706.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Orientational Order in Self-Assembled Nanocrystal Superlattices

, Authors: Zhaochuan Fan, Michael Gruenwald
Posted
Sep 20, 2018
10.26434/chemrxiv.7108769.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Wireless Bioelectronic Nanosystems for Intracellular Communication

, Authors: Paola Sanjuán-Alberte, Sidahmed A Abayzeed, Rafael Fuentes-Domínguez, María E Alea-Reyesd, Matthew Clark, Richard Hague, Morgan Alexander, Lluïsa Pérez-García, Frankie Rawson
Posted
Sep 21, 2018
10.26434/chemrxiv.7106171.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Charge Transfer Complexation Boosts Molecular Conductance Through Fermi Level Pinning

, Authors: Kun Wang, Andrea Vezzoli, Iain Grace, Maeve McLaughlin, Richard Nichols, Bingqian Xu, Colin Lambert, Simon Higgins
Posted
Sep 21, 2018
10.26434/chemrxiv.7110788.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Post Glycosylation Diversification (PGD): An Approach for Assembling Collections of Glycosylated Small Molecules

, Authors: Zachary Cannone, Ala Shaqra, Chris Lorenc, Liza Henowitz, Santosh Keshipeddy, Victoria Robinson, Adam Zweifach, Dennis Wright, Mark Peczuh
Posted
Sep 21, 2018
10.26434/chemrxiv.7090667.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Lignin-Containing Photoactive Resins for 3D Printing by Stereolithography

, Authors: Jordan T. Sutton, Kalavathy Rajan, David Harper, Stephen Chmely
Posted
Sep 21, 2018
10.26434/chemrxiv.6820229.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interfacial Heterogeneity is Essential to Water Extraction into Organic Solvents

, Authors: Michael Servis, Aurora Clark
Posted
Sep 24, 2018
10.26434/chemrxiv.7117895.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Enantioselective Benzylation Directly from Aryl Acetic Acids

, Authors: Patrick Moon, Zhongyu Wie, Rylan Lundgren
Posted
Sep 24, 2018
10.26434/chemrxiv.7119887.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

, Authors: Charles D. Griego, Karthikeyan Saravanan, John Keith
Posted
Sep 24, 2018
10.26434/chemrxiv.7122089.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Major and Trace Elements in the Humic Acid

, Authors: Zoltán Kis, Katalin Gméling, Tímea Kocsis, János Osán, Mihály András Pocsai, Károly Tőkési, Imre Ferenc Barna, Gyula Pádi
Posted
Sep 24, 2018
10.26434/chemrxiv.7122413.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Flow Battery Electroanalysis 2: Influence of Surface Pretreatment on Fe(III/II) Redox Chemistry at Carbon Electrodes

, Authors: Tejal Sawant, James McKone
Posted
Sep 25, 2018
10.26434/chemrxiv.7125107.v1
 
Category: Materials Science
,
Working Paper
, Title:

Inkjet-Printed Mesoporous TiO2 and Perovskite Layers for High Efficiency Perovskite Solar Cells

, Authors: Aron Huckaba, Yonghui Lee, Rui Xia, Sanghyun Paek, Victor Costa Bassetto, Emad Oveisi, Andreas Lesch, Sachin Kinge, Paul Dyson, Hubert Girault, Mohammad Khaja Nazeeruddin
Posted
Sep 25, 2018
10.26434/chemrxiv.7127066.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

SDFEater: A Parser for Chemoinformatics Formats

, Authors: Łukasz Szeremeta
Posted
Sep 25, 2018
10.26434/chemrxiv.7123193.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SAMPL6 Challenge Results from pKa Predictions Based on a General Gaussian Process Model

, Authors: Caitlin C. Bannan, David Mobley, A. Geoff Skillman
Posted
Sep 26, 2018
10.26434/chemrxiv.6406505.v2
 
Category: Nanoscience
,
Working Paper
, Title:

Few Layer 2D Pnictogens (P & Sb) Catalyze the Alkylation of Soft Nucleophiles with Esters

