Archive | ChemRxiv | Cambridge Open Engage

Biological and Medicinal Chemistry

Working Paper

DNA Detection Using Programmed Bilayer Nanopores

Ramkumar Balasubramanian, Sohini Pal, Himanshu Joshi, Banani Chakraborty, Akshay Naik, Manoj Varma, Prabal K. Maiti

Version undefined posted 03 September 2018

Posted

Sep 03, 2018

10.26434/chemrxiv.6940796.v2

Catalysis

Working Paper

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

Diana Ainembabazi, Nan An, Jinesh Manayil, Karen Wilson, Adam Lee, Adelina Voutchkova-Kostal

Version undefined posted 03 September 2018

Posted

Sep 03, 2018

10.26434/chemrxiv.6998204.v2

Physical Chemistry

Working Paper

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

Antoine Marion, Hatice Gokcan, Gerald Monard

Version undefined posted 03 September 2018

Posted

Sep 03, 2018

10.26434/chemrxiv.7033211.v1

Materials Science

Working Paper

Yttrium Oxyhydrides for Photochromic Applications: Correlating Composition and Optical Response

Dmitrii Moldarev, Elbruz M. Baba, Marcos V. Moro, Chang C. You, Smagul Zh. Karazhanov, Max Wolff, Daniel Primetzhofer

Version undefined posted 03 September 2018

Posted

Sep 03, 2018

10.26434/chemrxiv.7034585.v1

Physical Chemistry

Working Paper

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

Chloe Coates, Andrew Goodwin

Version undefined posted 03 September 2018

Posted

Sep 03, 2018

10.26434/chemrxiv.7035806.v1

Theoretical and Computational Chemistry

Working Paper

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

Mohammad Ghahremanpour, Paul J. van Maaren, Carl Caleman, Geoffrey Hutchison, David van der Spoel

Version undefined posted 03 September 2018

Posted

Sep 03, 2018

10.26434/chemrxiv.7035881.v1

Catalysis

Working Paper

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

Rituja Patil, Aayush Mantri, Stephen House, Judith C. Yang, James McKone

Version undefined posted 03 September 2018

Posted

Sep 03, 2018

10.26434/chemrxiv.7037264.v1

Materials Science

Working Paper

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

Yu Jing, Thomas Heine

Version undefined posted 03 September 2018

Posted

Sep 03, 2018

10.26434/chemrxiv.7038767.v1

Catalysis

Working Paper

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

Salil Bhatt, Soon-Jai Khang, Vadim Guliants

Version undefined posted 03 September 2018

Posted

Sep 03, 2018

10.26434/chemrxiv.7038818.v1

Biological and Medicinal Chemistry

Working Paper

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

Jiajun Wang, Jayesh Arun Bafna, Satya Prathyusha Bhamidimarri, Mathias Winterhalter

Version undefined posted 04 September 2018

Posted

Sep 04, 2018

10.26434/chemrxiv.7040354.v1

Physical Chemistry

Working Paper

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

Marko Melander, Mikael Kuisma, Thorbjørn Christensen, Karoliina Honkala

Version undefined posted 04 September 2018

Posted

Sep 04, 2018

10.26434/chemrxiv.6796181.v2

Biological and Medicinal Chemistry

Working Paper

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

Candace Benjamin, Zhuo Chen, Peiyuan Kang, Blake A. Wilson, Na Li, Steven O. Nielsen, Zhenpeng Qin, Jeremiah J. Gassensmith

Version undefined posted 04 September 2018

Posted

Sep 04, 2018

10.26434/chemrxiv.7040318.v2

Theoretical and Computational Chemistry

Working Paper

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

Tim Gould

Version undefined posted 05 September 2018

Posted

Sep 05, 2018

10.26434/chemrxiv.7038428.v2

Organometallic Chemistry

Working Paper

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

guoqin xia, pritha verma, jiang weng, Luoyan Liu, Ziqiang Li, jin-quan yu

Version undefined posted 05 September 2018

Posted

Sep 05, 2018

10.26434/chemrxiv.7040291.v1

Organic Chemistry

Working Paper

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

Spencer Williams, PHILLIP VAN DER PEET

Version undefined posted 05 September 2018

Posted

Sep 05, 2018

10.26434/chemrxiv.7040324.v1

Materials Science

Working Paper

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

Jonathan De Roo, Zimu Zhou, Jiaying Wang, Loren Deblock, Alfred J. Crosby, Jonathan S. Owen, Stephen S. Nonnenmann

