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Inorganic Chemistry

Working Paper

Let’s Uncomplicate: Mg Complexes in Mg3Sb2

Prashun Gorai, Vladan Stevanovic

Version undefined posted 01 October 2019

Posted

Oct 01, 2019

10.26434/chemrxiv.9916661.v1

Catalysis

Working Paper

Ag- and Cu-Promoted Mesoporous Ta-SiO2 Catalysts Prepared by Non-Hydrolytic Sol-Gel for the Conversion of Ethanol to Butadiene

Denis Dochain, Ales Styskalik, Damien Debecker

Version undefined posted 01 October 2019

Posted

Oct 01, 2019

10.26434/chemrxiv.9917000.v1

Catalysis

Working Paper

Exhaustive Reduction of Esters Enabled by Nickel Catalysis

sekar prakash, Adam Cook, yan-long zheng, Stephen Newman

Version undefined posted 01 October 2019

Posted

Oct 01, 2019

10.26434/chemrxiv.9917150.v1

Theoretical and Computational Chemistry

Working Paper

Asymptotic Behavior of the Exchange-Correlation Energy Density and the Kohn-Sham Potential in Density Functional Theory: Exact Results and Strategy for Approximations

Eli Kraisler

Version undefined posted 01 October 2019

Posted

Oct 01, 2019

10.26434/chemrxiv.9917189.v1

Analytical Chemistry

Working Paper

PEPPI-MS: Strategies to Enhance the Extraction of Electrophoretically Separated Proteins from Polyacrylamide Gels and Their Application to Top-Down/native Mass Spectrometry

Ayako Takemori, Lissa C Anderson, Victoria M. Harman, Philip Brownridge, David Butcher, Keisuke Shima, Daisuke Higo, Jun Ishizaki, Hitoshi Hasegawa, Junpei Suzuki, Masakatsu Yamashita, Joseph A. Loo, Rachel R. Ogorzalek Loo, Robert J. Beynon, Nobuaki Takemori

Version undefined posted 01 October 2019

Posted

Oct 01, 2019

10.26434/chemrxiv.9917225.v1

Organic Chemistry

Working Paper

Utilizing Copper-Mediated Deprotection of Selenazolidine for Cyclic Peptides Synthesis

Zhenguang Zhao, Norman Metanis

Version undefined posted 01 October 2019

Posted

Oct 01, 2019

10.26434/chemrxiv.9917519.v1

Organic Chemistry

Working Paper

Short Syntheses of 1-Substituted Dibenzothiophenes and 3-Substituted Naphthothiophenes

Erin N. Welsh, Emily K. Burke, Katherine Roberston, Alex Speed

Version undefined posted 01 October 2019

Posted

Oct 01, 2019

10.26434/chemrxiv.9917969.v1

Organic Chemistry

Working Paper

Triple Self-Sorting in Constitutional Dynamic Networks: Parallel Generation of Cu(I), Fe(II) and Zn(II) Imine-Based Metal Complexes

Jean-François Ayme, Sébastien Dhers, Jean-Marie Lehn

Version undefined posted 01 October 2019

Posted

Oct 01, 2019

10.26434/chemrxiv.9918479.v1

Organic Chemistry

Working Paper

Simultaneous Generation of a [2×2] Grid-like Complex and a Linear Double Helicate: A Three-Level Self-Sorting Process

Jean-François Ayme, Jean-Marie Lehn, Corinne Bailly, Lydia Karmazin

Version undefined posted 01 October 2019

Posted

Oct 01, 2019

10.26434/chemrxiv.9918470.v1

Biological and Medicinal Chemistry

Working Paper

Highly Selective, Amine-Derived Cannabinoid Receptor 2 Probes

Matthias V. Westphal, Roman C. Sarott, Elisabeth A. Zirwes, Anja Osterwald, Wolfgang Guba, Christoph Ullmer, Uwe Grether, Erick M. Carreira

Version undefined posted 01 October 2019

Posted

Oct 01, 2019

10.26434/chemrxiv.9919022.v1

Materials Science

Working Paper

A Minimalistic Hydrolase Based on Co-Assembled Cyclic Dipeptides

Alexander Kleinsmann, Boris Nachtsheim

Version undefined posted 01 October 2019

Posted

Oct 01, 2019

10.26434/chemrxiv.9919325.v1

Physical Chemistry

Working Paper

Insight into the Mechanisms Driving the Self-Assembly of Functional Interfaces: Moving from Lipids to Charged Amphiphilic Oligomers

Azhad U. Chowdhury, Graham J. Taylor, Vera Bocharova, Robert L. Sacci, Yingdong Luo, Ying-Zhong Ma, Stephen A. Sarles, Kunlun Hong, C. Patrick Collier, Benjamin Doughty

Version undefined posted 02 October 2019

Posted

Oct 02, 2019

10.26434/chemrxiv.9922145.v1

Polymer Science

Working Paper

Cycloparaphenylene-Norbornene Monomers Afford Access to Carbon Nanohoop-Based Polymers

Ruth Maust, Penghao Li, Lev N. Zakharov, Ramesh Jasti

Version undefined posted 02 October 2019

Posted

Oct 02, 2019

10.26434/chemrxiv.9920504.v1

Theoretical and Computational Chemistry

Working Paper

Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

Chiara Panosetti, Artur Engelmann, Lydia Nemec, Karsten Reuter, Johannes T. Margraf

Version undefined posted 02 October 2019

Posted

Oct 02, 2019

10.26434/chemrxiv.9922436.v1

Biological and Medicinal Chemistry

Working Paper

Extracellular Electron Transfer Mediated by a Cytocompatible Redox Polymer Lengthens the Circadian Period of Mammalian Cells

Masahito Ishikawa, Kazuki Kawai, Masahiro Kaneko, Kenya Tanaka, Shuji Nakanishi, Katsutoshi Hori

Version undefined posted 02 October 2019

Posted

Oct 02, 2019

10.26434/chemrxiv.9923363.v1

Polymer Science

Working Paper

Sulfur- and Nitrogen-Containing Porous Donor-Acceptor Polymers as Real-Time Optical and Chemical Sensors

Yaroslav S. Kochergin, Yu Noda, Ranjit Kulkarni, Klára Škodáková, Ján Tarábek, Johannes Schmidt, Michael J. Bojdys

Version undefined posted 02 October 2019

Posted

Oct 02, 2019

10.26434/chemrxiv.9923642.v1

Theoretical and Computational Chemistry

Working Paper

SAMPL6 Octanol-Water Partition Coefficients from Alchemical Free Energy Calculations with MBIS Atomic Charges

Maximiliano Riquelme, Esteban Vöhringer-Martinez

Version undefined posted 02 October 2019

Posted

Oct 02, 2019

10.26434/chemrxiv.9924806.v1

Analytical Chemistry

Working Paper

High Performance Molecular Imaging with MALDI Trapped Ion Mobility Time-of-Flight (timsTOF) Mass Spectrometry

Jeffrey Spraggins, Katerina Djambazova, Emilio Rivera, Lukasz Migas, Elizabeth Neumann, Arne Fuetterer, Juergen Suetering, Niels Goedecke, Alice Ly, Raf Van de Plas, Richard Caprioli

Version undefined posted 02 October 2019

Posted

Oct 02, 2019

10.26434/chemrxiv.9210059.v2

Biological and Medicinal Chemistry

Working Paper

Sequence specificity despite intrinsic disorder: how a disease-associated Val/Met polymorphism rearranges tertiary interactions in a long disordered protein

Ruchi Lohia, Reza Salari, Grace Brannigan

Version undefined posted 02 October 2019

Posted

Oct 02, 2019

10.26434/chemrxiv.8135777.v3

Energy

Working Paper

Changing the Static and Dynamic Lattice Effects for the Improvement of the Ionic Transport Properties Within the Argyrodite Li6PS5-xSexI

Roman Schlem, Michael Ghidiu, Sean Culver, Anna-Lena Hansen, Wolfgang Zeier

Version undefined posted 02 October 2019

Posted

Oct 02, 2019

10.26434/chemrxiv.9807770.v2

Biological and Medicinal Chemistry

Working Paper

Tautomeric Equilibrium Revisited: proton-tautomerism in solvent and the fundamentals of molecular stability prediction.

Andre Ricardo Carvalho

Version undefined posted 02 October 2019

Posted

Oct 02, 2019

10.26434/chemrxiv.7699952.v3

Theoretical and Computational Chemistry

Working Paper

Geometric and Energetic Data from Ab Initio Calculations of Haloethene, Haloimine, Halomethylphosphine, Haloiminophosphine, Halodiazene, Halodiphosphene and Halocyclopropane

Kridtin Chinsukserm, Wanutcha Lorpaiboon, Peerayar Teeraniramitr, Taweetham Limpanuparb

Version undefined posted 02 October 2019

Posted

Oct 02, 2019

10.26434/chemrxiv.9895874.v2

Theoretical and Computational Chemistry

Working Paper

Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

Marta L. Vidal, Anna Krylov, Sonia Coriani

Version undefined posted 02 October 2019

Posted

Oct 02, 2019

10.26434/chemrxiv.9616991.v2

Organic Chemistry

Working Paper

Reductive Cleavage of Secondary Sulfonamides: Converting Terminal Functional Groups into Versatile Synthetic Handles

Patrick Fier, Suhong Kim, Kevin M. Maloney

Version undefined posted 03 October 2019

Posted

Oct 03, 2019

10.26434/chemrxiv.9925145.v1

Organic Chemistry

Working Paper

Synthesis and Evaluation of Cyclic Sulfite Diesters as Sulfur Dioxide (SO2) Donors

Satish Malwal, Kundansingh Pardeshi, Harinath Chakrapani

Version undefined posted 03 October 2019

Posted

Oct 03, 2019

10.26434/chemrxiv.9929618.v1

Analytical Chemistry

Working Paper

Rapid Lipolytic Oscillations in Ex-Vivo Adipose Tissue Explants Revealed Through Microfluidic Droplet Sampling at High Temporal Resolution

Juan Hu, xiangpeng li, Robert L. Judd, Christopher Easley

Version undefined posted 03 October 2019

Posted

Oct 03, 2019

10.26434/chemrxiv.9927065.v1

Analytical Chemistry

Working Paper

Non-Faradaic Current Suppression in DNA Based Electrochemical Assays with a Differential Potentiostat