, Authors: Vicent Lloret, Miguel Ángel Rivero-Crespo, José Alejandro Vidal-Moya, Stefan Wild, Antonio Doménech-Carbó, Bettina S.J. Heller, Sunghwan Shin, Hans-Peter Steinrück, Florian Maier, Frank Hauke, Maria Varela, Andreas Hirsch, Antonio Leyva–Pérez, Gonzalo Abellán
Posted
Sep 26, 2018
10.26434/chemrxiv.7123184.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters

, Authors: Alexandre Brethomé, Stephen P. Fletcher, Robert Paton
Posted
Sep 26, 2018
10.26434/chemrxiv.7125656.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Jones-Ray Effect Is Not Caused by Surface Active Impurities

, Authors: Halil I. Okur, Chad Drexler, Eric Tyrode, Paul S. Cremer, Sylvie Roke
Posted
Sep 26, 2018
10.26434/chemrxiv.7123181.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Revealing Quantum Mechanical Effects in Enzyme Catalysis with Large-Scale Electronic Structure Simulation

, Authors: Zhongyue Yang, Rimsha Mehmood, Mengyi Wang, Helena W. Qi, Adam H. Steeves, Heather Kulik
Posted
Sep 26, 2018
10.26434/chemrxiv.7130795.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Carbonyl-Olefin Metathesis of Aliphatic Ketones: Iron(III) HomoDimers as Lewis Acidic Superelectrophiles

, Authors: Haley Albright, Paul S. Riehl, Christopher C. McAtee, Jolene P. Reid, Jacob R. Ludwig, Lindsey A. Karp, Paul M. Zimmerman, Matthew S. Sigman, Corinna S. Schindler
Posted
Sep 26, 2018
10.26434/chemrxiv.7130801.v1
 
Category: Catalysis
,
Working Paper
, Title:

A Biocatalytic Platform for Synthesis of Chiral α-Trifluoromethylated Organoborons

, Authors: Xiongyi Huang, Marc Garcia-Borràs, Kun Miao, S. B. Jennifer Kan, Arjun Zutshi, K. N. Houk, Frances H. Arnold
Posted
Sep 26, 2018
10.26434/chemrxiv.7130852.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Revealing Solvent-Dependent Folding Behavior of Mycolic Acids from Mycobacterium Tuberculosis by Advanced Simulation Analysis

, Authors: Wilma Groenewald, Ricardo Parra Cruz, Christof Jaeger, Anna Croft
Posted
Sep 27, 2018
10.26434/chemrxiv.7133735.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evaluation of Cross-Validation Strategies in Sequence-Based Binding Prediction Using Deep Learning

, Authors: Angela Lopez-del Rio, Alfons Nonell-Canals, David Vidal, Alexandre Perera-Lluna
Posted
Sep 27, 2018
10.26434/chemrxiv.7133885.v1
 
Category: Materials Science
,
Working Paper
, Title:

Multi- and In-Stabilities in Gas Partitioning Between Nanoporous Materials and Rubber Balloons

, Authors: Cory Simon, carlo carraro
Posted
Sep 27, 2018
10.26434/chemrxiv.7135928.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Unifying the Alkaline Hydrogen Evolution/oxidation Reactions Kinetics by Identifying the Roles of Hydroxyl-Water-Cation Adducts

, Authors: Ershuai Liu, Jingkun Li, Li Jiao, Huong Thi Thanh Doan, Zeyan Liu, Zipeng Zhao, Yu Huang, Kuzhikalail. M. Abraham, Sanjeev Mukerjee, Qingying Jia
Posted
Sep 27, 2018
10.26434/chemrxiv.7137026.v1
 
Category: Chemical Education
,
Working Paper
, Title:

A Simple and Practical Method for Incorporating Augmented Reality into the Classroom and Laboratory

, Authors: Kyle Plunkett
Posted
Sep 27, 2018
10.26434/chemrxiv.7137827.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Biopolymer Based 3D Printable Hydrogel for Toxic Metal Adsorption from Water

, Authors: Gayan A. Appuhamillage, Danielle Berry, Candace Benjamin, Michael A. Luzuriaga, John C. Reagan, Jeremiah J. Gassensmith, Ron Smaldone
Posted
Sep 28, 2018
10.26434/chemrxiv.7137680.v1
 
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