Cambridge Open Engage home
What is Cambridge Open Engage?
How to Submit
Browse
About
News [opens in a new tab]
2024
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Elaborate Benzofuran-2-Carboxamide Derivatives Through a Combination of 8-Aminoquinoline Directed C–H Arylations and Transamidations

, Authors: Michael Oschmann, Linus Johansson Holm, Oscar Verho
Version undefined posted 01 April 2019
Posted
Apr 01, 2019
10.26434/chemrxiv.7925489.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Observation of chemo-mechanical failure and influence of cut-off potentials in all-solid-state Li-S batteries

, Authors: Saneyuki Ohno, Georg Dewald, Raimund Koerver, Carolin Rosenbach, Paul Titscher, Dominik Steckermeier, Arno Kwade, Juergen Janek, Wolfgang Zeier
Version undefined posted 02 April 2019
Posted
Apr 02, 2019
10.26434/chemrxiv.7725017.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Duplex stem replacement with bPNA+ triplex hybrid stems enables reporting on tertiary interactions of internal RNA domains

, Authors: Dennis Bong, Shiqin Miao, Yufeng Liang, Jie Mao, Ila Marathe
Version undefined posted 02 April 2019
Posted
Apr 02, 2019
10.26434/chemrxiv.7583624.v2
 
Category: Materials Science
,
Working Paper
, Title:

Programming Hydrogel with Classical Conditioning Algorithm

, Authors: Hang Zhang, Hao Zeng, Arri Priimägi, Olli Ikkala
Version undefined posted 02 April 2019
Posted
Apr 02, 2019
10.26434/chemrxiv.7926542.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthetic and Mechanistic Studies of a Versatile Heteroaryl Thioether Directing Group for Pd(II) Catalysis

, Authors: Andrew Romine, Kin Yang, Malkanthi Karunananda, Jason Chen, Keary Engle
Version undefined posted 02 April 2019
Posted
Apr 02, 2019
10.26434/chemrxiv.7927166.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Flow Chemistry Controls Both Self-Assembly and the Entrapped Oscillatory Cargo in Belousov-Zhabotinsky Driven Polymerization-Induced Self-Assembly

, Authors: Liman Hou, Marta Dueñas-Diez, Rohit Srivastava, Juan Perez-Mercader
Version undefined posted 02 April 2019
Posted
Apr 02, 2019
10.26434/chemrxiv.7895891.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Relative Rates of Bond Rotation and Ring Closure in the Photocycloaddition Intermediates from Fullerene-C60 and the Isomeric 2,4-Hexadienes

, Authors: Wendell Dilling
Version undefined posted 02 April 2019
Posted
Apr 02, 2019
10.26434/chemrxiv.7890413.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning

, Authors: Seoin Back, Kevin Tran, Zachary Ulissi
Version undefined posted 02 April 2019
Posted
Apr 02, 2019
10.26434/chemrxiv.7926869.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Protein Spin Labeling with a Photocaged Nitroxide Using Diels-Alder Chemistry

, Authors: Anandi Kugele, Bjarne Silkenath, Jakob Langer, Valentin Wittmann, Malte Drescher
Version undefined posted 02 April 2019
Posted
Apr 02, 2019
10.26434/chemrxiv.7931192.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Calyciphylline B-type Alkaloids: Total Syntheses of (–)-Daphlongamine H and (–)-Isodaphlongamine H

, Authors: Cedric Hugelshofer, Vignesh Palani, Richmond Sarpong
Version undefined posted 02 April 2019
Posted
Apr 02, 2019
10.26434/chemrxiv.7937780.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Characterization of reactive organometallic species via MicroED

, Authors: Christopher Jones, Matthew Asay, Lee Joon Kim, Jack Kleinsasser, Ambarneil Saha, Tyler J. Fulton, Kevin Berkley, Duilio Cascio, Andrey Malyutin, Matthew Conley, Brian M. Stoltz, Vincent LaVallo, Jose A. Rodriguez, Hosea Nelson
Version undefined posted 02 April 2019
Posted
Apr 02, 2019
10.26434/chemrxiv.7940525.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Missing Reactivity of Trimethylsilyl Reagents: Dehalogenative Activation Enabling One-Pot Generation of Aryne from 2-Iodophenol

, Authors: Koichiro Mikami, Takaaki Hirano, Hanamura Hitoshi
Version undefined posted 03 April 2019
Posted
Apr 03, 2019
10.26434/chemrxiv.7934987.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Synthetic Variation and Structural Trends in Layered Two-Dimensional Alkylammonium Lead Halide Perovskites

, Authors: Watcharaphol Paritmongkol, Nabeel Dahod, Nannan Mao, Shao-Liang Zheng, William Tisdale
Version undefined posted 03 April 2019
Posted
Apr 03, 2019
10.26434/chemrxiv.7942628.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Karplus Equation for the Conformational Analysis of Organic Molecular Crystals

, Authors: Pierre Thureau, Isaure Carvin, Fabio Ziarelli, Stéphane Viel, Giulia Mollica
Version undefined posted 03 April 2019
Posted
Apr 03, 2019
10.26434/chemrxiv.7945244.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Aiming for a Standardized Protocol for Preparing a Process Green Synthesis Report and for Ranking Multiple Synthesis Plans to a Common Target Product

, Authors: john andraos
Version undefined posted 03 April 2019
Posted
Apr 03, 2019
10.26434/chemrxiv.7931966.v1
 
Category: Chemical Education
,
Working Paper
, Title:

What is an Organic Substance?

, Authors: Lee Silverberg
Version undefined posted 04 April 2019
Posted
Apr 04, 2019
10.26434/chemrxiv.7382453.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Electrochemically Gated Long Distance Charge Transport in Photosystem I

, Authors: Montserrat López Martínez, Manuel López Ortiz, Maria Elena Antinori, Emilie Wientjes, Roberta Croce, Ismael Díez-Pérez, Pau Gorostiza
Version undefined posted 04 April 2019
Posted
Apr 04, 2019
10.26434/chemrxiv.7945379.v1
 
Category: Catalysis
,
Working Paper
, Title:

Asymmetric Chemoenzymatic Synthesis of Podophyllotoxin and Related Aryltetralin Lignans

, Authors: Jian Li, Xiao Zhang, Hans Renata
Version undefined posted 04 April 2019
Posted
Apr 04, 2019
10.26434/chemrxiv.7946729.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Polarization Transfer via Field Sweeping in Parahydrogen-Enhanced Nuclear Magnetic Resonance

, Authors: James Eills, John W. Blanchard, Teng Wu, Christian Bengs, Julia Hollenbach, Dmitry Budker, Malcolm H. Levitt
Version undefined posted 04 April 2019
Posted
Apr 04, 2019
10.26434/chemrxiv.7946807.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Experimental and Computational Study on the Inclusion Complexes of β-Cyclodextrin with Selected Food Phenolic Compounds

, Authors: Tuba Simsek, Senay Simsek, Christian Mayer, Bakhtiyor Rasulev
Version undefined posted 05 April 2019
Posted
Apr 05, 2019
10.26434/chemrxiv.7100900.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?