Mark D. Holtan, Subramaniam Somasundaram, Niamat Khuda, Christopher Easley

Version undefined posted 03 October 2019

Posted

Oct 03, 2019

10.26434/chemrxiv.9929690.v1

Catalysis

Working Paper

The Potential Economic Feasibility of Direct Electrochemical Nitrogen Reduction as a Route to Ammonia

Gal Hochman, Alan Goldman, Frank A. Felder, James Mayer, Alexander Miller, Patrick L. Holland, Leo Goldman, Pritricia Manocha, Ze Song, Saketh Aleti

Version undefined posted 04 October 2019

Posted

Oct 04, 2019

10.26434/chemrxiv.9894437.v2

Polymer Science

Working Paper

Polymer-Solvent Phase Separation and Criticality in the Formation of Porous Polymeric Solids: A Modeling Study

Adam Willard, Paul E. Teichen

Version undefined posted 04 October 2019

Posted

Oct 04, 2019

10.26434/chemrxiv.9881609.v1

Physical Chemistry

Working Paper

Direct Measurement of Charge Reversal on Lipid Bilayers using Heterodyne-Detected Second Harmonic Generation Spectroscopy

HanByul Chang, Paul Ohno, Yangdongling Liu, Emilie Lozier, Naomi Dalchand, Franz Geiger

Version undefined posted 04 October 2019

Posted

Oct 04, 2019

10.26434/chemrxiv.8678450.v2

Inorganic Chemistry

Working Paper

Catalytic activation of ethylene C-H bonds on uniform d8 Ir(I) and Ni(II) cations in zeolites: toward molecular level understanding of ethylene polymerization on heterogeneous catalysts

Nicholas R. Jaegers, Konstantin Khivantsev, Libor Kovarik, Dan Klaus, Jian Zhi Hu, Yong Wang, János Szanyi

Version undefined posted 04 October 2019

Posted

Oct 04, 2019

10.26434/chemrxiv.8171393.v2

Organometallic Chemistry

Working Paper

Stabilization of Super Electrophilic Pd+2 Cations in Small-Pore SSZ-13 Zeolite

Konstantin Khivantsev, Nicholas R. Jaegers, Iskra Z. Koleva, Hristiyan A. Aleksandrov, Libor Kovarik, Mark Engelhard, Feng Gao, Yong Wang, Georgi N. Vayssilov, János Szanyi

Version undefined posted 04 October 2019

Posted

Oct 04, 2019

10.26434/chemrxiv.7789454.v2

Analytical Chemistry

Working Paper

Synthesis, Characterization of Immobilized Thiosalicylic-Mercaptoethanol Bi-Ligand System and its Application in Detoxification of Chromium III and Iron III ions from Tannery Wastewater

Bulus Habila, Pius Onyeoziri Ukoha, Stanley I.R. Okoduwa, Ahmed Salim, Muazu B. Babangida, Adamu Simon

Version undefined posted 04 October 2019

Posted

Oct 04, 2019

10.26434/chemrxiv.9922211.v2

Organic Chemistry

Working Paper

Concise Synthesis and Antimicrobial Evaluation of the Guanidinium Alkaloid Batzelladine D

You-Chen Lin, Aubert Ribaucourt, Yasamin Moazami, Joshua Pierce

Version undefined posted 04 October 2019

Posted

Oct 04, 2019

10.26434/chemrxiv.9924692.v2

Materials Science

Working Paper

3D Texturing of the Water–Air Interface by Biomimetic Self-Assembly

Erik Bergendal, Richard A. Campbell, Georgia A. Pilkington, Peter Müller-Buschbaum, Mark W. Rutland

Version undefined posted 04 October 2019

Posted

Oct 04, 2019

10.26434/chemrxiv.9929684.v1

Polymer Science

Working Paper

Photochemically Activated Thiol-Michael Reactions via a Photolatent N-Heterocyclic Carbene

Abraham Chemtob, Bao Tram Vu Ngoc, Julien Pinaud, Patrick Lacroix-Desmazes, Valérie Héroguez

Version undefined posted 04 October 2019

Posted

Oct 04, 2019

10.26434/chemrxiv.9930014.v1

Catalysis

Working Paper

Gas-Phase Bioproduction of a High-Value-Added Monoterpenoid (E)-Geranic Acid by Metabolically Engineered Acinetobacter Sp. Tol 5

Atsushi Usami, Masahito Ishikawa, Katsutoshi Hori

Version undefined posted 04 October 2019

Posted

Oct 04, 2019

10.26434/chemrxiv.9932366.v1

Polymer Science

Working Paper

Synthesis and Styrene Copolymerization of Novel Halogen, Alkoxy, and Alkyl Ring-Disubstituted Isopropyl 2-Cyano-3-Phenyl-2-Propenoates

Kumail M. Hussain, Rachel M. Breault, Noreen J. Caporusso, Cathleen J. Cu, Kyle J. Decker, Tara K. Gill, Emily K. Gray, Christopher J. Homsi, Melina F. Kanji, Rachel M. Stone, Jose L. Zepeda, Sara M. Rocus, William S. Schjerven, Gregory Kharas

Version undefined posted 04 October 2019

Posted

Oct 04, 2019

10.26434/chemrxiv.9932393.v1

Materials Science

Working Paper

Polymerization-Induced Emission

Bin Liu, Haoke Zhang, shunjie liu, JingZhi Sun, Xing-Hong Zhang, Ben Zhong Tang

Version undefined posted 07 October 2019

Posted

Oct 07, 2019

10.26434/chemrxiv.9933170.v1

Catalysis

Working Paper

Primary Alcohols via Nickel Pentacarboxycyclopentadienyl Diamide–Catalyzed Hydrosilylation of Terminal Epoxides

Keri Steiniger, Tristan Lambert

Version undefined posted 07 October 2019

Posted

Oct 07, 2019

10.26434/chemrxiv.9936389.v1

Theoretical and Computational Chemistry

Working Paper

Importance of Model Size in Quantum Mechanical Studies of DNA Intercalation

Drew P. Harding, Laura J. Kingsley, Glen Spraggon, Steven Wheeler

Version undefined posted 07 October 2019

Posted

Oct 07, 2019

10.26434/chemrxiv.9936473.v1

Physical Chemistry

Working Paper

Visualizing Chemical Dynamics in an Ionic Liquid Microdroplet using Ultrafast 2D IR Microscopy

Kathryn M. Tracy, Biswajit Guchhait, clara tibbetts, Bradley M. Luther, Amber Krummel

Version undefined posted 07 October 2019

Posted

Oct 07, 2019

10.26434/chemrxiv.9936464.v1

Organic Chemistry

Working Paper

How DNA Base Pairs Escape From the Excited-State: Antiaromaticity Relief in the Picoseconds

Lucas Karas, Chia-Hua Wu, Henrik Ottosson, Judy Wu

Version undefined posted 07 October 2019

Posted

Oct 07, 2019

10.26434/chemrxiv.9936614.v1

Polymer Science

Working Paper

A Long π-Conjugated Poly-para-Phenylene-Based Polymeric Segment of Single-Walled Carbon Nanotubes

Qiang Huang, Mengmeng Zhang, Jinyi Wang, Shengda Wang, Yayu Wu, Shangfeng Yang, Pingwu Du

Version undefined posted 07 October 2019

Posted

Oct 07, 2019

10.26434/chemrxiv.9936995.v1

Inorganic Chemistry

Working Paper

Kinetic Isotope Effect on Electron Transfer Rates Across Self-Assembled Monolayers: A Case for Quantum Effects

Samir Chattopadhyay, Sabyasanchi Bandyopadhyay, Abhishek Dey

Version undefined posted 07 October 2019

Posted

Oct 07, 2019

10.26434/chemrxiv.9937256.v1

Biological and Medicinal Chemistry

Working Paper

The Lazy Life of Lipid-Linked Oligosaccharides in All Life Domains

Pablo Ricardo Arantes, Conrado Pedebos, Marcelo D. Poleto, Laércio Pol-Fachin, Hugo Verli

Version undefined posted 07 October 2019

Posted

Oct 07, 2019

10.26434/chemrxiv.8170367.v2

Inorganic Chemistry

Working Paper

Divalent Cobalt and Copper Coordination Complexes of κ2-N, O-Derivatives of (Z)-1-R-2-(2’-oxazolin-2’-yl)-eth-1-en-1-ates: Structure and Reactivity Patterns

Kathleen L. May, Sanja Resanović, Maja W. Chojnacka, Khrystyna Herasymchuk, Douglas G. Vaughan, Jianfeng Zhu, J. Wilson Quail, Alan J. Lough, Robert Gossage

Version undefined posted 07 October 2019

Posted

Oct 07, 2019

10.26434/chemrxiv.9929885.v1

Catalysis

Working Paper

A Solvent Free Synthetic Route for Cerium(IV) Metal-Organic Frame-works with UiO-66 Architecture and Their Photocatalytic Application

Matteo Campanelli, Tiziana Del Giacco, Filippo De Angelis, Edoardo Mosconi, Marco Taddei, Fabio Marmottini, Ferdinando Costantino

Version undefined posted 07 October 2019

Posted

Oct 07, 2019

10.26434/chemrxiv.9199634.v2

Catalysis

Working Paper

Reductive Electrophotocatalysis: Merging Electricity and Light to Achieve Extreme Reduction Potentials

Hyunwoo Kim, Hyungjun Kim, Tristan Lambert, Song Lin

Version undefined posted 08 October 2019

Posted

Oct 08, 2019

10.26434/chemrxiv.9936623.v2

Inorganic Chemistry

Working Paper

Defect Chemistry of Disordered Solid-State Electrolyte Li10GeP2S12

Prashun Gorai, Hai Long, Eric Jones, Shriram Santhanagopalan, Vladan Stevanovic

Version undefined posted 08 October 2019

Posted

Oct 08, 2019

10.26434/chemrxiv.9942380.v1

Materials Science

Working Paper

Transient Supramolecular Assembly by Programmable pH Cycles

Guido Panzarasa, Alexandre L. Torzynski, Tianqi Sai, Katrina Smith-Mannschott, Eric R. Dufresne

Version undefined posted 09 October 2019

Posted

Oct 09, 2019

10.26434/chemrxiv.9938105.v1

Agriculture and Food Chemistry

Working Paper

Use of compound specific δ¹³C stable isotope analysis for intact triacylglycerides using high temperature gas chromatography up to 430°C