Version undefined posted 05 September 2018

Posted

Sep 05, 2018

10.26434/chemrxiv.7043927.v1

Theoretical and Computational Chemistry

Working Paper

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

Kaushik Nanda, Anna Krylov

Version undefined posted 05 September 2018

Posted

Sep 05, 2018

10.26434/chemrxiv.7044389.v1

Physical Chemistry

Working Paper

DNA Origami Nanoplate-Based Emulsion with Designed Nanopore Function

Daisuke Ishikawa, Yuki Suzuki, Chikako Kurokawa, Masayuki Ohara, Misato Tsuchiya, Masamune Morita, Miho Yanagisawa, Masayuki Endo, Ryuji Kawano, Masahiro Takinoue

Version undefined posted 05 September 2018

Posted

Sep 05, 2018

10.26434/chemrxiv.7046495.v1

Physical Chemistry

Working Paper

Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions

Matthias Stein, Sergey Melnikov

Version undefined posted 06 September 2018

Posted

Sep 06, 2018

10.26434/chemrxiv.7049063.v1

Organic Chemistry

Working Paper

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

Kaid Harper, Eric Moschetta, shailendra Bordawekar, steven wittenberger

Version undefined posted 06 September 2018

Posted

Sep 06, 2018

10.26434/chemrxiv.7051574.v1

Polymer Science

Working Paper

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

Daniel A. Estabrook, Amanda F. Ennis, Rachael Day, Ellen Sletten

Version undefined posted 06 September 2018

Posted

Sep 06, 2018

10.26434/chemrxiv.7052027.v1

Catalysis

Working Paper

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

David Ascough, Fernanda Duarte, Robert Paton

Version undefined posted 07 September 2018

Posted

Sep 07, 2018

10.26434/chemrxiv.7057892.v1

Catalysis

Working Paper

Molecular Iodine-Catalyzed Carbonyl-Olefin Metathesis

Thanh Vinh Nguyen, Uyen P. N. Tran, Giulia Oss, Martin Breugst, Eric Detmar, Kevin Liyanto

Version undefined posted 07 September 2018

Posted

Sep 07, 2018

10.26434/chemrxiv.7057913.v1

Theoretical and Computational Chemistry

Working Paper

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

Jaime Rodríguez-Guerra Pedregal, Lur Alonso-Cotchico, Lorea Velasco-Carneros, Jean-Didier Maréchal

Version undefined posted 10 September 2018

Posted

Sep 10, 2018

10.26434/chemrxiv.7059263.v1

Physical Chemistry

Working Paper

Flux Melting of Metal-Organic Frameworks

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

Version undefined posted 10 September 2018

Posted

Sep 10, 2018

10.26434/chemrxiv.7058033.v1

Theoretical and Computational Chemistry

Working Paper

Phase-Transferable Force Field for Alkali Halides

Marie-Madeleine Walz, Mohammad Ghahremanpour, Paul J. van Maaren, David van der Spoel

Version undefined posted 10 September 2018

Posted

Sep 10, 2018

10.26434/chemrxiv.7057874.v1

Organometallic Chemistry

Working Paper

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

Richard Kong, Mark Crimmin

Version undefined posted 10 September 2018

Posted

Sep 10, 2018

10.26434/chemrxiv.7064474.v1

Organic Chemistry

Working Paper

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

Sambasiva Bheemireddy, Waseem A. Hussain, Ain Uddin, Yachu Du, Matthew Hautzinger, Paul Kevorkian, Frankie Petrie, Kyle Plunkett