, Authors: Benjamin Williamson, Gregory Limburn, Graeme W. Watson, Geoffrey Hyett, David Scanlon
Version undefined posted 05 April 2019
Posted
Apr 05, 2019
10.26434/chemrxiv.7078205.v2
 
Category: Energy
,
Working Paper
, Title:

Enhancement in the Oxidative Stability of Commercial Gasoline Fuel by the Goethite Nanoparticles

, Authors: Yevhen Kalishyn, Igor Bychko, E.V. Polunkin, Tetyana Kameneva, Peter Strizhak
Version undefined posted 05 April 2019
Posted
Apr 05, 2019
10.26434/chemrxiv.7048781.v2
 
Category: Catalysis
,
Working Paper
, Title:

Hollow zeolite microspheres as a nest for enzymes: a new route to hybrid heterogeneous catalysts for chemo-enzymatic cascade reactions

, Authors: Valentin Smeets, Walid Baaziz, Ovidiu Ersen, Eric M. Gaigneaux, Cédric Boissière, Clément Sanchez, Damien Debecker
Version undefined posted 05 April 2019
Posted
Apr 05, 2019
10.26434/chemrxiv.7796648.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electronic Structures of Bent, Formally Two-Coordinate Lanthanide(III) Cations

, Authors: David Mills, Hannah Nicholas, Michele Vonci, Conrad Goodwin, Richard Winpenny, Eric J. L. McInnes, Nicholas Chilton, Siobhan Murphy, Song Loo Wei, Daniel Cassim
Version undefined posted 05 April 2019
Posted
Apr 05, 2019
10.26434/chemrxiv.7952063.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

, Authors: Connor W. Coley, William H. Green, Klavs F. Jensen
Version undefined posted 05 April 2019
Posted
Apr 05, 2019
10.26434/chemrxiv.7949024.v1
 
Category: Materials Science
,
Working Paper
, Title:

Assessing the Role of Inter-Molecular Interactions in a Perylene-Based Nanowire Using First-Principles Many-Body Perturbation Theory

, Authors: Tianlun Huang, D. Kirk Lewis, Sahar Sharifzadeh
Version undefined posted 05 April 2019
Posted
Apr 05, 2019
10.26434/chemrxiv.7956248.v1
 
Category: Catalysis
,
Working Paper
, Title:

New Class of Electrophiles in Palladium/Norbornene Cooperative Catalysis: Sulfenamide-Enabled Ortho Thiolation of Aryl Iodides

, Authors: Renhe Li, Yun Zhou, Ki-Young Yoon, Zhe Dong, Guangbin Dong
Version undefined posted 05 April 2019
Posted
Apr 05, 2019
10.26434/chemrxiv.7955831.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tackling Halogenated Species with PBSA: Effect of Emulating the σ-Hole

, Authors: Rafael Nunes, Diogo Vila Viçosa, Paulo J. Costa
Version undefined posted 08 April 2019
Posted
Apr 08, 2019
10.26434/chemrxiv.7660550.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Convergent Total Synthesis of Principinol D, a Rearranged Kaurane Diterpenoid

, Authors: Timothy Newhouse, Aneta Turlik, Yifeng Chen, Anthony Scruse
Version undefined posted 08 April 2019
Posted
Apr 08, 2019
10.26434/chemrxiv.7865168.v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible Light Promoted Functionalisation of Carbon-Carbon Sigma Bonds

, Authors: Jeremy Nugent, Carlos Arroniz, Bethany Shire, Alistair J. Sterling, Helena D. Pickford, Marie L. J. Wong, Steven J. Mansfield, Dimitri F. J. Caputo, Benjamin Owen, James J. Mousseau, Fernanda Duarte, Edward Anderson
Version undefined posted 08 April 2019
Posted
Apr 08, 2019
10.26434/chemrxiv.7958765.v1
 
Category: Materials Science
,
Working Paper
, Title:

Photocatalytic TiO2 Micromotors for Removal of Microplastics and Suspended Matter

, Authors: Linlin Wang, Andrea Kaeppler, Dieter Fischer, Juliane Simmchen
Version undefined posted 08 April 2019
Posted
Apr 08, 2019
10.26434/chemrxiv.7959182.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Radical Benzylation of Quinones via C–H Abstraction

, Authors: Jordan D. Galloway, Duy N. Mai, Ryan Baxter
Version undefined posted 08 April 2019
Posted
Apr 08, 2019
10.26434/chemrxiv.7959368.v1
 
Category: Energy
,
Working Paper
, Title:

Metal-Organic Frameworks (MOFs) as Fuels for Advanced Applications: Evaluating and Modifying the Combustion Energy of Popular MOFs

, Authors: Hatem M. Titi, Mihails Arhangelskis, Athanassis Katsenis, Cristina Mottillo, Ghada Ayoub, Jean-Louis Do, Athena M. Fidelli, Robin Rogers, Tomislav Friscic
Version undefined posted 08 April 2019
Posted
Apr 08, 2019
10.26434/chemrxiv.7962851.v1
 
Category: Materials Science
,
Working Paper
, Title:

Cell Adherence and Drug Delivery from Particle Based Mesoporous Silica Films

, Authors: Emma Björk, Bernhard Baumann, Florian Hausladen, Rainer Wittig, mika lindén
Version undefined posted 08 April 2019
Posted
Apr 08, 2019
10.26434/chemrxiv.7962848.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Solvent-Free Synthesis of ZIFs Compatible with Iron: A Route Towards the Elusive Fe(II) Analogue of ZIF-8

, Authors: Javier López-Cabrelles, jorge romero, Gonzalo Abellán, Mónica GIménez Marques, miguel palomino, susana valencia, fernando rey, Guillermo Minguez Espallargas
Version undefined posted 08 April 2019
Posted
Apr 08, 2019
10.26434/chemrxiv.7963058.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tracking Rearrangement of Atomic Configurations During the Conversion from FAU Zeolite to CHA Zeolite