Paul Sutton, Mario Tuthorn, Jason Newton

Version undefined posted 09 October 2019

Posted

Oct 09, 2019

10.26434/chemrxiv.9933236.v1

Theoretical and Computational Chemistry

Working Paper

Modelling the Hydrolysis of Iron-Sulfur Clusters

Murilo H. Teixeira, Felipe Curtolo, Sofia R. G. Camilo, Martin J. Field, Peng Zheng, Hongbin Li, Guilherme M. Arantes

Version undefined posted 09 October 2019

Posted

Oct 09, 2019

10.26434/chemrxiv.9938939.v1

Organic Chemistry

Working Paper

Diastereo- and Enantioselective CuH-Catalyzed Hydroamination of Strained Trisubstituted Alkenes

Sheng Feng, Hua Hao, Peng Liu, Stephen L. Buchwald

Version undefined posted 09 October 2019

Posted

Oct 09, 2019

10.26434/chemrxiv.9941723.v1

Theoretical and Computational Chemistry

Working Paper

Towards Efficient Generation, Correction and Properties Control of Unique Drug-like Structures

Maksym Druchok, Dzvenymyra Yarish, Oleksandr Gurbych, Mykola Maksymenko

Version undefined posted 09 October 2019

Posted

Oct 09, 2019

10.26434/chemrxiv.9941858.v1

Organic Chemistry

Working Paper

A Novel Aza-Nazarov Cyclization of Quinazolinonyl Enones: A Facile Access to CRing Substituted Vasicinones and Luotonins

Sivappa Rasapalli, Vamshisammeta Reddy Sammeta, Zachary F Murphy, Yanchang Huang, Jeffrey A Boerth, James A Golen, Sergey N Savinov

Version undefined posted 09 October 2019

Posted

Oct 09, 2019

10.26434/chemrxiv.9941867.v1

Biological and Medicinal Chemistry

Working Paper

Tyrosinase-Mediated Oxidative Coupling of Tyrosine Tags on Peptides and Proteins

Alan Marmelstein, Marco Lobba, Casey S. Mogilevsky, Johnathan Maza, Daniel D. Brauer, Matthew Francis

Version undefined posted 09 October 2019

Posted

Oct 09, 2019

10.26434/chemrxiv.9942038.v1

Organometallic Chemistry

Working Paper

Sensitive Mechanocontrolled Luminescence in Cross-Linked Polymer Films

Ayumu Karimata, Pradnya Patil, Eugene Khaskin, Sébastien Lapointe, Robert R. Fayzullin, Pavlos Stampoulis, Julia Khusnutdinova

Version undefined posted 10 October 2019

Posted

Oct 10, 2019

10.26434/chemrxiv.9943943.v1

Theoretical and Computational Chemistry

Working Paper

Molecular Origin of Positive and Negative Electromechanical Response in Hydrogen-Bonded Systems

Keith Werling, Daniel Lambrecht, Geoffrey Hutchison

Version undefined posted 10 October 2019

Posted

Oct 10, 2019

10.26434/chemrxiv.9943640.v1

Biological and Medicinal Chemistry

Working Paper

Structure-Based Design of Nucleoside-Derived Analogues as Sulfotransferase Inhibitors

Neil Kershaw, Dominic Byrne, Hollie Parsons, Neil G Berry, David Fernig, Patrick A. Eyers, Richard Cosstick

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9944243.v1

Organic Chemistry

Working Paper

Stereospecific Synthesis and Photophysical Properties of Propeller-Shaped C90H48 PAH

Fangyuan Zhang, Evripidis Michail, Fridolin Saal, Ana-Maria Krause, Prince Ravat

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9944906.v1

Organic Chemistry

Working Paper

Electrochemical Synthesis of Sulfinic Esters from Alcohols and Thiophenols

Yang He, Yu Wei, Liang Xu

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9945083.v1

Materials Science

Working Paper

Interlayer Engineering of Flexible and Large Area Red Organic Light Emitting Diodes Based on a N-Annulated Perylene Diimide Dimer

Mohammad Rahmati, Majid Pahlevani, Gregory Welch

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9946931.v1

Catalysis

Working Paper

N-Heterocyclic Carbene-Catalyzed Synthesis of Ynones via C–H Alkynylation of Aldehydes with Alkynyliodonium Salts

Adam A. Rajkiewicz, Natalia Wojciechowska, Marcin Kalek

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9946925.v1

Polymer Science

Working Paper

Probing the Versatility of Shape-Persistent Tetraphenylmethane Dendrimers by Modification of the Skeleton

Julio Ignacio Urzúa, Sandra Campana, Massimo Lazzari, Mercedes Torneiro

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9947054.v1

Theoretical and Computational Chemistry

Working Paper

Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms

Tim Gould, Stefano Pittalis

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9947249.v1

Biological and Medicinal Chemistry

Working Paper

Fc-Binding Antibody-Recruiting Molecules for Cancer Therapy: Exploiting Endogenous IgG Without antigen–Fab Interactions

Koichi Sasaki, Minori Harada, Yoshiki Miyashita, Hiroshi Tagawa, Akihiro Kishimura, Takeshi Mori, Yoshiki Katayama

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9761633.v1

Organic Chemistry

Working Paper

(4+3)-Cycloaddition of Donor-Acceptor Cyclopropanes with Thiochalcones: A Diastereoselective Access to Tetrahydrothiepines

André U. Augustin, J. Luca Merz, Peter G. Jones, Grzegorz Mloston, Daniel Werz

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9955202.v1

Analytical Chemistry

Working Paper

Method for Absolute Quantification of Short Chain Fatty Acids via Reverse Phase Chromatography Mass Spectrometry

Dominique Bihan, - Thomas Rydzak, Madeleine Wyss, Keir Pittman, Kathy D. McCoy, Ian A. Lewis

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9955553.v1

Theoretical and Computational Chemistry

Working Paper

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

Joshua Horton, Alice Allen, Daniel Cole

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9956201.v1

Physical Chemistry

Working Paper

Elucidating the Molecular Basis of Avibactam Mediated Inhibition of Class A β-Lactamases

Chandan Kumar Das, Nisanth N. Nair

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9956069.v1

Catalysis

Working Paper

Total Synthesis of (S,S)-Tetramethylmagnolamine via Aerobic Desymmetrization

Zheng Huang, Xiang Ji, Jean-Philip Lumb

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9956213.v1

Nanoscience

Working Paper

Shape-Controlled, Single-Crystal Gold Surface Nanostructures

Sasan V. Grayli, Xin Zhang, Dmitry Star, Gary Leach

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9956450.v1

Theoretical and Computational Chemistry

Working Paper

Deep Generative Model for Sparse Graphs using Text-Based Learning with Augmentation in Generative Examination Networks

Ruud van Deursen, Guillaume Godin

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9901070.v2

Physical Chemistry

Working Paper

Accurate Electromechanical Characterization of Soft Molecular Monolayers using Piezo Force Microscopy

Nathaniel Miller, Haley Grimm, Seth Horne, Geoffrey Hutchison

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.8199263.v2

Physical Chemistry

Working Paper

Two Are Better than One: A Design Principle for Ultralong Persistent Luminescence of Pure Organics

Parvej Alam, Nelson Leung, Junkai Liu, Xuepeng Zhang, Zikai He, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Herman H.-Y. Sung, Ian Duncan Williams, Qian Peng, Ben Zhong Tang

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.8298839.v2

Materials Science

Working Paper

Photophysical Investigation of 8-amino 2-Naphthol in Different Micellar Environment

Neetu Pandey, Richa Gahlaut, Pramod Pandey, Priyanka Arora, Kalpana Tiwari, Neeraj K. Joshi, Hem C. Joshi, Sanjay Pant

Version undefined posted 11 October 2019

Posted

Oct 11, 2019

10.26434/chemrxiv.9942680.v2

Organic Chemistry

Working Paper

Metal-Free Click Synthesis of Functional 1-Substituted-1,2,3-Triazoles

Marie-Claire Giel, Christopher J. Smedley, Emily R. R. Mackie, Taijie Guo, Jiajia Dong, Tatiana P. Soares da Costa, John E. Moses

Version undefined posted 15 October 2019

Posted

Oct 15, 2019

10.26434/chemrxiv.9937754.v1

Physical Chemistry

Working Paper

Clustering-Triggered Efficient Room Temperature Phosphorescence from Nonconventional Luminophores

Shuyuan Zheng, Taiping Hu, Xin Bin, Yunzhong Wang, Yuanping Yi, Yongming Zhang, Wang Zhang Yuan

Version undefined posted 15 October 2019

Posted

Oct 15, 2019

10.26434/chemrxiv.9959132.v1

Inorganic Chemistry

Working Paper

Application of In Situ X-ray Absorption Spectroscopy to Study Dilute Chromium Ions in a Molten Chloride Salt

Jisue Moon, Carter Abney, Dmitriy Dolzhnikov, James M. Kurley, Kevin A. Beyer, Joshua Wright, Sheng Dai, Richard T. Mayes, Stephen S. Raiman

Version undefined posted 15 October 2019

Posted

Oct 15, 2019

10.26434/chemrxiv.9959807.v1

Inorganic Chemistry

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Version undefined posted 15 October 2019

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Oct 15, 2019

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Catalysis

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Version undefined posted 15 October 2019

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Oct 15, 2019

10.26434/chemrxiv.9961718.v1

Organic Chemistry

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Version undefined posted 15 October 2019

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Oct 15, 2019

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Theoretical and Computational Chemistry

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Compression of Spin-Adapted Multi-Configurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems

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Version undefined posted 16 October 2019

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Analytical Chemistry

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Organic Chemistry

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Version undefined posted 16 October 2019

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Oct 16, 2019

10.26434/chemrxiv.9963293.v1

Biological and Medicinal Chemistry

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Hypoxia-Activated Pro-Drugs of the KDAC Inhibitor Vorinostat (SAHA)

Ewen D. D. Calder, Anna Skwarska, Ishna N. Mistry, Deborah Sneddon, Stuart Conway, Ester M. Hammond

Version undefined posted 16 October 2019

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Catalysis

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Version undefined posted 16 October 2019