Version undefined posted 10 September 2018

Posted

Sep 10, 2018

10.26434/chemrxiv.7066622.v1

Inorganic Chemistry

Working Paper

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

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

Version undefined posted 10 September 2018

Posted

Sep 10, 2018

10.26434/chemrxiv.7067645.v1

Inorganic Chemistry

Working Paper

Correlating Blocking Temperatures in Single Molecule Magnets with Raman Relaxation

Marcus J. Giansiracusa, Andreas Kostopoulos, George F. S. Whitehead, David Collison, Floriana Tuna, Richard Winpenny, Nicholas Chilton

Version undefined posted 11 September 2018

Posted

Sep 11, 2018

10.26434/chemrxiv.7067669.v1

Catalysis

Working Paper

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

Luoyan Liu, Kap-Sun Yeung, jin-quan yu

Version undefined posted 11 September 2018

Posted

Sep 11, 2018

10.26434/chemrxiv.7069658.v1

Catalysis

Working Paper

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

Huong T. D. Nguyen, Y B. N. Tran, Hung N. Nguyen, Tranh C. Nguyen, Felipe Gándara, Phuong Nguyen

Version undefined posted 11 September 2018

Posted

Sep 11, 2018

10.26434/chemrxiv.7068509.v1

Physical Chemistry

Working Paper

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

Zhujie Li, Guillaume Jeanmairet, Trinidad Mendez-Morales, Benjamin Rotenberg, Mathieu Salanne

Version undefined posted 11 September 2018

Posted

Sep 11, 2018

10.26434/chemrxiv.6933110.v2

Materials Science

Working Paper

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

Mihails Arhangelskis, Athanassis Katsenis, Novendra Novendra, Zamirbek Akimbekov, Dayaker Gandrath, Joseph Marrett, Ghada Ayoub, Andrew Morris, Omar Farha, Tomislav Friscic, Alexandra Navrotsky

Version undefined posted 11 September 2018

Posted

Sep 11, 2018

10.26434/chemrxiv.7072577.v1

Biological and Medicinal Chemistry

Working Paper

Design, Synthesis and Characterization of Covalent KDM5 Inhibitors

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

Version undefined posted 11 September 2018

Posted

Sep 11, 2018

10.26434/chemrxiv.7072592.v1

Earth, Space, and Environmental Chemistry

Working Paper

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

Julian Kellner-Rogers, Jeffrey Taylor, Arvid M. Masud, Nirupam Aich, Alexandre Pinto

Version undefined posted 12 September 2018

Posted

Sep 12, 2018

10.26434/chemrxiv.7074842.v1

Analytical Chemistry

Working Paper

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

Mastooreh Seyedi, Mozhdeh Saba

Version undefined posted 12 September 2018

Posted

Sep 12, 2018

10.26434/chemrxiv.7075127.v1

Materials Science

Working Paper

Strongly Coloured Thiocyanate Frameworks with Perovskite-Analogue Structures

Matthew Cliffe, Evan Keyzer, Matthew Dunstan, Shahab Ahmad, Michael F. L. De Volder, Felix Deschler, Andrew J. Morris, Clare P. Grey

Version undefined posted 12 September 2018

Posted

Sep 12, 2018

10.26434/chemrxiv.7076462.v1

Physical Chemistry

Working Paper

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

Kyle Reeves, Damien Dambournet, Christel Laberty-Robert, Rodolphe Vuilleumier, Mathieu Salanne

Version undefined posted 12 September 2018

Posted

Sep 12, 2018

10.26434/chemrxiv.7076816.v1

Nanoscience

Working Paper

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

Mallory John, Katharine Tibbetts

Version undefined posted 13 September 2018

Posted

Sep 13, 2018

10.26434/chemrxiv.7077458.v1

Analytical Chemistry

Working Paper

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

Haomin Wang, Le Wang, Yuequn Shang, Zhijun Ning, Xiaoji Xu

Version undefined posted 13 September 2018

Posted

Sep 13, 2018

10.26434/chemrxiv.7077872.v1

Materials Science

Working Paper

MOF Decomposition and Introduction of Repairable Defects Using a Photodegradable Strut