, Authors: Koki Muraoka, Yuki Sada, Atsushi Shimojima, Watcharop Chaikittisilp, Tatsuya Okubo
Version undefined posted 08 April 2019
Posted
Apr 08, 2019
10.26434/chemrxiv.7963994.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cascade CuH-Catalyzed Conversion of Alkynes to Enantioenriched 1,1-Disubstituted Products

, Authors: De-Wei Gao, Yang Gao, Huiling Shao, Tian-Zhang Qiao, Xin Wang, Brittany Sanchez, Jason Chen, Peng Liu, Keary Engle
Version undefined posted 09 April 2019
Posted
Apr 09, 2019
10.26434/chemrxiv.7961633.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

The Concept of Essential Use for Determining When Uses of PFASs Can Be Phased Out

, Authors: Ian Cousins, Gretta Goldenman, Dorte Herzke, Rainer Lohmann, Mark Miller, Carla A. Ng, Sharyle Patton, Martin Scheringer, Xenia Trier, Lena Vierke, Zhanyun Wang, Jamie DeWitt
Version undefined posted 09 April 2019
Posted
Apr 09, 2019
10.26434/chemrxiv.7965128.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Expanding Reactivity in DNA-Encoded Library Synthesis via Reversible Binding of DNA to an Inert Quaternary Ammonium Support

, Authors: Dillon T. Flood, Shota Asai, Xuejing Zhang, Jie Wang, Leonard Yoon, Zoë C. Adams, Blythe C. Dillingham, Brittany Sanchez, Julien C. Vantourout, Mark E. Flanagan, David W. Piotrowski, Paul Richardson, Samantha Green, Ryan Shenvi, Jason Chen, Phil Baran, Philip Dawson
Version undefined posted 09 April 2019
Posted
Apr 09, 2019
10.26434/chemrxiv.7966706.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design of a Small Molecule That Stimulates VEGFA Informed from an Expanded Encyclopedia of RNA Fold-Small Molecule Interactions

, Authors: Hafeez Haniff, Laurent Knerr, Xiaohui Liu, Gogce Crynen, Jonas Boström, Daniel Abegg, Alexander Adibekian, Malin Lemurell, Matthew Disney
Version undefined posted 09 April 2019
Posted
Apr 09, 2019
10.26434/chemrxiv.7967291.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Novel Two-Metal-Ion Mechanism for Type II Topoisomerases by the QM/MM and Free Energy Study

, Authors: Jingheng Wu, Hui Chao, Yong Shen
Version undefined posted 09 April 2019
Posted
Apr 09, 2019
10.26434/chemrxiv.7963235.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

, Authors: Mark Iron, Trevor Janes
Version undefined posted 09 April 2019
Posted
Apr 09, 2019
10.26434/chemrxiv.7732262.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantum vs Thermal Effects in Formic Acid Adsorption on (101) TiO2 Anatase Surfaces

, Authors: gloria tabacchi, Ettore Fois, Marco Fabbiani, Lorenzo Mino, Gianmario Martra
Version undefined posted 10 April 2019
Posted
Apr 10, 2019
10.26434/chemrxiv.7797719.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Lanthanoid Coordination with a Tetrazole-Substituted Calix[4]diquinone and Calix[4]dihydroquinone

, Authors: Lee Cameron, Aswin Rajagopalam, Laura Abad Galán, Rene Phe, Brian Skelton, Massimiliano Massi, Mark Ogden
Version undefined posted 10 April 2019
Posted
Apr 10, 2019
10.26434/chemrxiv.7970879.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space

, Authors: Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé, Djork-Arné Clevert
Version undefined posted 10 April 2019
Posted
Apr 10, 2019
10.26434/chemrxiv.7971101.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

How Do Size and Aggregation of Ice-binding Proteins Control their Ice Nucleation Efficiency

, Authors: Yuqing Qiu, Arpa Hudait, Valeria Molinero
Version undefined posted 10 April 2019
Posted
Apr 10, 2019
10.26434/chemrxiv.7480103.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Real-Time Optical and Electronic Sensing with a β-Amino Enone Linked, Triazine-Containing 2D Covalent Organic Framework

, Authors: Ranjit Kulkarni, Yu Noda, Deepak K. Barange, Yaroslav S. Kochergin, Barbora Balcarova, Pengbo Lyu, Petr Nachtigal, Michael J. Bojdys
Version undefined posted 10 April 2019
Posted
Apr 10, 2019
10.26434/chemrxiv.7973804.v1
 
Category: Energy
,
Working Paper
, Title:

A Simple Chemical Guide for Finding Novel n-type Dopable Zintl Pnictide Thermoelectric Materials

, Authors: Prashun Gorai, Anuj Goyal, Eric S. Toberer, Vladan Stevanovic
Version undefined posted 10 April 2019
Posted
Apr 10, 2019
10.26434/chemrxiv.7976003.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Investigations into Sampling Approaches for Chemical Analysis of Latent Fingermark Residue

, Authors: Buddhika Dorakumbura, Francesco Busetti, Simon W. Lewis
Version undefined posted 11 April 2019
Posted
Apr 11, 2019
10.26434/chemrxiv.7604663.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

High-Resolution Tip-Enhanced Raman Scattering Probes Sub-Molecular Density Changes

, Authors: Xing Chen, Pengchong Liu, Zhongwei Hu, Lasse Jensen
Version undefined posted 11 April 2019
Posted
Apr 11, 2019
10.26434/chemrxiv.7977518.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Formation and Trapping of the Thermodynamically Unfavoured Inverted-Hemicucurbit[6]uril

, Authors: Elena Prigorchenko, Sandra Kaabel, Triin Narva, Anastassia Baškir, Maria Fomitšenko, Jasper Adamson, Ivar Järving, Kari Rissanen, Toomas Tamm, Riina Aav
Version undefined posted 11 April 2019
Posted
Apr 11, 2019
10.26434/chemrxiv.7977566.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated Detection and Characterization of Surface Restructuring Events in Bimetallic Catalysts

, Authors: Jin Soo Lim, Nicola Molinari, Kaining Duanmu, Philippe Sautet, Boris Kozinsky
Version undefined posted 11 April 2019
Posted
Apr 11, 2019
10.26434/chemrxiv.7979717.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Penalized Variational Autoencoder for Molecular Design

, Authors: Sadegh Mohammadi, Bing O'Dowd, Christian Paulitz-Erdmann, Linus Goerlitz
Version undefined posted 12 April 2019
Posted
Apr 12, 2019
10.26434/chemrxiv.7977131.v2
 