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Oct 16, 2019

10.26434/chemrxiv.9963494.v1

Biological and Medicinal Chemistry

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Materials Science

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Monolithic Solder-on Nanoporous Si-Cu Contacts for Stretchable Silicone Composite Sensors

Guder Research, Estefania Nunez-Bajo, Max Grell, Yasin Cotur, Giandrin Barandun, Ji-Seon Kim, Firat Güder

Version undefined posted 16 October 2019

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Oct 16, 2019

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Organic Chemistry

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Impact of Dehydroamino Acids on the Structure and Stability of Incipient 3₁₀ Helical Peptides

Daniel Joaquin, Michael A. Lee, David W. Kastner, Jatinder Singh, Shardon T. Morrill, Gracie Damstedt, Steven Castle

Version undefined posted 16 October 2019

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Oct 16, 2019

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Theoretical and Computational Chemistry

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On the Relative Stability of Near-Surface Oxygen Vacancies at the CeO2(111) Surface upon Zr Doping

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Theoretical and Computational Chemistry

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Theoretical and Computational Chemistry

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Autonomous Discovery of Materials for Intercalation Electrodes

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Version undefined posted 16 October 2019

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Inorganic Chemistry

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Electrochemical Reduction of Homo– and Hetero–tri(aryl)borohydrides

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Version undefined posted 16 October 2019

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Oct 16, 2019

10.26434/chemrxiv.9974246.v1

Polymer Science

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Functional Polyselenoureas for Selective Gold Recovery Prepared from Catalyst-Free Multicomponent Polymerizations of Elemental Selenium

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Organic Chemistry

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Electrochemical Vicinal Difluorination of Alkenes: Sustainable, Scalable, and Amenable to Electron-rich Substrates

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Materials Science

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Elucidating the Drug Release from Metal-Organic Framework Nanocomposites via in Situ Synchrotron Microspectroscopy and Theoretical Modelling

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Physical Chemistry

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A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds

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Version undefined posted 16 October 2019

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Oct 16, 2019

10.26434/chemrxiv.9975992.v1

Biological and Medicinal Chemistry

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Liposomal Chitosan-N-Acetyl Cysteine Nanoparticle for In-Vitro/In-Vivo Near Infrared Fluorescent (NIR) Imaging

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Inorganic Chemistry

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Dysprosiacarboranes: A New Type of Organometallic Single-Molecule Magnets

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Physical Chemistry

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Determining the Role of Oxygen Vacancies in the Photocatalytic Performance of WO3 for Water Oxidation

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Version undefined posted 16 October 2019

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Oct 16, 2019

10.26434/chemrxiv.9976832.v1

Theoretical and Computational Chemistry

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Assessment of Dynamic Structural Instabilities Across 24 Cubic Inorganic Halide Perovskites

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Version undefined posted 16 October 2019

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Oct 16, 2019

10.26434/chemrxiv.9976868.v1

Physical Chemistry

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Understanding Attenuated Solvent Reorganization Energies near Electrode Interfaces

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Chemical Education

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Development of Small-Scale Experiments for the Education of Chemical Engineering and Its Practice for Undergraduates

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Theoretical and Computational Chemistry

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A GPU-Accelerated Machine Learning Framework for Molecular Simulation: HOOMD-blue with TensorFlow

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Physical Chemistry

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Observation of dissipative chlorophyll-to-carotenoid energy transfer in light-harvesting complex II in membrane nanodiscs

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Nanoscience

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Carbon Dot Sensitized Photoanodes for Visible Light Driven Organic Transformations

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Version undefined posted 16 October 2019

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Inorganic Chemistry

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Version undefined posted 16 October 2019

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Oct 16, 2019

10.26434/chemrxiv.9900875.v2

Biological and Medicinal Chemistry

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Site-Specific Generation of Protein-Protein Conjugates Using Native Amino Acids

Marco Lobba, Christof Fellmann, Alan Marmelstein, Johnathan Maza, Elijah Kissman, Stephanie A. Robinson, Brett T. Staahl, Cole Urnes, Rachel J. Lew, Jennifer A. Doudna, Matthew Francis, Casey S. Mogilevsky

Version undefined posted 16 October 2019

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Oct 16, 2019

10.26434/chemrxiv.9941948.v2

Theoretical and Computational Chemistry

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From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

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Oct 16, 2019

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Catalysis

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Theoretical and Computational Chemistry

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Virtual Excited State Reference for the Discovery of Electronic Materials Database (VERDE Materials DB): An Open-Access Resource for Ground and Excited State Properties of Organic Molecules

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Version undefined posted 16 October 2019

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Oct 16, 2019

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Physical Chemistry

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High Resolution Photoelectron Spectroscopy of Cryogenically-Cooled NO3ˉ

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Version undefined posted 21 October 2019

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Oct 21, 2019

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Physical Chemistry

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In-Situ Formation of H-Bonding Imidazole Chains in Break-Junction Experiments

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Version undefined posted 21 October 2019

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Oct 21, 2019

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Theoretical and Computational Chemistry

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Version undefined posted 21 October 2019

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Materials Science

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Synthesis of Phospho-Amino Acid Analogues as Tissue Adhesive Cement Additives

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Version undefined posted 21 October 2019

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Oct 21, 2019

10.26434/chemrxiv.9980825.v1

Biological and Medicinal Chemistry

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Tools to Quantify Molecular Transport: Electroosmosis Dominates Electrophoresis of Fluoroquinolones Across the Outer Membrane Porin F (OmpF)

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Version undefined posted 21 October 2019

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Oct 21, 2019

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Biological and Medicinal Chemistry

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Encapsulation of a Ruthenium(II) Complex in Polylactide Nanoparticles: A Route to Remarkable Cellular Uptake for Photodynamic Therapy of Cancer

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Version undefined posted 21 October 2019

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Catalysis

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Oct 21, 2019

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Theoretical and Computational Chemistry

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GRAM: A True Null Model for Relative Binding Affinity Predictions

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Version undefined posted 21 October 2019

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Oct 21, 2019

10.26434/chemrxiv.9956474.v1

Organic Chemistry

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Structure-Property Relationships in Unsymmetric Bis(antiaromatics): Who Wins the Battle Between Pentalene and Benzocyclobutadiene?

Péter J. Mayer, Ouissam El Bakouri, Tamás Holczbauer, Gergely F. Samu, Csaba Janáky, Henrik Ottosson, Gábor London

Version undefined posted 21 October 2019

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Oct 21, 2019

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Materials Science

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Reticular Growth of Graphene Nanoribbon 2D Covalent Organic Frameworks

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Version undefined posted 21 October 2019

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Oct 21, 2019

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Materials Science

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Origins of Negative and Positive Electromechanical Response of Oligopeptide Piezoelectrics

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Version undefined posted 21 October 2019

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Oct 21, 2019

10.26434/chemrxiv.9985205.v1

Inorganic Chemistry

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The Dynamic Ligand Field of a Molecular Qubit: Decoherence Through Spin–Phonon Coupling

Ruben Mirzoyan, Ryan Hadt

Version undefined posted 21 October 2019

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Oct 21, 2019

10.26434/chemrxiv.9985124.v1

Biological and Medicinal Chemistry

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α-Glucuronosyl and α-Glucosyl Diacylglycerides, Natural Killer T Cell-Activating Lipids from Bacteria and Fungi

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Version undefined posted 21 October 2019

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Oct 21, 2019

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Polymer Science

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Version undefined posted 21 October 2019

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Oct 21, 2019

10.26434/chemrxiv.9985496.v1

Biological and Medicinal Chemistry

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The Catalytic Acid-Base in GH109 Resides in a Conserved GGHGG Loop and Allows for Comparable α-Retaining and β-Inverting Activity in an N-Acetylgalactosaminidase from Akkermansia Muciniphila

David Teze, Bashar Shuoker, Evan Kirk Chaberski, Ruth Sonja Kunstmann, Folmer Fredslund, Günther H.J. Peters, Eva Nordberg Karlsson, Ditte Hededam Welner, Maher Abou Hachem

Version undefined posted 21 October 2019

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Oct 21, 2019

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Biological and Medicinal Chemistry

Working Paper

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Version undefined posted 21 October 2019

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Oct 21, 2019

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Materials Science

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Tropoelastin-Inspired, Non-Ionic, Self-Coacervating Polyesters as Strong Underwater Adhesives

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Version undefined posted 21 October 2019

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Oct 21, 2019

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Theoretical and Computational Chemistry

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Version undefined posted 21 October 2019

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Oct 21, 2019

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Inorganic Chemistry

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Version undefined posted 21 October 2019

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Oct 21, 2019

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Theoretical and Computational Chemistry

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Predicting Retrosynthetic Pathways Using a Combined Linguistic Model and Hyper-Graph Exploration Strategy

Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino

Version undefined posted 21 October 2019

Posted

Oct 21, 2019

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Theoretical and Computational Chemistry

Working Paper

Minimum Mode Saddle Point Searches Using Gaussian Process Regression with Inverse-Distance Covariance Function

Olli-Pekka Koistinen, Vilhjálmur Ásgeirsson, Aki Vehtari, Hannes Jónsson

Version undefined posted 21 October 2019

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Oct 21, 2019

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Materials Science

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Real-Time in situ Observations Reveal a Double Role for Ascorbic Acid in the Anisotropic Growth of Silver on Gold

Kinanti Aliyah, Jieli Lyu, Claire Goldmann, Thomas Bizien, Cyrille Hamon, Damien Alloyeau, Doru Constantin

Version undefined posted 21 October 2019

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Oct 21, 2019

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Theoretical and Computational Chemistry

Working Paper

Linear Correlation Models for the Redox Potential of Organic Molecules in Aqueous Solutions

Jessica C. Ortiz-Rodríguez, Juan A. Santana, Dalvin D Méndez-Hernández

Version undefined posted 21 October 2019

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Oct 21, 2019

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Theoretical and Computational Chemistry

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Microsecond Timescale Simulations at the Transition State of PmHMGR Predict Remote Allosteric Residues

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Version undefined posted 21 October 2019

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Oct 21, 2019

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Theoretical and Computational Chemistry

Working Paper

Theoretical Examination of Efficiency of Anthocyanidins as Sensitizers in Dye-Sensitized Solar Cells

Ibrahim Olasegun Abdulsalami, Banjo Semire, Issa Adewale Bello

Version undefined posted 21 October 2019

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Oct 21, 2019

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Materials Science

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Overcoming Crystallinity Limitations of Aluminium Metal–Organic Frameworks by Oxalic Acid Modulated Synthesis