Jingjing Yan, John MacDonald, Shawn Burdette

Version undefined posted 13 September 2018

Posted

Sep 13, 2018

10.26434/chemrxiv.7081151.v1

Inorganic Chemistry

Working Paper

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

You-Song Ding, Richard Winpenny, Yan-Zhen Zheng

Version undefined posted 13 September 2018

Posted

Sep 13, 2018

10.26434/chemrxiv.7083038.v1

Organometallic Chemistry

Working Paper

Palladium–Catalysed Magnesiation of Benzene

Martí Garçon, Andrew J. P. White, Mark Crimmin

Version undefined posted 14 September 2018

Posted

Sep 14, 2018

10.26434/chemrxiv.7082987.v1

Biological and Medicinal Chemistry

Working Paper

Optoregulated Drug Release from an Engineered Living Hydrogel

Shrikrishnan Sankaran, Judith Becker, Christoph Wittmann, Aránzazu del Campo

Version undefined posted 14 September 2018

Posted

Sep 14, 2018

10.26434/chemrxiv.7087010.v1

Physical Chemistry

Working Paper

Fluorescence Enhancement of a Microbial Rhodopsin via Electronic Reprogramming

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

Version undefined posted 17 September 2018

Posted

Sep 17, 2018

10.26434/chemrxiv.7083257.v2

Organic Chemistry

Working Paper

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

Dhananjayan Vasu, Ángel L. Fuentes de Arriba, Jamie Leitch, Antoine de Gombert, Darren J. Dixon

Version undefined posted 17 September 2018

Posted

Sep 17, 2018

10.26434/chemrxiv.6653381.v4

Biological and Medicinal Chemistry

Working Paper

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

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

Version undefined posted 18 September 2018

Posted

Sep 18, 2018

10.26434/chemrxiv.7090526.v1

Biological and Medicinal Chemistry

Working Paper

Discovery of an MLLT1/3 YEATS Domain Chemical Probe

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

Version undefined posted 18 September 2018

Posted

Sep 18, 2018

10.26434/chemrxiv.7090547.v1

Inorganic Chemistry

Working Paper

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

Katherine Marczenko, James Goettel, Gary Schrobilgen

Version undefined posted 18 September 2018

Posted

Sep 18, 2018

10.26434/chemrxiv.7092263.v1

Materials Science

Working Paper

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

Amir Keshavarz, Sheida Riahinasab, Linda Hirst, Ben Stokes

Version undefined posted 18 September 2018

Posted

Sep 18, 2018

10.26434/chemrxiv.7092821.v1

Biological and Medicinal Chemistry

Working Paper

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

Martina Menger, Mathias Christmann

Version undefined posted 18 September 2018

Posted

Sep 18, 2018

10.26434/chemrxiv.7092833.v1

Physical Chemistry

Working Paper

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

Ana Silveira, Selva Pereda, Frederico W. Tavares, Charlles Abreu

Version undefined posted 18 September 2018

Posted

Sep 18, 2018

10.26434/chemrxiv.7093325.v1

Theoretical and Computational Chemistry

Working Paper

A Transferable Machine-Learning Model of the Electron Density

Clemence Corminboeuf, Michele Ceriotti, Benjamin Meyer, Alberto Fabrizio, Andrea Grisafi, David M. Wilkins