Category: Catalysis
,
Working Paper
, Title:

Bringing Biocatalysis into the Deuteration Toolbox

, Authors: Jack Rowbotham, Oliver Lenz, Holly Reeve, Kylie Vincent
Version undefined posted 12 April 2019
Posted
Apr 12, 2019
10.26434/chemrxiv.7982864.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rationalizing the pH-Activity Response for Escherichia Coli’s Glycinamide Ribonucleotidetransformylase Through Computational Methods

, Authors: Adrian Roitberg, Pancham Lal Gupta
Version undefined posted 12 April 2019
Posted
Apr 12, 2019
10.26434/chemrxiv.7985618.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analytical Derivatives of the Individual State Energies in Ensemble Density Functional Theory Method: II. Implementation on Graphical Processing Units (GPUs)

, Authors: Fang Liu, Michael Filatov, Todd J. Martínez
Version undefined posted 12 April 2019
Posted
Apr 12, 2019
10.26434/chemrxiv.7985657.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Revealing the Elemental Distribution Within Latent Fingermarks Using Synchrotron Sourced X-Ray Fluorescence Microscopy

, Authors: Rhiannon Boseley, Buddhika Dorakumbura, Daryl L. Howard, martin de jonge, Mark J. Tobin, Jitraporn Vongsvivut, tracey ho, Wilhelm van Bronswijk, Mark J. Hackett, Simon W. Lewis
Version undefined posted 12 April 2019
Posted
Apr 12, 2019
10.26434/chemrxiv.7987247.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Inverse Design in Porous Materials Using Artificial Neural Networks

, Authors: Baekjun Kim, Sangwon Lee, Jihan Kim
Version undefined posted 12 April 2019
Posted
Apr 12, 2019
10.26434/chemrxiv.7987475.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A biomimetic cerium-based biosensor for the direct visual detection of phosphate under physiological conditions

, Authors: Thibaud Rossel, Marc Creus
Version undefined posted 15 April 2019
Posted
Apr 15, 2019
10.26434/chemrxiv.7246184.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Harnessing Applied Potential: The Anti-Markovnikov Hydrocarboxylation of Substituted Olefins

, Authors: Anas Alkayal, Volodymyr Tabas, Andrei V. Malkov, Benjamin Buckley
Version undefined posted 15 April 2019
Posted
Apr 15, 2019
10.26434/chemrxiv.7985300.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Capturing Nature's Oxonium Ions

, Authors: Hau Sun (Sam) Chan, Q. Nhu. N. Nguyen, Jonathan Burton, Robert Paton
Version undefined posted 15 April 2019
Posted
Apr 15, 2019
10.26434/chemrxiv.7864337.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ni(0)-Catalyzed α-Allylic Alkylation of Regular Ketones with 1,3-Dienes under pH and Redox-neutral Conditions

, Authors: Tiantian Chen, Yang Yang, Liyu Xie, Haijian Yang, Guangbin Dong, Dong Xing
Version undefined posted 15 April 2019
Posted
Apr 15, 2019
10.26434/chemrxiv.7072646.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Experiment Stands Corrected: Accurate Prediction of the Aqueous pKa Values of Sulfonamide Drugs Using Equilibrium Bond Lengths

, Authors: Beth A. Caine, Maddalena Bronzato, Paul Popelier
Version undefined posted 15 April 2019
Posted
Apr 15, 2019
10.26434/chemrxiv.7988402.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of 3,3-Spirocyclic-2-Phosphono-Indolines via a Dearomative Addition of Phosphonyl Radicals to Indoles

, Authors: Dmytro Ryzakhov, Maxime Jarret, Jean Pierre Baltaze, Régis Guillot, Cyrille Kouklovsky, Guillaume Vincent
Version undefined posted 15 April 2019
Posted
Apr 15, 2019
10.26434/chemrxiv.7988033.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Sub-100 Fs Intersystem Crossing to a Metal-Centered Triplet in Ni(II)OEP Observed with M-Edge XANES

, Authors: Elizabeth S. Ryland, Kaili Zhang, Josh Vura-Weis
Version undefined posted 15 April 2019
Posted
Apr 15, 2019
10.26434/chemrxiv.7990883.v1
 
Category: Catalysis
,
Working Paper
, Title:

Improvement of Ti/RuO2–IrO2 Anode Lifetime and Electrocatalytical Properties by Using an Eco-Friendly Thermal Decomposition Method Using Polyvinyl Alcohol as Solvent

, Authors: Charlys Bezerra, Géssica Santos, Marilia Pupo, Maria Gomes, Ronaldo Silva, Katlin Eguiluz, Giancarlo Banda
Version undefined posted 15 April 2019
Posted
Apr 15, 2019
10.26434/chemrxiv.7991129.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Multi-modal Cell Labelling for Quantification and Optimization of Stem Cell Delivery to Orthotopic Breast Tumors

, Authors: May Zaw Thin, Robin Bofinger, Tomas D. Kostelec, John Connell, P. Stephen Patrick, Helen Allan, Helen C. Hailes, Alethea B. Tabor, Mark F. Lythgoe, Daniel J. Stuckey, Tammy L. Kalber
Version undefined posted 15 April 2019
Posted
Apr 15, 2019
10.26434/chemrxiv.7992239.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Single-Molecule Imaging of Active Mitochondrial Nitroreductases using a Photo-Crosslinking Fluorescent Sensor

, Authors: Zacharias Thiel, Pablo Rivera-Fuentes
Version undefined posted 15 April 2019
Posted
Apr 15, 2019
10.26434/chemrxiv.7992980.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

, Authors: Xuhan Liu, Kai Ye, Herman Van Vlijmen, Adriaan P. IJzerman, Gerard JP Van westen
Version undefined posted 16 April 2019
Posted
Apr 16, 2019
10.26434/chemrxiv.7436789.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Density-driven correlations in many-electron ensembles: theory and application for excited states

, Authors: Tim Gould, Stefano Pittalis
Version undefined posted 17 April 2019
Posted
Apr 17, 2019
10.26434/chemrxiv.6964874.v4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Compliance with Amended General Chapter USP<741>Melting Range or Temperature

, Authors: Samuele Giani, Naomi M. Towers
Version undefined posted 18 April 2019
Posted
Apr 18, 2019
10.26434/chemrxiv.7998092.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

REVO: Resampling of Ensembles by Variation Optimization

, Authors: Nazanin Donyapour, Nicole Roussey, Alex Dickson
Version undefined posted 18 April 2019
Posted
Apr 18, 2019
10.26434/chemrxiv.7973759.v3
 