Stefano Canossa, Adrian Gonzalez-Nelson, Leonid Shupletsov, María del Carmen Martín, Monique van der Veen

Version undefined posted 21 October 2019

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Oct 21, 2019

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Catalysis

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Computational Screening of Transition Metal /p-block Hybrid Electrocatalysts for CO2 Reduction

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Version undefined posted 22 October 2019

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Oct 22, 2019

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Chemical Education

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Extraction on Paper, an Active Learning Technique to Facilitate Student Understanding of Liquid-Liquid Extraction

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Version undefined posted 22 October 2019

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Oct 22, 2019

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Inorganic Chemistry

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Terbium(III) Phthalocyaninato Multiple-Decker Complexes in High Oxidation States: Correlation Between Electronic, Structural and Magnetic Properties and Unexpected Triplet Biradical States

Yoji Horii, Marko Damjanović, M. R. Ajayakumar, Keiichi Katoh, Yasutaka Kitagawa, Liviu Chibotaru, Liviu Ungur, Marta Mas-Torrent, Wolfgang Wernsdorfer, Markus Enders, Jaume Veciana, Masahiro Yamashita

Version undefined posted 22 October 2019

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Energy

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Rational Design of Quasi Zero-Strain NCM Cathode Materials for Minimizing Volume Change Effects in All-Solid-State Batteries

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Version undefined posted 22 October 2019

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Oct 22, 2019

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Catalysis

Working Paper

Chance Emergence of Catalytic Activity and Promiscuity in a Self-Replicator

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Version undefined posted 22 October 2019

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Oct 22, 2019

10.26434/chemrxiv.10002032.v1

Theoretical and Computational Chemistry

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Size-Extensive Molecular Machine Learning with Global Descriptors

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Version undefined posted 22 October 2019

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Oct 22, 2019

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Catalysis

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Version undefined posted 22 October 2019

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Oct 22, 2019

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Biological and Medicinal Chemistry

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Process Description of an Unconventional Biofilm Formation by Bacterial Cells Autoagglutinating Through Sticky, Long, and Peritrichate Nanofibers

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Version undefined posted 22 October 2019

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Oct 22, 2019

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Physical Chemistry

Working Paper

Direct Observation of Chain Lengths and Conformations in Oligofluorene Distributions from Controlled Polymerization by Double Electron-Electron Resonance

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Version undefined posted 22 October 2019

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Oct 22, 2019

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Organic Chemistry

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Enantioselective alpha-Arylation of Benzamides via Synergistic Nickel and Metallaphotoredox Catalysis

John Montgomery, Alexander W. Rand

Version undefined posted 22 October 2019

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Oct 22, 2019

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Inorganic Chemistry

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Differentiating the Role of Organic Additives to Assemble Open Framework Aluminosilicate Zeolites Using INS Spectroscopy

Antony Nearchou, Jeff Armstrong, Keith T. Butler, Paul R. Raithby, Asel Sartbaeva

Version undefined posted 22 October 2019

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Oct 22, 2019

10.26434/chemrxiv.9959876.v1

Biological and Medicinal Chemistry

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Dynamic Structural Changes Accompany the Production of 2-Dihydroxypropanesulfonate by Sulfolactaldehyde Reductase

Mahima Sharma, Palika Abayakoon, James P. Lingford, Yi Jin, Ruwan Epa, Ethan D. Goddard-Borger, Gideon J. Davies, Spencer Williams

Version undefined posted 22 October 2019

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Oct 22, 2019

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Organic Chemistry

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Fundamental Design Rules for Turning on Fluorescence in Ionic Molecular Crystals

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Version undefined posted 22 October 2019

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Oct 22, 2019

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Inorganic Chemistry

Working Paper

Metal Complexes as a Promising Source for New Antibiotics

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Version undefined posted 22 October 2019

Posted

Oct 22, 2019

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Theoretical and Computational Chemistry

Working Paper

Nudged Elastic Band Calculations Accelerated with Gaussian Process Regression Based on Inverse Inter-Atomic Distances

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Version undefined posted 22 October 2019

Posted

Oct 22, 2019

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Analytical Chemistry

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Version undefined posted 22 October 2019

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Oct 22, 2019

10.26434/chemrxiv.7900943.v2

Organic Chemistry

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10003157.v1

Catalysis

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A Dual Catalytic Platform for Enabling sp3 α C–H Arylation & Alkylation of Benzamides

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10003277.v1

Theoretical and Computational Chemistry

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Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10003412.v1

Materials Science

Working Paper

Red Organic Light-Emitting-Diodes based on a N-Annulated Perylene Diimide Dimer

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10003418.v1

Polymer Science

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10005758.v1

Organometallic Chemistry

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Formation of Enamines via Catalytic Dehydrogenation by Pincer-Iridium Complexes

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10006607.v1

Physical Chemistry

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10006712.v1

Physical Chemistry

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Exploring the Dynamics of Bound Water in Nylon Polymers with Terahertz Spectroscopy

Hiromichi Hoshina, Takuro Kanemura, Chiko Otani, Michael Ruggiero

Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10007027.v1

Inorganic Chemistry

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10007033.v1

Organic Chemistry

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Direct C–H Alpha Arylation of Enones with ArI(O2CR)2 Reagents

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10007213.v1

Catalysis

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Chiral Tetrahydropyridines via FeCl3-Catalyzed Carbonyl-Olefin Metathesis

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

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Polymer Science

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Organobase-Catalyzed Hydroxyl-yne Click Polymerization

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10007510.v1

Theoretical and Computational Chemistry

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10007627.v1

Nanoscience

Working Paper

Plasmonic Oligomers With Tunable Conductive Nanojunctions

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10007783.v1

Materials Science

Working Paper

Chemically Induced Splay Nematic Phase with Micron Scale Periodicity

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10009007.v1

Organic Chemistry

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Ryan Sullivan, Stephen Newman

Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10009013.v1

Nanoscience

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Efficient Escherichia coli (E. coli) Trapping and Retrieval from Bodily Fluids via a Three-Dimensional (3D) Microbeads Stacked Nano-Device

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10009967.v1

Physical Chemistry

Working Paper

The Limited Influence of Transference Number on the Performance of Nanoscale Batteries

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.9981407.v1

Catalysis

Working Paper

Catalytic Asymmetric Radical-Polar Crossover Hydroalkoxylation

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.9808355.v2

Energy

Working Paper

Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12

Alex Squires, David Scanlon, Benjamin Morgan

Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.9031346.v3

Nanoscience

Working Paper

Optimizing the Atomic Layer Deposition of Alumina on Perovskite Nanocrystal Films by Using O2 as a Molecular Probe

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.9991919.v1

Materials Science

Working Paper

Synthesis of Germanosilicate Zeolite HPM-12 Using a Short Imidazolium-based Dication: Structure-Direction by Charge-to-Charge Distance Matching

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Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.10003151.v1

Polymer Science

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Redox Polymers Incorporating Pendant 6-Oxoverdazyl and Nitronyl Nitroxide Radicals

Michael Anghel, Francois Magnan, Sara D. Catingan, Matthew A. McCready, Elaheh Aawani, Victor Wong, Deepa Singh, Giovanni Fanchini, Joe Gilroy

Version undefined posted 23 October 2019

Posted

Oct 23, 2019

10.26434/chemrxiv.9902576.v2

Physical Chemistry

Working Paper

On the Design of Molecular Excitonic Circuits for Quantum Computing: The Universal Quantum Gates

Maria Castellanos, Amro Dodin, Adam Willard

Version undefined posted 24 October 2019

Posted

Oct 24, 2019

10.26434/chemrxiv.9991976.v1

Organic Chemistry

Working Paper

Synthesis of 1,2-Dihydroisoquinolines by a Modified Pomeranz-Fritsch Cyclization

Xiang Ji, Zheng Huang, Jean-Philip Lumb

Version undefined posted 24 October 2019

Posted

Oct 24, 2019

10.26434/chemrxiv.9999971.v1

Biological and Medicinal Chemistry

Working Paper

Nitroreductase-Mediated Release of Inhibitors of Lysine-Specific Demethylase 1 (LSD1) from Prodrugs in Transfected Acute Myeloid Leukaemia Cells

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Version undefined posted 24 October 2019

Posted

Oct 24, 2019

10.26434/chemrxiv.10012937.v1

Materials Science

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Robot-Accelerated Perovskite Investigation and Discovery (RAPID): 1. Inverse Temperature Crystallization

Zhi Li, Mansoor Ani Najeeb, Liana Alves, Alyssa Sherman, Peter Cruz Parrilla, Ian M. Pendleton, Matthias Zeller, Joshua Schrier, Alexander J. Norquist, Emory Chan

Version undefined posted 24 October 2019

Posted

Oct 24, 2019

10.26434/chemrxiv.10013090.v1

Physical Chemistry

Working Paper

Electrostatics, Hydrogen Bonding, and Molecular Structure at Polycation and Peptide:Lipid Membrane Interfaces

Naomi Dalchand, Qiang Cui, Franz Geiger

Version undefined posted 24 October 2019

Posted

Oct 24, 2019

10.26434/chemrxiv.10014797.v1

Organic Chemistry

Working Paper

Stereocontrolled Synthesis of Melokhanine E via an Intramolecular Formal [3+2] Cycloaddition

Joshua Pierce, Anna Cholewczynski, Peyton Williams

Version undefined posted 24 October 2019

Posted

Oct 24, 2019

10.26434/chemrxiv.10022858.v1

Biological and Medicinal Chemistry

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Voltage Imaging with a NIR-Absorbing Phosphine Oxide Rhodamine Voltage Reporter

Monica Gonzalez, Alison Walker, Kevin Cao, Julia Lazzari-Dean, Nick Settineri, Eui Ju Kong, Richard Kramer, Evan Miller

Version undefined posted 24 October 2019

Posted

Oct 24, 2019

10.26434/chemrxiv.10025789.v1

Theoretical and Computational Chemistry

Working Paper

In Silico Druggability Assessment of the NUDIX Hydrolase Protein Family as a Workflow for Target Prioritization

Maurice Michel, Evert J. Homan, Elisee Wiita, Kia Pedersen, Ingrid Almlöf, Anna-Lena Gustavsson, Thomas Lundbäck, Thomas Helleday, Ulrika Warpman Berglund