Version undefined posted 18 September 2018

Posted

Sep 18, 2018

10.26434/chemrxiv.7093589.v1

Organic Chemistry

Working Paper

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

Veejendra Yadav, Dasari L V K Prasad, Arpita Yadav, Maddali L N Rao

Version undefined posted 18 September 2018

Posted

Sep 18, 2018

10.26434/chemrxiv.7094003.v1

Analytical Chemistry

Working Paper

Thermally-Triggered Effervescent Mixing for Assay Automation

John Goertz, Andrew Lippe, Ian White

Version undefined posted 18 September 2018

Posted

Sep 18, 2018

10.26434/chemrxiv.7094297.v1

Physical Chemistry

Working Paper

Phase-Plane Geometries in Coupled Enzyme Assays

Justin Eilertsen, Wylie Stroberg, Santiago Schnell

Version undefined posted 19 September 2018

Posted

Sep 19, 2018

10.26434/chemrxiv.5923786.v3

Inorganic Chemistry

Working Paper

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

conor parks, Andy Koswa, Hsien-Hsin Tung, Nandkishor Nere, shailendra Bordawekar, Zoltan K. Nagy, Doraiswami Ramkrishna

Version undefined posted 19 September 2018

Posted

Sep 19, 2018

10.26434/chemrxiv.7094564.v1

Physical Chemistry

Working Paper

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

Eric Tyrode, Robert W. Corkery

Version undefined posted 19 September 2018

Posted

Sep 19, 2018

10.26434/chemrxiv.7096331.v1

Theoretical and Computational Chemistry

Working Paper

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

Noel O'Boyle, Andrew Dalke

Version undefined posted 19 September 2018

Posted

Sep 19, 2018

10.26434/chemrxiv.7097960.v1

Materials Science

Working Paper

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

Elaine A. Kelly, Judith E. Houston, Rachel Evans

Version undefined posted 19 September 2018

Posted

Sep 19, 2018

10.26434/chemrxiv.7098695.v1

Organic Chemistry

Working Paper

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

Padon Chuentragool, Dongari Yadagiri, Taiki Morita, Sumon Sarkar, Marvin Parasram, Yang Wang, Vladimir Gevorgyan

Version undefined posted 20 September 2018

Posted

Sep 20, 2018

10.26434/chemrxiv.7108304.v1

Inorganic Chemistry

Working Paper

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

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

Version undefined posted 20 September 2018

Posted

Sep 20, 2018

10.26434/chemrxiv.7108631.v1

Inorganic Chemistry

Working Paper

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

C. Michael McGuirk, Tomče Runčevski, Julia Oktawiec, Ari Turkiewicz, mercedes K. taylor, Jeffrey R. Long

Version undefined posted 20 September 2018

Posted

Sep 20, 2018

10.26434/chemrxiv.7108706.v1

Physical Chemistry

Working Paper

Orientational Order in Self-Assembled Nanocrystal Superlattices

Zhaochuan Fan, Michael Gruenwald

Version undefined posted 20 September 2018

Posted

Sep 20, 2018

10.26434/chemrxiv.7108769.v1

Analytical Chemistry

Working Paper

Wireless Bioelectronic Nanosystems for Intracellular Communication

Paola Sanjuán-Alberte, Sidahmed A Abayzeed, Rafael Fuentes-Domínguez, María E Alea-Reyesd, Matthew Clark, Richard Hague, Morgan Alexander, Lluïsa Pérez-García, Frankie Rawson

Version undefined posted 21 September 2018

Posted

Sep 21, 2018

10.26434/chemrxiv.7106171.v2

Physical Chemistry

Working Paper

Charge Transfer Complexation Boosts Molecular Conductance Through Fermi Level Pinning

Kun Wang, Andrea Vezzoli, Iain Grace, Maeve McLaughlin, Richard Nichols, Bingqian Xu, Colin Lambert, Simon Higgins

Version undefined posted 21 September 2018

Posted

Sep 21, 2018

10.26434/chemrxiv.7110788.v1

Organic Chemistry

Working Paper

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

Zachary Cannone, Ala Shaqra, Chris Lorenc, Liza Henowitz, Santosh Keshipeddy, Victoria Robinson, Adam Zweifach, Dennis Wright, Mark Peczuh