Category: Materials Science
,
Working Paper
, Title:

Metal-Organic Framework Crystal-Glass Composites

, Authors: Jingwei Hou, Christopher W. Ashling, Sean M. Collins, Andraž Krajnc, Chao Zhou, Louis Longley, Duncan Johnstone, Philip A. Chater, Shichun Li, François-Xavier Coudert, David A. Keen, Paul A. Midgley, Gregor Mali, Vicki Chen, Thomas Bennett
Version undefined posted 18 April 2019
Posted
Apr 18, 2019
10.26434/chemrxiv.7093862.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

“Ghost Peak” Driven Structural Elucidation of a Photocatalytic Degradation Product from Brexpiprazole

, Authors: Tao Zhuang, Fang Du, Jing Li, Haiqing Wang, Liang Chen, Bifeng Liu, Guisen Zhang
Version undefined posted 18 April 2019
Posted
Apr 18, 2019
10.26434/chemrxiv.7993607.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Building Ferroelectric from the Bottom Up: The Machine Learning Analysis of the Atomic-Scale Ferroelectric Distortions

, Authors: Maxim Ziatdinov, Christopher Nelson, Rama Vasudevan, Deyang Chen, Sergei Kalinin
Version undefined posted 18 April 2019
Posted
Apr 18, 2019
10.26434/chemrxiv.8001473.v1
 
Category: Energy
,
Working Paper
, Title:

A New Phase of the Na+ Ion Conductor Na3PS4

, Authors: Theodosios Famprikis, James Dawson, François Fauth, Emmanuelle Suard, Benoit Fleutot, Matthieu Courty, Jean-Nöel Chotard, Saiful Islam, Christian Masquelier
Version undefined posted 18 April 2019
Posted
Apr 18, 2019
10.26434/chemrxiv.8003717.v1
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis, Characterisation and Water-Gas Shift Activity of Nano-Particulate Mixed-Metal (Al, Ti) Cobalt Oxides

, Authors: Moritz Wolf, Stephen J. Roberts, Ezra J. Olivier, Niels T. J. Luchters, Emma K. Gibson, C. Richard A. Catlow, Jan. H. Neethling, Nico Fischer, Michael Claeys
Version undefined posted 18 April 2019
Posted
Apr 18, 2019
10.26434/chemrxiv.8009591.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

High-Affinity Alkynyl Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT)

, Authors: Rocco Policarpo, Ludovic Decultot, Elizabeth May, Petr Kuzmič, Samuel Carlson, Danny Huang, Vincent Chu, Brandon Wright, Saravanakumar Dhakshinamoorthy, Aimo Kannt, Shilpa Rani, Sreekanth Dittakavi, Joseph Panarese, Rachelle Gaudet, Matthew Shair
Version undefined posted 18 April 2019
Posted
Apr 18, 2019
10.26434/chemrxiv.8010302.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

, Authors: Daniel Davies, Keith T. Butler, Aron Walsh
Version undefined posted 18 April 2019
Posted
Apr 18, 2019
10.26434/chemrxiv.8010422.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Iron Detection and Remediation with a Functionalized Porous Polymer Applied to Environmental Water Samples

, Authors: Sumin Lee, Adam Uliana, Mercedes Taylor, Khetpakorn Chakarawet, Siva Bandaru, Sheraz Gul, Jun Xu, Cheri Ackerman, Ruchira Chatterjee, Hiroyasu Furukawa, Jeffrey A. Reimer, Junko Yano, Ashok Gadgil, Gary Long, Fernande Grandjean, Jeffrey R. Long, Christopher Chang
Version undefined posted 19 April 2019
Posted
Apr 19, 2019
10.26434/chemrxiv.8015027.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In Vitro Reconstitution and Kinetic Characterization of the Essential Condensation Enzymes Involved in Prodiginine and Tambjamine Biosynthesis

, Authors: Katherine J. Picott, Julie A. Deichert, Ella M. deKemp, Avena Ross
Version undefined posted 19 April 2019
Posted
Apr 19, 2019
10.26434/chemrxiv.8001410.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

ZIF-8 Degrades in Cell Media, Serum, and Some—But Not All—Common Laboratory Buffers

, Authors: Michael A. Luzuriaga, Candace Benjamin, Michael W. Gaertner, Hamilton Lee, Fabian C. Herbert, Snipta Mallick, Jeremiah J. Gassensmith
Version undefined posted 19 April 2019
Posted
Apr 19, 2019
10.26434/chemrxiv.8006789.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Dynamic Spirals of Nanoparticles in Light-Responsive Polygonal Fields

, Authors: Tetiana Orlova, Rémi Plamont, Alexis Depauw, Nathalie Katsonis
Version undefined posted 19 April 2019
Posted
Apr 19, 2019
10.26434/chemrxiv.7993364.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multiscale Simulations of Singlet and Triplet Exciton Dynamics in Disordered Molecular Systems based on Many-Body Green’s Functions Theory

, Authors: Jens Wehner, Björn Baumeier
Version undefined posted 19 April 2019
Posted
Apr 19, 2019
10.26434/chemrxiv.8008934.v1
 
Category: Materials Science
,
Working Paper
, Title:

Room-Temperature Chemical Synthesis of C2

, Authors: Kazunori Miyamoto, Shodai Narita, Yui Masumoto, Takahiro Hashishin, Mutsumi Kimura, Masahito Ochiai, Masanobu Uchiyama
Version undefined posted 19 April 2019
Posted
Apr 19, 2019
10.26434/chemrxiv.8009633.v1
 
Category: Materials Science
,
Working Paper
, Title:

Modular Protein Architectures for pH-Dependent Interactions and Switchable Assembly of Nanocellulose

, Authors: Sanni Voutilainen, Arja Paananen, Martina Lille, Markus Linder
Version undefined posted 19 April 2019
Posted
Apr 19, 2019
10.26434/chemrxiv.8010872.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Monophosphine Ligands Promote Pd-Catalyzed C–S Cross-Coupling Reactions at Room Temperature with Soluble Bases

, Authors: Jessica Xu, Richard Liu, Charles Yeung, Stephen L. Buchwald
Version undefined posted 19 April 2019
Posted
Apr 19, 2019
10.26434/chemrxiv.8010962.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Dyes@BNNT Nanohybrids for Photostable Fluorescence Imaging