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10026929.v1

Catalysis

Working Paper

Sequential Immobilization of Ansa-Hafnocene Complexes for Propene Polymerization

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Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10028348.v1

Analytical Chemistry

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Re-Evaluating the Mechanism of Action of α,β-Unsaturated Carbonyl DUB Inhibitors B-AP15 and VLX1570: A Paradigmatic Example of Unspecific Protein Crosslinking with Michael Acceptor Motif-Containing Drugs

Jennifer Ward, Adán Pinto-Fernández, LoÏc Cornelissen, Sarah Bonham, Laura Diaz Saez, Olivier Riant, Kilian Huber, Benedikt M. Kessler, Olivier Feron, Edward W. Tate

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10028444.v1

Organic Chemistry

Working Paper

A General Carbonyl Alkylative Amination Process for Tertiary Amine Synthesis

Roopender Kumar, Nils Floden, William G. Whitehurst, Matthew Gaunt

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10028504.v1

Materials Science

Working Paper

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Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10028600.v1

Inorganic Chemistry

Working Paper

Anionic and Cationic Redox Processes in β-Li2IrO3 and Their Structural Implications on Electrochemical Cycling in Li-Ion Cell

Paul Pearce, Gaurav Assat, Antonella Iadecola, François Fauth, Rémi Dedryvère, Artem Abakumov, Gwenaëlle Rousse, Jean-Marie Tarascon

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10028603.v1

Physical Chemistry

Working Paper

Using Bayesian Model Selection to Advise Neutron Reflectometry Analysis from Langmuir-Blodgett Monolayers

Andrew McCluskey, Tom Arnold, Joshaniel F. K. Cooper, Tim Snow

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10028978.v1

Biological and Medicinal Chemistry

Working Paper

Lysine Acylation Using Conjugating Enzymes (LACE) for Site-Specific Modification and Ubiquitination of Native Proteins

Raphael Hofmann, Gaku Akimoto, Thomas G. Wucherpfennig, Cathleen Zeymer, Jeffrey Bode

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10028900.v1

Energy

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Adhesion and Surface Layers on Silicon Anodes Suppress Formation of c-Li3.75Si and Solid Electrolyte Interphase

Hezhen Xie, Sayed Youssef Sayed, W. Peter Kalisvaart, Simon Jakob Schaper, Peter Müller-Buschbaum, Erik Luber, Brian Olsen, Martin Haese, Jillian Buriak

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10029068.v1

Analytical Chemistry

Working Paper

Real-Time Video Imaging of Mechanical Motions of a Single Molecular Shuttle

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Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10029194.v1

Catalysis

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A Molecular-Level Mechanism of the Biological N2 Fixation

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Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10029224.v1

Chemical Education

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Visualizing 3D Molecular Structures Using an Augmented Reality App

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Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10031888.v1

Biological and Medicinal Chemistry

Working Paper

A Maltol-Containing Ruthenium Polypyridyl Complex as a Potential Anticancer Agent

Anna Notaro, Marta Jakubaszek, Severin Koch, Riccardo Rubbiani, Orsolya Dömötör, Eva Enyedy, Mazzarine Dotou, Fethi Bedioui, Mickaël Tharaud, Bruno Goud, Stefano Ferrari, Enzo Alessio, Gilles Gasser

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10008917.v1

Analytical Chemistry

Working Paper

Third-Generation Method for High Throughput Quantification of Trace Palladium by Color or Fluorescence

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Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10032128.v1

Catalysis

Working Paper

Heterolytic Hydrogen Activation: Understanding Support Effects in Water-Gas Shift, Hydrodeoxygenation, and CO Oxidation Catalysis

Nicholas Nelson, János Szanyi

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10032131.v1

Materials Science

Working Paper

Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

Rick W. Dorn, Matthew J. Ryan, Tae-Hoon Kim, Tian Wei Goh, Patrick M. Heintz, Lin Zhou, Wenyu Huang, Aaron Rossini

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10032170.v1

Biological and Medicinal Chemistry

Working Paper

Control of Stereoselectivity in Diverse Hapalindole Metabolites Is Mediated by Cofactor Induced Combinatorial Pairing of Stig Cyclases

Shasha Li, Sean A. Newmister, andrew n. lowell, Jiachen Zi, Callie R. Chappell, Fengan Yu, Robert M. Hohlman, Jimmy Orjala, Robert M. Williams, David H. Sherman

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10032260.v1

Catalysis

Working Paper

Electrochemical CO2 Reduction on Nanostructured Metal Electrodes: Fact or Defect?

Recep Kas, Kailun Yang, Divya Bohra, Ruud Kortlever, Thomas Burdyny, Wilson A. Smith

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10032278.v1

Theoretical and Computational Chemistry

Working Paper

GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations

Robert C. Harris, Jana Shen, Yandong Huang

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.9642071.v2

Physical Chemistry

Working Paper

Large Scale Indium Tin Oxide (ITO) One Dimensional Gratings for Ultrafast Signal Modulation in the Visible

Michele Guizzardi, Silvio Bonfadini, Liliana Moscardi, Ilka Kriegel, Francesco Scotognella, Luigino Criante

Version undefined posted 25 October 2019

Posted

Oct 25, 2019

10.26434/chemrxiv.10026932.v2

Materials Science

Working Paper

Liquid Crystal Trimers Incorporating Saturated Isosteres of Benzene and Exhibiting Modulated Nematic Phases

Adam Al-Janabi, Richard Mandle

Version undefined posted 28 October 2019

Posted

Oct 28, 2019

10.26434/chemrxiv.10033184.v1

Energy

Working Paper

Simultaneous Monitoring of Crystalline Active Materials and Resistance Evolution in Lithium-Sulfur Batteries

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Version undefined posted 28 October 2019

Posted

Oct 28, 2019

10.26434/chemrxiv.10038458.v1

Organic Chemistry

Working Paper

Synthesis of 3-Azidopropyl-Functionalized GalNAc-β-(1→4)-Gal Natural Disaccharide

Sebastien Vidal, Dominique Lafont, Shuai Wang

Version undefined posted 28 October 2019

Posted

Oct 28, 2019

10.26434/chemrxiv.10042907.v1

Biological and Medicinal Chemistry

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Small Molecule NF-kB Inhibitors as Immune Potentiators for Enhancement of Vaccine Adjuvants

Brittany Moser, Yoseline Escalante-Buendia, Rachel C. Steinhardt, Matthew Rosenberger, Britteny Cassaidy, Nihesh Naorem, Alfred C. Chon, Minh nguyen, Ngoctran Tran, Aaron Esser-Kahn

Version undefined posted 28 October 2019

Posted

Oct 28, 2019

10.26434/chemrxiv.10043138.v1

Analytical Chemistry

Working Paper

Natural Flavonoids as Superior Reagents for Separation of Clinically Important Zr Radionuclides

Kalpita Ghosh, Nabanita Naskar, Dibyasree Choudhury, Susanta Lahiri

Version undefined posted 28 October 2019

Posted

Oct 28, 2019

10.26434/chemrxiv.10043237.v1

Analytical Chemistry

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Designing Iron Oxide Nanoparticles for Image Guided Thermal Medicine Applications

Hattie Ring, Sheng Tong, Zhe Gao, Navid Manuchehrabadi, Kaiyi Jiang, Sylvie Pailloux, Mark Dresel, Valérie Pierre, Christy Haynes, Michael Garwood, Gang Bao, John Bischof

Version undefined posted 28 October 2019

Posted

Oct 28, 2019

10.26434/chemrxiv.10045850.v1

Nanoscience

Working Paper

Self-Limiting Electrospray Deposition for the Surface Modification of Additively Manufactured Parts

Dylan A. Kovacevich, Lin Lei, Daehoon Han, Christianna Kutznetsova, Howon Lee, Jonathan Singer

Version undefined posted 28 October 2019

Posted

Oct 28, 2019

10.26434/chemrxiv.10045931.v1

Catalysis

Working Paper

Iridium-Catalyzed Silylation of Five-Membered Heteroarenes: High Sterically Derived Selectivity from a Pyridyl-Imidazoline Ligand

Caleb Karmel, Camille Rubel, Elena Kharitonova, John Hartwig

Version undefined posted 28 October 2019

Posted

Oct 28, 2019

10.26434/chemrxiv.10046525.v1

Inorganic Chemistry

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Ionic Fluorogels for Remediation of Per- and Polyfluorinated Alkyl Substances from Water.

Elango Kumarasamy, Irene Manning, Leonard B. Collins, Orlando Coronell, Frank Leibfarth

Version undefined posted 28 October 2019

Posted

Oct 28, 2019

10.26434/chemrxiv.10046576.v1

Catalysis

Working Paper

Decarbonylative Olefination of Aldehydes to Alkenes

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Version undefined posted 28 October 2019

Posted

Oct 28, 2019

10.26434/chemrxiv.10046615.v1

Organic Chemistry

Working Paper

C–H Functionalization Approach for the Synthesis of Chiral C2 Symmetric 1,5-Cyclooctadienes Ligands

Bowen Zhang, Michael Hollerbach, Simon Blakey, Huw Davies

Version undefined posted 28 October 2019

Posted

Oct 28, 2019

10.26434/chemrxiv.10032209.v1

Organic Chemistry

Working Paper

Active and Unidirectional Acceleration of Biaryl Rotation by a Molecular Motor

Edgar Uhl, Peter Mayer, Henry Dube

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.10048871.v1

Analytical Chemistry

Working Paper

In-Plate Metabolomics of Single Zebrafish Embryos

Anton Ribbenstedt, Malte Posselt, Carl Brunius, Jonathan P. Benskin

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.10048550.v1

Organometallic Chemistry

Working Paper

A Bis-Monophospholyl Dysprosium Cation Showing Magnetic Hysteresis at 48 Kelvin

Peter Evans, Daniel Reta, George F. S. Whitehead, Nicholas Chilton, David Mills

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.10050128.v1

Energy

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Can Doping of Transition Metal Oxide Cathode Materials Increase Achievable Voltages with Multivalent Metals?