Version undefined posted 21 September 2018

Posted

Sep 21, 2018

10.26434/chemrxiv.7090667.v1

Polymer Science

Working Paper

Lignin-Containing Photoactive Resins for 3D Printing by Stereolithography

Jordan T. Sutton, Kalavathy Rajan, David Harper, Stephen Chmely

Version undefined posted 21 September 2018

Posted

Sep 21, 2018

10.26434/chemrxiv.6820229.v3

Physical Chemistry

Working Paper

Interfacial Heterogeneity is Essential to Water Extraction into Organic Solvents

Michael Servis, Aurora Clark

Version undefined posted 24 September 2018

Posted

Sep 24, 2018

10.26434/chemrxiv.7117895.v1

Organic Chemistry

Working Paper

Catalytic Enantioselective Benzylation Directly from Aryl Acetic Acids

Patrick Moon, Zhongyu Wie, Rylan Lundgren

Version undefined posted 24 September 2018

Posted

Sep 24, 2018

10.26434/chemrxiv.7119887.v1

Analytical Chemistry

Working Paper

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

Charles D. Griego, Karthikeyan Saravanan, John Keith

Version undefined posted 24 September 2018

Posted

Sep 24, 2018

10.26434/chemrxiv.7122089.v1

Analytical Chemistry

Working Paper

Major and Trace Elements in the Humic Acid

Zoltán Kis, Katalin Gméling, Tímea Kocsis, János Osán, Mihály András Pocsai, Károly Tőkési, Imre Ferenc Barna, Gyula Pádi

Version undefined posted 24 September 2018

Posted

Sep 24, 2018

10.26434/chemrxiv.7122413.v1

Analytical Chemistry

Working Paper

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

Tejal Sawant, James McKone

Version undefined posted 25 September 2018

Posted

Sep 25, 2018

10.26434/chemrxiv.7125107.v1

Materials Science

Working Paper

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

Aron Huckaba, Yonghui Lee, Rui Xia, Sanghyun Paek, Victor Costa Bassetto, Emad Oveisi, Andreas Lesch, Sachin Kinge, Paul Dyson, Hubert Girault, Mohammad Khaja Nazeeruddin

Version undefined posted 25 September 2018

Posted

Sep 25, 2018

10.26434/chemrxiv.7127066.v1

Analytical Chemistry

Working Paper

SDFEater: A Parser for Chemoinformatics Formats

Łukasz Szeremeta

Version undefined posted 25 September 2018

Posted

Sep 25, 2018

10.26434/chemrxiv.7123193.v2

Theoretical and Computational Chemistry

Working Paper

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

Caitlin C. Bannan, David Mobley, A. Geoff Skillman

Version undefined posted 26 September 2018

Posted

Sep 26, 2018

10.26434/chemrxiv.6406505.v2

Nanoscience

Working Paper

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

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

Version undefined posted 26 September 2018

Posted

Sep 26, 2018

10.26434/chemrxiv.7123184.v1

Organic Chemistry

Working Paper

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

Alexandre Brethomé, Stephen P. Fletcher, Robert Paton

Version undefined posted 26 September 2018

Posted

Sep 26, 2018

10.26434/chemrxiv.7125656.v1

Physical Chemistry

Working Paper

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

Halil I. Okur, Chad Drexler, Eric Tyrode, Paul S. Cremer, Sylvie Roke

Version undefined posted 26 September 2018

Posted

Sep 26, 2018

10.26434/chemrxiv.7123181.v1

Theoretical and Computational Chemistry

Working Paper

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

Zhongyue Yang, Rimsha Mehmood, Mengyi Wang, Helena W. Qi, Adam H. Steeves, Heather Kulik

Version undefined posted 26 September 2018

Posted

Sep 26, 2018

10.26434/chemrxiv.7130795.v1

Organic Chemistry

Working Paper

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

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

Version undefined posted 26 September 2018

Posted

Sep 26, 2018

10.26434/chemrxiv.7130801.v1

Catalysis

Working Paper

A Biocatalytic Platform for Synthesis of Chiral α-Trifluoromethylated Organoborons

Xiongyi Huang, Marc Garcia-Borràs, Kun Miao, S. B. Jennifer Kan, Arjun Zutshi, K. N. Houk, Frances H. Arnold