, Authors: Charlotte Allard, Raffaela Nascimento, Frederic Fossard, Leonard Schué, Emmanuel Flahaut, Annick Loiseau, Patrick Desjardins, Richard Martel, Etienne Gaufres
Version undefined posted 19 April 2019
Posted
Apr 19, 2019
10.26434/chemrxiv.8011268.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sign Inversion in Photopharmacology: Incorporation of Cyclic Azobenzenes in Photoswitchable Potassium Channel Blockers and Openers

, Authors: Julie Trads, Katharina Hüll, Bryan Matsuura, Laura Laprell, Timm Fehrentz, Nicole Görldt, Krystian A. Kozek, David Weaver, Nikolaj Klöcker, David Barber, Dirk Trauner
Version undefined posted 19 April 2019
Posted
Apr 19, 2019
10.26434/chemrxiv.8014580.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Hydrogen Atom Transfer Reaction Free Energy as a Predictor of Abiotic Nitroaromatic Reduction Rate Constants: A Comprehensive Analysis

, Authors: Dominic Di Toro, Kevin P. Hickey, Herbert E. Allen, Richard F. Carbonaro, Pei C. Chiu
Version undefined posted 22 April 2019
Posted
Apr 22, 2019
10.26434/chemrxiv.8009720.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DNA Barcoding a Complete Matrix of Stereoisomeric Small Molecules

, Authors: Christopher Gerry, Mathias Wawer, Paul Clemons, Stuart Schreiber
Version undefined posted 22 April 2019
Posted
Apr 22, 2019
10.26434/chemrxiv.7289471.v3
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Mechanism and Kinetics of Methylating C6–C12 Methylbenzenes with Methanol and DME in H-MFI Zeolites

, Authors: Mykela DeLuca, Pavlo Kravchenko, Alexander Hoffman, David Hibbitts
Version undefined posted 22 April 2019
Posted
Apr 22, 2019
10.26434/chemrxiv.8016017.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Highly Robust but Surface-Active: N-Heterocyclic Carbene-Stabilized Au25 Nanocluster as a Homogeneous Catalyst

, Authors: Hui Shen, Guocheng Deng, Sami Kaappa, Sami Malola, Boon K. Teo, Hannu Hakkinen, Nanfeng Zheng, Tongde Tan, Yinzi Han, Shuichao Lin
Version undefined posted 23 April 2019
Posted
Apr 23, 2019
10.26434/chemrxiv.8015651.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible-Light Photosensitized Aryl and Alkyl Decarboxylative Carbon-Heteroatom and Carbon-Carbon Bond Formations

, Authors: Frank Glorius, Tuhin Patra, Satobhisha Mukherjee, Jiajia Ma, Felix Strieth-Kalthoff
Version undefined posted 23 April 2019
Posted
Apr 23, 2019
10.26434/chemrxiv.7995983.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The Nature of Chemisorbed CO2 in Zeolite A

, Authors: Przemyslaw Rzepka, Zoltán Bacsik, Andrew J. Pell, Niklas Hedin, Aleksander Jaworski
Version undefined posted 23 April 2019
Posted
Apr 23, 2019
10.26434/chemrxiv.7422815.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronic Structure, Electron-Phonon Coupling and Charge Transport in Crystalline Rubrene Under Mechanical Strain

, Authors: Michael Ruggiero, Sergio Ciuchi, Simone Fratini, Gabriele D'Avino
Version undefined posted 23 April 2019
Posted
Apr 23, 2019
10.26434/chemrxiv.8015645.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data

, Authors: Yudong Qiu, Paul S. Nerenberg, Teresa Head-Gordon, Lee-Ping Wang
Version undefined posted 23 April 2019
Posted
Apr 23, 2019
10.26434/chemrxiv.8016293.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ketones from Nickel-Catalyzed Decarboxylative, Non-Symmetric Cross-Electrophile Coupling of Carboxylic Acid Esters

, Authors: Jiang Wang, Brian P. Cary, Peyton Beyer, Samuel H. Gellman, Daniel Weix
Version undefined posted 23 April 2019
Posted
Apr 23, 2019
10.26434/chemrxiv.8019419.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Time-Dependent Long-Range Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model

, Authors: Yoshio Nishimoto
Version undefined posted 23 April 2019
Posted
Apr 23, 2019
10.26434/chemrxiv.8024135.v1
 
Category: Catalysis
,
Working Paper
, Title:

Discussion on Quartic Autocatalytic Kind of Chemical Reaction

, Authors: Isaac L. Animasaun
Version undefined posted 23 April 2019
Posted
Apr 23, 2019
10.26434/chemrxiv.8025422.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Indirect Detection of Short-lived Hydride Intermediates of Iridium N-Heterocyclic Carbene Complexes via Chemical Exchange Saturation Transfer (CEST) Spectroscopy

, Authors: Stephan Knecht,, Sara Hadjiali, Danila Barskiy, Alexander Pines, Grit Sauer, Alexey S Kiryutin, Konstantin Ivanov, Alexandra V. Yurkovskaya, Gerd Buntkowsky
Version undefined posted 24 April 2019
Posted
Apr 24, 2019
10.26434/chemrxiv.8026049.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Low-Order Many-Body Interactions Determine the Local Structure of Liquid Water

, Authors: Marc Riera, Eleftherios Lambros, Thuong T. Nguyen, Andreas W. Goetz, Paesani Lab
Version undefined posted 24 April 2019
Posted
Apr 24, 2019
10.26434/chemrxiv.8026553.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A New Interpretation of the Structure and Solvent Dependence of the Far UV Circular Dichroism Spectrum of Short Oligopeptides

, Authors: Anshuman Kumar, Reinhard Schweitzer-Stenner, Bryan Wong
Version undefined posted 24 April 2019
Posted
Apr 24, 2019
10.26434/chemrxiv.8028134.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

, Authors: Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferte, Julien Paquier, Barthelemy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Gregoire David, Jean-Paul Malrieu, Mickael Veril, Michel Caffarel, Pierre-Francois Loos, Emmanuel Giner, Anthony Scemama
Version undefined posted 24 April 2019
Posted
Apr 24, 2019
10.26434/chemrxiv.7749485.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Theoretical Exploration of 2,2’-Bipyridines as Electro-Active Compounds in Flow Batteries

, Authors: Mariano Sánchez-Castellanos, Martha M. Flores-Leonar, Zaahel Mata-Pinzón, Humberto G. Laguna, Karl García-Ruiz, Sergio S. Rozenel, Víctor M. Ugalde-Saldívar, Rafael Moreno-Esparza, Joep J. H. Pijpers, Carlos Amador-Bedolla
Version undefined posted 24 April 2019
Posted
Apr 24, 2019
10.26434/chemrxiv.7995935.v2
 