Daniel Koch, Sergei Manzhos

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.10050575.v1

Catalysis

Working Paper

The Evolution Pathway from Iron Compounds to Fe1(II)-N4 Sites Through Gas-Phase Iron During Pyrolysis

Jingkun Li, Li Jiao, Evan Wegener, Lynne K. LaRochelle Richard, Ershuai Liu, andrea Zitolo, Moulay-Tahar Sougrati, Sanjeev Mukerjee, Zipeng Zhao, Yu Huang, Fan Yang, Sichen Zhong, Hui Xu, A. Jeremy Kropf, Frederic Jaouen, Deborah J. Myers, Qingying Jia

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.10050515.v1

Inorganic Chemistry

Working Paper

Improved Deep-Red Phosphorescence in Cyclometalated Iridium Complexes via Ancillary Ligand Modification

Evanta Kabir, Steven Sittel, Boi-Lien Nguyen, Thomas Teets

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.10052348.v1

Biological and Medicinal Chemistry

Working Paper

Heterologous Production of Lasso Peptide Capistruin in a Burkholderia Host

Sylvia Kunakom, Alessandra Eustaquio

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.10052363.v1

Materials Science

Working Paper

Machine Learning Assisted Synthesis of Metal-Organic Nanocapsules

Yunchao xie, Chen Zhang, Xiangquan Hu, Chi Zhang, Steven P. Kelley, Jerry L. Atwood, Jian Lin

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.10052450.v1

Organic Chemistry

Working Paper

Total Synthesis and Structural Verification of Isatindigotindoline C

Juha Siitonen, Muhammed Yousufuddin, Laszlo Kurti

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.10052531.v1

Theoretical and Computational Chemistry

Working Paper

Thinking Globally, Acting Locally: On the Issue of Training Set Imbalance and the Case for Local Machine Learning Models in Chemistry

Mojtaba Haghighatlari, Ching-Yen Shih, Johannes Hachmann

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.8796947.v2

Organic Chemistry

Working Paper

Chemoenzymatic ortho-quinone methide formation

Tyler Doyon, Jonathan Perkins, Summer A. Baker Dockrey, Evan O. Romero, Kevin Skinner, Paul M. Zimmerman, Alison Narayan

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.7828769.v3

Catalysis

Working Paper

Rh(III)-Catalyzed Direct Access to 2,3-Substituted β-N-Glycosyl Indoles Through C-H Activation/annulation Coupling of β-N-Aryl Glycosides with Substituted Internal Alkynes

Samir Messaoudi, Olivier Provot, Mouad Alami, Guangkuan Zhao, Mingxiang Zhu

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.10031882.v1

Theoretical and Computational Chemistry

Working Paper

The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces

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Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.7215269.v4

Organic Chemistry

Working Paper

A Practical Iron-Based Newman-Kwart Rearrangement Under Oxidative Conditions

Thibault Gendron, Raul Pereira, Hafsa Yusuf Abdi, Timothy Witney, Erik Arstad

Version undefined posted 29 October 2019

Posted

Oct 29, 2019

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Catalysis

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Facile Electron Transfer to CO2 during Adsorption at the Metal | Solution Interface

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Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.8187629.v2

Nanoscience

Working Paper

Chiral-Induced Spin Selectivity: A Symmetry Analysis of Electronic Transmission

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Version undefined posted 29 October 2019

Posted

Oct 29, 2019

10.26434/chemrxiv.8325248.v2

Theoretical and Computational Chemistry

Working Paper

Optimizing Electrostatic Similarity for Virtual Screening: A New Methodology

Savíns Puertas Martín, Juana Lopez Redondo, Horacio Pérez-Sánchez, Pilar Martínez Ortigosa

Version undefined posted 30 October 2019

Posted

Oct 30, 2019

10.26434/chemrxiv.10044272.v1

Organic Chemistry

Working Paper

Dynamic Effects May Affect Hammett Linear Free Energy Relationship

Xinyu Xu, Zongchang Han

Version undefined posted 30 October 2019

Posted

Oct 30, 2019

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Analytical Chemistry

Working Paper

Kinobead/LC-MS Phosphokinome Profiling Enables Rapid Analyses of Kinase-Dependent Cell Signaling Networks

Martin Golkowski, Venkata Narayana Vidadala, Ho-Tak Lau, Anna Shoemaker, Masami Shimizu-Albergine, Joseph A. Beavo, Dustin J. Maly, Shao-En Ong

Version undefined posted 30 October 2019

Posted

Oct 30, 2019

10.26434/chemrxiv.10055429.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Simulation of Light Propagation in Photochemical Fixed-Bed Reactors Using a BRDF-Based Model

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Version undefined posted 30 October 2019

Posted

Oct 30, 2019

10.26434/chemrxiv.10055555.v1

Organometallic Chemistry

Working Paper

Ligand Redox Non-Innocence in [Coᴵᴵᴵ(TAML)]0/‒ Complexes Affects Nitrene Formation

Nicolaas P. van Leest, Martijn A. Tepaske, Jean-Pierre H. Oudsen, Bas Venderbosch, Niels R. Rietdijk, Maxime A. Siegler, Moniek Tromp, Jarl Ivar van der Vlugt, Bas de Bruin

Version undefined posted 30 October 2019

Posted

Oct 30, 2019

10.26434/chemrxiv.10059809.v1

Theoretical and Computational Chemistry

Working Paper

Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

Attila Tajti, Levente Tulipan, Péter Szalay

Version undefined posted 30 October 2019

Posted

Oct 30, 2019

10.26434/chemrxiv.10059974.v1

Theoretical and Computational Chemistry

Working Paper

Reimagining Third Phase Formation as the Miscibility Gap of a Molecular Solution

Michael Servis, David T. Wu, Jenife Shafer, Aurora Clark

Version undefined posted 30 October 2019

Posted

Oct 30, 2019

10.26434/chemrxiv.10060253.v1

Theoretical and Computational Chemistry

Working Paper

The Role of Surfactant Force Field on the Properties of Liquid/Liquid Interfaces

Michael Servis, Alex McCue, Amanda Casella, Aurora Clark

Version undefined posted 30 October 2019

Posted

Oct 30, 2019

10.26434/chemrxiv.10060262.v1

Biological and Medicinal Chemistry

Working Paper

Clickable Galactose Analogs for Imaging Glycans in Developing Zebrafish

Jessica Daughtry, Wendy Cao, Johnny Ye, Jeremy Baskin

Version undefined posted 31 October 2019

Posted

Oct 31, 2019

10.26434/chemrxiv.10083383.v1

Biological and Medicinal Chemistry

Working Paper

Discovery of a Potent and Selective Covalent Inhibitor and Activity-Based Probe for the Deubiquitylating Enzyme UCHL1, with Anti-Fibrotic Activity

Nattawadee Panyain, Aurélien Godinat, Thomas Lanyon-Hogg, Sofía Lachiondo-Ortega, Edward J. Will, Christelle Soudy, Katie Mason, Sarah Elkhalifa, Lisa M. Smith, Jeanine A. Harrigan, Edward Tate

Version undefined posted 31 October 2019

Posted

Oct 31, 2019

10.26434/chemrxiv.10058429.v1

Materials Science

Working Paper

In Vitro Blood-Brain-Barrier Permeability and Cytotoxicity of Atorvastatin-Loaded Nanoformulation Against Glioblastoma in 2D and 3D Models

Michael M Lübtow, Sabrina Oertner, Sabina Quader, Elisabeth Jeanclos, Alevtina Cubukova, Marion Krafft, Clemens Schulte, Laura Meier, Maximilian Rist, Oltea Sampetrean, Hiroaki Kinoh, Antje Gohla, Kazunori Kataoka, Antje Appelt-Menzel, Robert Luxenhofer

Version undefined posted 31 October 2019

Posted

Oct 31, 2019

10.26434/chemrxiv.10067993.v1

Chemical Education

Working Paper

A Chemistry Based Service-Learning Course in New Orleans: Increasing Student Interest and Self-Efficacy in STEM

Ryan Vik, Emily Schmidt, Cooper Battle, Janarthanan Jayawickramarajah

Version undefined posted 31 October 2019

Posted

Oct 31, 2019

10.26434/chemrxiv.10062014.v1

Biological and Medicinal Chemistry

Working Paper

Discovery and Optimization of Novel Pyridines as Highly Potent and Selective Glycogen Synthase Kinase 3 Inhibitors

Savithri Ramurthy, Keith B. Pfister, Rustum S. Boyce, Sean P. Brown, Abran Q. Costales, Manoj Desai, Eric Fang, Barry H. Levine, Simon C. Ng, John M. Nuss, David B. Ring, Cynthia M. Shafer, Wei Shu, Sharada Subramanian, Allan S. Wagman, Haixia Wang, Dirksen Bussiere

Version undefined posted 31 October 2019

Posted

Oct 31, 2019

10.26434/chemrxiv.10070258.v1

Organic Chemistry

Working Paper

A Site-Selective Amination Catalyst Discriminates Between Nearly Identical C-H Bonds of Unsymmetrical Disubstituted Alkenes

Tomislav Rovis, Honghui Lei

Version undefined posted 31 October 2019

Posted

Oct 31, 2019

10.26434/chemrxiv.10072460.v1

Catalysis

Working Paper

High-Performance Iron-Based ORR Catalysts Synthesized via Chemical Vapor Deposition

Li Jiao, Jingkun Li, Lynne K. LaRochelle Richard, Thomas Stracensky, Ershuai Liu, Qiang Sun, Moulay-Tahar Sougrati, Zipeng Zhao, Fan Yang, Sichen Zhong, Hui Xu, Sanjeev Mukerjee, Yu Huang, Deborah J. Myers, Frédéric Jaouen, Qingying Jia

Version undefined posted 31 October 2019

Posted

Oct 31, 2019

10.26434/chemrxiv.10072475.v1

Organic Chemistry

Working Paper

Iodane-Guided C-H Cleavage to Synthesize Densely Functionalized Arenes

Aleksandra Nilova, Paul A. Sibbald, Edward. J. Valente, Gisela Gonzalez-Monteil, H. Camille Richardson, Kevin S. Brown, Paul Cheong, David Stuart

Version undefined posted 31 October 2019

Posted

Oct 31, 2019

10.26434/chemrxiv.10072973.v1

Theoretical and Computational Chemistry

Working Paper

Force Field Partial Charges with Restrained Electrostatic Potential 2 (RESP2)

Michael Schauperl, Paul Nerenberg, Hyesu Jang, Lee-Ping Wang, Christopher I. Bayly, David Mobley, Michael Gilson

Version undefined posted 31 October 2019

Posted

Oct 31, 2019

10.26434/chemrxiv.10072799.v1

Physical Chemistry

Working Paper

Thermal Decomposition of the HXeCl···H2O Complex in Solid Xenon: Experimental Characterization of the Two-body Decomposition Channel

Masashi Tsuge, Markku Räsänen, Leonid Khriachtchev

Version undefined posted 31 October 2019

Posted

Oct 31, 2019

10.26434/chemrxiv.10075409.v1

Inorganic Chemistry

Working Paper

Unusual Structures, Phase Behavior, and Fluorescent Properties of 3-phenyl-1-(pyridin-2-yl)-1H-pyrazol-5-amine and Its’ ZnCl2 Complex

Lana K. Hiscock, Delara Joekar, Zachary W. Schroeder, Victoria Jarvis, Kenneth E. Maly, Louise Dawe

Version undefined posted 31 October 2019

Posted

Oct 31, 2019

10.26434/chemrxiv.10078943.v1

Inorganic Chemistry

Working Paper

Sterol Uptake by an Alkali-Beta-Cyclodextrin Metal-Organic Framework

Barry Blight, Towseef I Ahmad, Helena J. Shepherd, Christopher S. Jennings, Livia I Ferland, Simon J Teat, Jeremy S. Rossman

Version undefined posted 31 October 2019

Posted

Oct 31, 2019

10.26434/chemrxiv.10073072.v1

Archive October 2019

Let’s Uncomplicate: Mg Complexes in Mg3Sb2

Ag- and Cu-Promoted Mesoporous Ta-SiO2 Catalysts Prepared by Non-Hydrolytic Sol-Gel for the Conversion of Ethanol to Butadiene

Exhaustive Reduction of Esters Enabled by Nickel Catalysis

Asymptotic Behavior of the Exchange-Correlation Energy Density and the Kohn-Sham Potential in Density Functional Theory: Exact Results and Strategy for Approximations

PEPPI-MS: Strategies to Enhance the Extraction of Electrophoretically Separated Proteins from Polyacrylamide Gels and Their Application to Top-Down/native Mass Spectrometry

Utilizing Copper-Mediated Deprotection of Selenazolidine for Cyclic Peptides Synthesis

Short Syntheses of 1-Substituted Dibenzothiophenes and 3-Substituted Naphthothiophenes

Triple Self-Sorting in Constitutional Dynamic Networks: Parallel Generation of Cu(I), Fe(II) and Zn(II) Imine-Based Metal Complexes

Simultaneous Generation of a [2×2] Grid-like Complex and a Linear Double Helicate: A Three-Level Self-Sorting Process

Highly Selective, Amine-Derived Cannabinoid Receptor 2 Probes

A Minimalistic Hydrolase Based on Co-Assembled Cyclic Dipeptides

Insight into the Mechanisms Driving the Self-Assembly of Functional Interfaces: Moving from Lipids to Charged Amphiphilic Oligomers

Cycloparaphenylene-Norbornene Monomers Afford Access to Carbon Nanohoop-Based Polymers

Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

Extracellular Electron Transfer Mediated by a Cytocompatible Redox Polymer Lengthens the Circadian Period of Mammalian Cells

Sulfur- and Nitrogen-Containing Porous Donor-Acceptor Polymers as Real-Time Optical and Chemical Sensors

SAMPL6 Octanol-Water Partition Coefficients from Alchemical Free Energy Calculations with MBIS Atomic Charges

High Performance Molecular Imaging with MALDI Trapped Ion Mobility Time-of-Flight (timsTOF) Mass Spectrometry

Sequence specificity despite intrinsic disorder: how a disease-associated Val/Met polymorphism rearranges tertiary interactions in a long disordered protein

Changing the Static and Dynamic Lattice Effects for the Improvement of the Ionic Transport Properties Within the Argyrodite Li6PS5-xSexI

Tautomeric Equilibrium Revisited: proton-tautomerism in solvent and the fundamentals of molecular stability prediction.

Geometric and Energetic Data from Ab Initio Calculations of Haloethene, Haloimine, Halomethylphosphine, Haloiminophosphine, Halodiazene, Halodiphosphene and Halocyclopropane

Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

Reductive Cleavage of Secondary Sulfonamides: Converting Terminal Functional Groups into Versatile Synthetic Handles

Synthesis and Evaluation of Cyclic Sulfite Diesters as Sulfur Dioxide (SO2) Donors

Rapid Lipolytic Oscillations in Ex-Vivo Adipose Tissue Explants Revealed Through Microfluidic Droplet Sampling at High Temporal Resolution

Non-Faradaic Current Suppression in DNA Based Electrochemical Assays with a Differential Potentiostat

The Potential Economic Feasibility of Direct Electrochemical Nitrogen Reduction as a Route to Ammonia

Polymer-Solvent Phase Separation and Criticality in the Formation of Porous Polymeric Solids: A Modeling Study

Direct Measurement of Charge Reversal on Lipid Bilayers using Heterodyne-Detected Second Harmonic Generation Spectroscopy

Catalytic activation of ethylene C-H bonds on uniform d8 Ir(I) and Ni(II) cations in zeolites: toward molecular level understanding of ethylene polymerization on heterogeneous catalysts

Stabilization of Super Electrophilic Pd+2 Cations in Small-Pore SSZ-13 Zeolite

Synthesis, Characterization of Immobilized Thiosalicylic-Mercaptoethanol Bi-Ligand System and its Application in Detoxification of Chromium III and Iron III ions from Tannery Wastewater

Concise Synthesis and Antimicrobial Evaluation of the Guanidinium Alkaloid Batzelladine D

3D Texturing of the Water–Air Interface by Biomimetic Self-Assembly

Photochemically Activated Thiol-Michael Reactions via a Photolatent N-Heterocyclic Carbene

Gas-Phase Bioproduction of a High-Value-Added Monoterpenoid (E)-Geranic Acid by Metabolically Engineered Acinetobacter Sp. Tol 5

Synthesis and Styrene Copolymerization of Novel Halogen, Alkoxy, and Alkyl Ring-Disubstituted Isopropyl 2-Cyano-3-Phenyl-2-Propenoates

Polymerization-Induced Emission

Primary Alcohols via Nickel Pentacarboxycyclopentadienyl Diamide–Catalyzed Hydrosilylation of Terminal Epoxides

Importance of Model Size in Quantum Mechanical Studies of DNA Intercalation

Visualizing Chemical Dynamics in an Ionic Liquid Microdroplet using Ultrafast 2D IR Microscopy

How DNA Base Pairs Escape From the Excited-State: Antiaromaticity Relief in the Picoseconds

A Long π-Conjugated Poly-para-Phenylene-Based Polymeric Segment of Single-Walled Carbon Nanotubes

Kinetic Isotope Effect on Electron Transfer Rates Across Self-Assembled Monolayers: A Case for Quantum Effects

The Lazy Life of Lipid-Linked Oligosaccharides in All Life Domains

Divalent Cobalt and Copper Coordination Complexes of κ2-N, O-Derivatives of (Z)-1-R-2-(2’-oxazolin-2’-yl)-eth-1-en-1-ates: Structure and Reactivity Patterns

A Solvent Free Synthetic Route for Cerium(IV) Metal-Organic Frame-works with UiO-66 Architecture and Their Photocatalytic Application

Reductive Electrophotocatalysis: Merging Electricity and Light to Achieve Extreme Reduction Potentials

Defect Chemistry of Disordered Solid-State Electrolyte Li10GeP2S12

Transient Supramolecular Assembly by Programmable pH Cycles

Use of compound specific δ¹³C stable isotope analysis for intact triacylglycerides using high temperature gas chromatography up to 430°C

Modelling the Hydrolysis of Iron-Sulfur Clusters

Diastereo- and Enantioselective CuH-Catalyzed Hydroamination of Strained Trisubstituted Alkenes

Towards Efficient Generation, Correction and Properties Control of Unique Drug-like Structures

A Novel Aza-Nazarov Cyclization of Quinazolinonyl Enones: A Facile Access to CRing Substituted Vasicinones and Luotonins

Tyrosinase-Mediated Oxidative Coupling of Tyrosine Tags on Peptides and Proteins

Sensitive Mechanocontrolled Luminescence in Cross-Linked Polymer Films

Molecular Origin of Positive and Negative Electromechanical Response in Hydrogen-Bonded Systems

Structure-Based Design of Nucleoside-Derived Analogues as Sulfotransferase Inhibitors

Stereospecific Synthesis and Photophysical Properties of Propeller-Shaped C90H48 PAH

Electrochemical Synthesis of Sulfinic Esters from Alcohols and Thiophenols

Interlayer Engineering of Flexible and Large Area Red Organic Light Emitting Diodes Based on a N-Annulated Perylene Diimide Dimer

N-Heterocyclic Carbene-Catalyzed Synthesis of Ynones via C–H Alkynylation of Aldehydes with Alkynyliodonium Salts

Probing the Versatility of Shape-Persistent Tetraphenylmethane Dendrimers by Modification of the Skeleton

Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms

Fc-Binding Antibody-Recruiting Molecules for Cancer Therapy: Exploiting Endogenous IgG Without antigen–Fab Interactions

(4+3)-Cycloaddition of Donor-Acceptor Cyclopropanes with Thiochalcones: A Diastereoselective Access to Tetrahydrothiepines

Method for Absolute Quantification of Short Chain Fatty Acids via Reverse Phase Chromatography Mass Spectrometry

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

Elucidating the Molecular Basis of Avibactam Mediated Inhibition of Class A β-Lactamases

Total Synthesis of (S,S)-Tetramethylmagnolamine via Aerobic Desymmetrization

Shape-Controlled, Single-Crystal Gold Surface Nanostructures

Deep Generative Model for Sparse Graphs using Text-Based Learning with Augmentation in Generative Examination Networks

Accurate Electromechanical Characterization of Soft Molecular Monolayers using Piezo Force Microscopy

Two Are Better than One: A Design Principle for Ultralong Persistent Luminescence of Pure Organics

Photophysical Investigation of 8-amino 2-Naphthol in Different Micellar Environment

Metal-Free Click Synthesis of Functional 1-Substituted-1,2,3-Triazoles

Clustering-Triggered Efficient Room Temperature Phosphorescence from Nonconventional Luminophores