Version undefined posted 26 September 2018

Posted

Sep 26, 2018

10.26434/chemrxiv.7130852.v1

Biological and Medicinal Chemistry

Working Paper

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

Wilma Groenewald, Ricardo Parra Cruz, Christof Jaeger, Anna Croft

Version undefined posted 27 September 2018

Posted

Sep 27, 2018

10.26434/chemrxiv.7133735.v1

Biological and Medicinal Chemistry

Working Paper

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

Angela Lopez-del Rio, Alfons Nonell-Canals, David Vidal, Alexandre Perera-Lluna

Version undefined posted 27 September 2018

Posted

Sep 27, 2018

10.26434/chemrxiv.7133885.v1

Materials Science

Working Paper

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

Cory Simon, carlo carraro

Version undefined posted 27 September 2018

Posted

Sep 27, 2018

10.26434/chemrxiv.7135928.v1

Analytical Chemistry

Working Paper

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

Ershuai Liu, Jingkun Li, Li Jiao, Huong Thi Thanh Doan, Zeyan Liu, Zipeng Zhao, Yu Huang, Kuzhikalail. M. Abraham, Sanjeev Mukerjee, Qingying Jia

Version undefined posted 27 September 2018

Posted

Sep 27, 2018

10.26434/chemrxiv.7137026.v1

Chemical Education

Working Paper

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

Kyle Plunkett

Version undefined posted 27 September 2018

Posted

Sep 27, 2018

10.26434/chemrxiv.7137827.v1

Materials Science

Working Paper

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

Gayan A. Appuhamillage, Danielle Berry, Candace Benjamin, Michael A. Luzuriaga, John C. Reagan, Jeremiah J. Gassensmith, Ron Smaldone

Version undefined posted 28 September 2018

Posted

Sep 28, 2018

10.26434/chemrxiv.7137680.v1

Archive September 2018

DNA Detection Using Programmed Bilayer Nanopores

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

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

Yttrium Oxyhydrides for Photochromic Applications: Correlating Composition and Optical Response

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

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

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

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

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

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

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

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

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

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

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

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

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

DNA Origami Nanoplate-Based Emulsion with Designed Nanopore Function

Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions

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

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

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

Molecular Iodine-Catalyzed Carbonyl-Olefin Metathesis

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

Flux Melting of Metal-Organic Frameworks

Phase-Transferable Force Field for Alkali Halides

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

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

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

Correlating Blocking Temperatures in Single Molecule Magnets with Raman Relaxation

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

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

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

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

Design, Synthesis and Characterization of Covalent KDM5 Inhibitors

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

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

Strongly Coloured Thiocyanate Frameworks with Perovskite-Analogue Structures

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

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

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

MOF Decomposition and Introduction of Repairable Defects Using a Photodegradable Strut

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

Palladium–Catalysed Magnesiation of Benzene

Optoregulated Drug Release from an Engineered Living Hydrogel

Fluorescence Enhancement of a Microbial Rhodopsin via Electronic Reprogramming

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

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

Discovery of an MLLT1/3 YEATS Domain Chemical Probe

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

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

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

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

A Transferable Machine-Learning Model of the Electron Density

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

Thermally-Triggered Effervescent Mixing for Assay Automation

Phase-Plane Geometries in Coupled Enzyme Assays

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

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

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

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

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

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

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

Orientational Order in Self-Assembled Nanocrystal Superlattices

Wireless Bioelectronic Nanosystems for Intracellular Communication

Charge Transfer Complexation Boosts Molecular Conductance Through Fermi Level Pinning

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

Lignin-Containing Photoactive Resins for 3D Printing by Stereolithography

Interfacial Heterogeneity is Essential to Water Extraction into Organic Solvents

Catalytic Enantioselective Benzylation Directly from Aryl Acetic Acids

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

Major and Trace Elements in the Humic Acid

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

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

SDFEater: A Parser for Chemoinformatics Formats

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

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

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