Category: Materials Science
,
Working Paper
, Title:

Intrinsic doping limit and defect-assisted luminescence in Cs4PbBr6

, Authors: Young-Kwang Jung, Joaquin Calbo, Ji-Sang Park, Lucy D. Whalley, Sunghyun Kim, Aron Walsh
Version undefined posted 24 April 2019
Posted
Apr 24, 2019
10.26434/chemrxiv.7629467.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

, Authors: Frédéric Célerse, Louis Lagardere, Étienne Derat, Jean-Philip Piquemal
Version undefined posted 24 April 2019
Posted
Apr 24, 2019
10.26434/chemrxiv.7771112.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Prediction of C6–C12 Interconversion Rates Using DFT and Zeolite-specific kinetic Monte Carlo Simulation Methods

, Authors: Mykela DeLuca, David Hibbitts
Version undefined posted 25 April 2019
Posted
Apr 25, 2019
10.26434/chemrxiv.8035565.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Density-Based Basis-Set Correction for Wave Function Theory

, Authors: Pierre-Francois Loos, Barthelemy Pradines, Anthony Scemama, Julien Toulouse, Emmanuel Giner
Version undefined posted 25 April 2019
Posted
Apr 25, 2019
10.26434/chemrxiv.8038541.v1
 
Category: Materials Science
,
Working Paper
, Title:

Fused Hybrid Linkers for Metal–Organic Frameworks-Derived Bifunctional Oxygen Electrocatalysts

, Authors: Kefeng Ping, Alan Braschinsky, Mahboob Alam, Rohit Bhadoria, Valdek Mikli, Arvo Mere, Jaan Aruväli, Päärn Paiste, Sergei Vlassov, Mati Kook, Mihkel Rähn, Väino Sammelselg, Kaido Tammeveski, Nadezda Kongi, Pavel Starkov
Version undefined posted 25 April 2019
Posted
Apr 25, 2019
10.26434/chemrxiv.7687358.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Potassium Arylethynyltrifluoroborate as an Unstrained Dienophile for Ultrafast and On Demand Activation of Bioorthogonal IEDDA Reactions

, Authors: Zijian Guo, Bruno Oliveira, Claudio D. Navo, Pedro M. S. D. Cal, Francisco Corzana, Gonzalo Jiménez-Osés, Gonçalo Bernardes
Version undefined posted 25 April 2019
Posted
Apr 25, 2019
10.26434/chemrxiv.8038685.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Marcus-Hush Perspective on Adiabatic Singlet Fission

, Authors: Timothy Schmidt
Version undefined posted 25 April 2019
Posted
Apr 25, 2019
10.26434/chemrxiv.8038892.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nucleophilic Substitution Reactions of Cyclic Thiosulfinates Are Accelerated by Hyperconjugative Interactions

, Authors: Daniel Donnelly, Jeffrey Agar, Steven Lopez
Version undefined posted 25 April 2019
Posted
Apr 25, 2019
10.26434/chemrxiv.8039006.v1
 
Category: Materials Science
,
Working Paper
, Title:

Upcycling a Plastic Cup: One-Pot Synthesis of Lactate Containing Metal Organic Frameworks from Polylactic Acid

, Authors: Benjamin Slater, So-On Wong, Andrew Duckworth, Andrew J. P. White, Matthew R. Hill, Bradley P. Ladewig
Version undefined posted 25 April 2019
Posted
Apr 25, 2019
10.26434/chemrxiv.8040131.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of (+)-Granatumine A and Related Bislactone Limonoid Alkaloids via a Pyran to Pyridine Interconversion

, Authors: Timothy Newhouse, Alexander Schuppe, Yizhou Zhao, Yannan Liu
Version undefined posted 26 April 2019
Posted
Apr 26, 2019
10.26434/chemrxiv.7865138.v3
 
Category: Catalysis
,
Working Paper
, Title:

Revealing the reactivity of the Iridium trioxide intermediate for the oxygen evolution reaction in acidic media

, Authors: Paul Pearce, Chunzhen Yang, Antonella Iadecola, Juan Rodriguez-Carvajal, Gwenaëlle Rousse, Rémi Dedryvère, Artem M. Abakumov, Domitille Giaume, Michael Deschamps, Jean-Marie Tarascon, Alexis Grimaud
Version undefined posted 29 April 2019
Posted
Apr 29, 2019
10.26434/chemrxiv.8040380.v1
 
Category: Catalysis
,
Working Paper
, Title:

Towards Higher Alcohol Formation using a single-layer MoS2 activated Au on Silica: Methanol Carbonylation to Acetaldehyde

, Authors: Kortney Almeida, Katerina L. Chagoya, Alan Felix, Tao Jiang, Duy Le, Takat B. Rawal, Prescott E. Evans, Michelle Wurch, Koichi Yamaguchi, Peter A. Dowben, Ludwig Bartels, Talat S. Rahman, Richard G. Blair
Version undefined posted 29 April 2019
Posted
Apr 29, 2019
10.26434/chemrxiv.8044607.v1
 
Category: Catalysis
,
Working Paper
, Title:

Universal Scaling Relations for the Rational Design of Molecular Water Oxidation Catalysts with Near- Zero Overpotential

, Authors: Michael Craig, Gabriel Coulter, eoin dolan, Joaquín Soriano-López, Wolfgang Schmitt, Max Garcia-Melchor
Version undefined posted 29 April 2019
Posted
Apr 29, 2019
10.26434/chemrxiv.7963592.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

CANPA: Computer-Assisted Natural Products Anticipation

, Authors: Alexander Enrique Fox Ramos, Coralie Pavesi, Marc Litaudon, Vincent Dumontet, Erwan Poupon, Pierre Champy, Grégory Genta-Jouve, Mehdi Beniddir
Version undefined posted 29 April 2019
Posted
Apr 29, 2019
10.26434/chemrxiv.8015039.v2
 
Category: Materials Science
,
Working Paper
, Title:

Covalent Atomic Bridges Enable Unidirectional Enhancement of Electronic Transport in Aligned Carbon Nanotubes

, Authors: Mingguang Chen, Wangxiang Li, Anshuman Kumar, Guanghui Li, Mikhail Itkis, Bryan Wong, elena bekyarova
Version undefined posted 29 April 2019
Posted
Apr 29, 2019
10.26434/chemrxiv.8044616.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structure Property Analysis of the Solution and Solid-State Properties of Bistable Photochromic Hydrazones

, Authors: Baihao Shao, Hai Qian, Quan Li, ivan aprahamian
Version undefined posted 29 April 2019
Posted
Apr 29, 2019
10.26434/chemrxiv.8044625.v1
 
Category: Energy
,
Working Paper
, Title:

Understanding the mechanism of enhanced cycling stability in Sn-Sb composite Na-ion battery anodes: in-operando alloying and diffusion barriers

, Authors: W. Peter Kalisvaart, Hezhen Xie, Brian Olsen, Erik Luber, Jillian Buriak
Version undefined posted 29 April 2019
Posted
Apr 29, 2019
10.26434/chemrxiv.8044796.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities

, Authors: Johannes T. Margraf, Christian Kunkel, Karsten Reuter
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.7806089.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Insight into the Self-Assembly of Water-Soluble Perylene Bisimide Derivatives Through a Combined Computational and Experimental Approach

, Authors: Emily R. Draper, Liam Wilbraham, Dave J. Adams, Matthew Wallace, Martijn Zwijnenburg
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8006564.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Deep Reinforcement Learning for Multiparameter Optimization in de novo Drug Design

, Authors: Niclas Ståhl, Göran Falkman, Alexander Karlsson, Gunnar Mathiason, Jonas Boström
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.7990910.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bioinspired Oxidative Cyclization of the Geissoschizine Skeleton for the Enantioselective Total Synthesis of Mavacuran Alkaloids

, Authors: Maxime Jarret, Victor Turpin, Aurélien Tap, Jean-Francois Gallard, Cyrille Kouklovsky, Erwan Poupon, Guillaume Vincent, Laurent Evanno
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8046938.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Random Forest Refinement of Pairwise Potentials for Protein-ligand Decoy Detection

, Authors: Jun Pei, Zheng Zheng, Hyunji Kim, Lin Song, Sarah Walworth, Margaux Merz, Kenneth M. Merz Jr.
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8047820.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tunable Solid-State Multicolor Emission in Substitutional Solid Solutions of Metal-Organic Frameworks

, Authors: Wesley Newsome, Suliman Ayad, Jesus Cordova, Eric Reinheimer, Andres Campiglia, James Harper, Kenneth Hanson, Fernando Uribe-Romo
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8048150.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structure and Dynamics of Spherical and Rodlike Alkyl Ethoxylate Surfactant Micelles Investigated Using NMR Relaxation and Atomistic Molecular Dynamics Simulations

, Authors: Allison Edwards, Abdolreza Javidialesaadi, Katie Weigandt, George Stan, Charles Eads
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8044235.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Highly Flexible Metal-Organic Framework Constructed from Asymmetric Flexible Linkers and Heptanuclear Zinc Carboxylate Secondary Building Units and its Anisotropic Dynamic Responses Exhibited During Guest Removal and Single Crystal Coordinated Solvent Exchange

, Authors: Elliot J Carrington, Rémi Pétuya, Rebecca K Hylton, Yong Yan, Dmytro Antypov, George Darling, Matthew Dyer, Neil G Berry, Alexandros P Katsoulidis, Matthew J Rosseinsky
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8048321.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Basis of Glucose Transport Mechanism in Plants

, Authors: Balaji Selvam, Ya-Chi Yu, Liqing Chen, Diwakar Shukla
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8049848.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Biodegradable Hybrid Block Copolymer – Lipid Vesicles as Potential Drug Delivery Systems

, Authors: Sanobar Khan, James McCabe, Kathryn Hill, Paul Beales
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8049938.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Direct Mapping of Curve-Crossing Dynamics in IBr by Attosecond Transient Absorption Spectroscopy

, Authors: Yuki Kobayashi, Kristina Chang, Tao Zeng, Daniel Neumark, Stephen Leone
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8050508.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Minimalistic Design Approach for Multi-Reactivity against Free Radicals and Metal-Free and Metal-Bound Amyloid-β Peptides: Redox-Based Substitutions of Benzene

, Authors: Mingeun Kim, Juhye Kang, Misun Lee, Jiyeon Han, Geewoo Nam, Eunyoung Tak, Min Sun Kim, Hyuck Jin Lee, Eunju Nam, Joo-Yong Lee, Mi Hee Lim
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8051639.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Voltage-Switchable HCl Transporters: The Effect of Lipid Headgroup Binding

, Authors: Xin Wu, Jennifer Small, Alessio Cataldo, Anne Withecombe, Peter Turner, Philip Gale
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8051915.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Spherical-Shape Assumption for Protein–Aptamer Complexes Facilitates Prediction of their Electrophoretic Mobility

, Authors: Stanislav Beloborodov, Svetlana Krylova, Sergey Krylov
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8051921.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Hydrogen Bonding Guests Direct the Packing of a Small Organic Cage Molecule

, Authors: Thomas Anglim Lagones, Stephanie Boer, Nicholas White
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8052182.v1
 
Category: Catalysis
,
Working Paper
, Title:

Hydroarylation of Alkenes by protonation/Friedel-Crafts Trapping – HFIP-Mediated Access to Per-Aryl Quaternary Stereocentres

, Authors: Christian Nielsen, Andrew J. P. White, David Sale, Jordi Bures, Alan Spivey
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8052623.v1
 
Category: Materials Science
,
Working Paper
, Title:

Structure, Dynamics and Thermodynamics of Intruded Electrolytes in ZIF-8

, Authors: Guillaume Fraux, Anne Boutin, Alain Fuchs, François-Xavier Coudert
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8052716.v1
 
Category: Materials Science
,
Working Paper
, Title:

Solid-like Ordering of Imidazolium-Based Ionic Liquids at Rough Nanostructured Oxidized Silicon Surfaces

, Authors: francesca borghi, Paolo Milani, Alessandro Podestà
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8053385.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Like Dissolves Like? A Comprehensive Evaluation of Partial Solubility Parameters to Predict Polymer-Drug Compatibility in Ultra-High Drug Loaded Polymer Micelles

, Authors: Michael M Lübtow, Malik Salman Haider, Marius Kirsch, Stefanie Klisch, Robert Luxenhofer
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8055728.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space

, Authors: José Luis Casals-Sainz, Jesús Jara-Cortés, Jesús Hernández-Trujillo, José Manuel Guevara-Vela, Evelio Francisco, Angel Martín Pendás
Version undefined posted 30 April 2019
Posted
Apr 30, 2019
10.26434/chemrxiv.8048738.v1
 
Complete Archive
2024
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2023
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2022
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2021
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2020
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2019
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2018
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2017
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
2016
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec