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Category: Physical Chemistry
,
Working Paper
, Title:

Analytic First-Order Derivatives of Partially Contracted N-Electron Valence State Second-Order Perturbation Theory (PC-NEVPT2)

, Authors: Yoshio Nishimoto
Version undefined posted 01 August 2019
Posted
Aug 01, 2019
10.26434/chemrxiv.8298776.v2
 
Category: Materials Science
,
Working Paper
, Title:

Robust Photopatterning of Gold-Thiol Self-Assembled Monolayers

, Authors: Nathaniel Miller, Geoffrey Hutchison
Version undefined posted 01 August 2019
Posted
Aug 01, 2019
10.26434/chemrxiv.9201983.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

, Authors: Floriane Montanari, Lara Kuhnke, Antonius ter Laak, Djork-Arné Clevert
Version undefined posted 02 August 2019
Posted
Aug 02, 2019
10.26434/chemrxiv.9205853.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Modeling the Electrical Double Layer to Understand the Reaction Environment in a CO2 Electrocatalytic System

, Authors: Divya Bohra, Jehanzeb Chaudhry, Thomas Burdyny, Evgeny Pidko, wilson smith
Version undefined posted 02 August 2019
Posted
Aug 02, 2019
10.26434/chemrxiv.9206075.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

BrtB Is a Novel O-Alkylating Enzyme That Generates Fatty Acid-Bartoloside Esters

, Authors: João P. A. Reis, Sandra A. C. Figueiredo, Pedro Leao
Version undefined posted 02 August 2019
Posted
Aug 02, 2019
10.26434/chemrxiv.9205997.v1
 
Category: Energy
,
Working Paper
, Title:

Highly Tunable Molecularly Doped Flexible Poly(dimethylsiloxane) Foam Piezoelectric Energy Harvesters

, Authors: Christopher Petroff, Thomas Bina, Geoffrey Hutchison
Version undefined posted 02 August 2019
Posted
Aug 02, 2019
10.26434/chemrxiv.7562456.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Reactivity Relationships on Substrates and Inhibitors of the Lysine Deacylase Sirtuin 2 from Schistosoma Mansoni (SmSirt2)

, Authors: Daria Monaldi, Dante Rotili, Julien Lancelot, Martin Marek, Nathalie Wössner, Alessia Lucidi, Daniela Tomaselli, Elizabeth Ramos-Morales, Christophe Romier, Raymond J. Pierce, Antonello Mai, Manfred Jung
Version undefined posted 02 August 2019
Posted
Aug 02, 2019
10.26434/chemrxiv.7957544.v2
 
Category: Catalysis
,
Working Paper
, Title:

One-Dimensional TiO2@GaON Core-Shell Nanowires with Controlled Shell Thickness from Atomic Layer Deposition for Stable and Efficient Photoelectrochemical Water Splitting

, Authors: Jiajia Tao, Hong-Ping Ma, Kaiping Yuan, Yang Gu, Jianwei Lian, Xiao-Xi Li, Wei Huang, Michael Nolan, hongliang lu, david wei zhang
Version undefined posted 02 August 2019
Posted
Aug 02, 2019
10.26434/chemrxiv.9199796.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structural Evidence of Photoisomerization Pathways in Fluorescent Proteins

, Authors: Jeffrey Chang, Matthew Romei, Steven Boxer
Version undefined posted 02 August 2019
Posted
Aug 02, 2019
10.26434/chemrxiv.9209450.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation​

, Authors: Lucian Chan, Geoffrey Hutchison, Garrett Morris
Version undefined posted 02 August 2019
Posted
Aug 02, 2019
10.26434/chemrxiv.9209213.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

1,1’-Biaceanthrylene and 2,2'-Biaceanthrylene: Models for Linking Larger Polycyclic Aromatic Hydrocarbons via Five-Membered Rings

, Authors: Yachu Du, Kyle Plunkett
Version undefined posted 02 August 2019
Posted
Aug 02, 2019
10.26434/chemrxiv.9209546.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

, Authors: Asmus Ougaard Dohn, Elvar Jónsson, Hannes Jonsson
Version undefined posted 05 August 2019
Posted
Aug 05, 2019
10.26434/chemrxiv.9224483.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Concise Synthesis of Complex Taxane Diterpene Canataxpropellane by Photochemical Dearomatization

, Authors: Fabian Schneider, Konstantin Samarin, Simone Zanella, Tanja Gaich
Version undefined posted 05 August 2019
Posted
Aug 05, 2019
10.26434/chemrxiv.9229217.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ammonia Capture within Isoreticular Metal-Organic Frameworks with Rod Secondary Building Units

, Authors: Shinya Moribe, Zhijie Chen, Selim Alayoglu, Zoha H. Syed, Timur Islamoglu, Omar K. Farha
Version undefined posted 05 August 2019
Posted
Aug 05, 2019
10.26434/chemrxiv.9234971.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development of Predictive Models for Identifying Potential S100A9 Inhibitors Based on Machine Learning Methods

, Authors: Jihyeun Lee, Surendra Kumar, Sang-Yoon Lee, Sung Jean Park, Mi-hyun Kim
Version undefined posted 05 August 2019
Posted
Aug 05, 2019
10.26434/chemrxiv.9211439.v1
 
Category: Materials Science
,
Working Paper
, Title:

Nanoribbons with Non-Alternant Topology from Fusion of Polyazulene: Carbon Allotropes Beyond Graphene

, Authors: Qitang Fan, Daniel Martin-Jimenez, Daniel Ebeling, Claudio K. Krug, Lea Brechmann, Corinna Kohlmeyer, Gerhard Hilt, Wolfgang Hieringer, André Schirmeisen, Michael Gottfried
Version undefined posted 05 August 2019
Posted
Aug 05, 2019
10.26434/chemrxiv.9247694.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamics Simulations, Binding Free Energy Calculations and Mutagenesis

, Authors: Panagiotis Lagarias, Kerry Barkan, Eva Tzortzini, Eleni Vrontaki, Margarita Stampelou, Graham Ladds, Antonios Kolocouris
Version undefined posted 05 August 2019
Posted
Aug 05, 2019
10.26434/chemrxiv.9248918.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

, Authors: Elvar Jónsson, Asmus Ougaard Dohn, Hannes Jonsson
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9206417.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles

, Authors: Adam Symington, Marco Molinari, Samuel Moxon, Joseph Flitcroft, Dean Sayle, Stephen Charles Parker
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9247709.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis and Structural Revision of a Harziane Diterpenoid

, Authors: Moritz Honig, Erick Carreira
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9250340.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Sterically Controlled Late-Stage C–H Alkynylation of Arenes

, Authors: Arup Mondal, Hao Chen, Lea Flämig, Philipp Wedi, Manuel van Gemmeren
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9250706.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A Commercially Available Ruthenium Compound for Catalytic Hydrophosphination

, Authors: Michael P. Cibuzar, Steven G. Dannenberg, Rory Waterman
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9252680.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Learning from the Density to Correct Total Energy and Forces in First Principle Simulations

, Authors: Sebastian Dick, Marivi Fernandez-Serra
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9252305.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A 9-Connected Zirconium-Based Metal-Organic Framework for Ammonia Capture

, Authors: Yongwei Chen, Xuan Zhang, Kaikai Ma, Zhijie Chen, Xingjie Wang, Julia Knapp, Selim Alayoglu, Fenfen Wang, Qibin Xia, Zhong Li, Timur Islamoglu, Omar Farha
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9252692.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Oxidative Coupling of Aryl Boronic Acids with Aryl- and Alkylamines via Cooperative Photoredox and Copper Catalysis

, Authors: Jennifer Marshall, Juliana O'Brien, Andrew Wommack
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9252971.v1
 
Category: Catalysis
,
Working Paper
, Title:

Mechanistic Insight into High Yield Electrochemical Nitrogen Reduction to Ammonia using Lithium Ions

, Authors: Anku Guha, Sreekanth Narayanru, Nisheal M. Kaley, D. Krishna Rao, Jagannath Mondal, Tharangattu Narayanan
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9255089.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Influence of the Para-Substituent in Lanthanoid Complexes of Bistetrazole Substituted Calix[4]arenes

, Authors: Rene Z.H. Phe, Brian Skelton, Massimiliano Massi, Mark Ogden
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9255209.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Copper–oxygen Dynamics in Tyrosinase

, Authors: Nobutaka Fujieda, Sachiko Yanagisawa, Minoru Kubo, Genji Kurisu, Shinobu Itoh
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9255251.v1
 
Category: Catalysis
,
Working Paper
, Title:

Design of Cost-Efficient and Photocatalytically Active Zn-Based MOFs Decorated with Cu2O Nanoparticles for CO2 Methanation

, Authors: María Cabrero-Antonino, Sonia Remiro-Buenamañana, Manuel Souto, Antonio A. García- Valdivia, Duane Choquesillo-Lazarte, Sergio Navalón, Antonio Rodriguez-Diéguez, Guillermo Minguez Espallargas, Hemenegildo García
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9255611.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Isoquinoline-Based Biaryls as a Robust Scaffold for Microtubule Inhibitors

, Authors: Yvonne Kraus, Carina Glas, Benedikt Melzer, Li Gao, Constanze Heise, Monique Preusse, Julia Ahlfeld, Franz Bracher, Oliver Thorn-Seshold
Version undefined posted 06 August 2019
Posted
Aug 06, 2019
10.26434/chemrxiv.9255629.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unexpected Formation of Hexasubstituted Arenes Through a Twofold Palladium-Mediated Ligand Arylation

, Authors: Corin Wagen, Bryan T. Ingoglia, Stephen L. Buchwald
Version undefined posted 07 August 2019
Posted
Aug 07, 2019
10.26434/chemrxiv.9273059.v1
 
Category: Catalysis
,
Working Paper
, Title:

Characterization of a Reactive Rh2 Nitrenoid by Crystalline Matrix Isolation

, Authors: Anuvab Das, Yu-Sheng Chen, Joseph Reibenspies, David Powers
Version undefined posted 07 August 2019
Posted
Aug 07, 2019
10.26434/chemrxiv.9273395.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of (–)-Picrotoxinin

, Authors: Steven W. M. Crossley, Guanghu Tong, Michael J. Lambrecht, Hannah E. Burdge, Ryan Shenvi
Version undefined posted 07 August 2019
Posted
Aug 07, 2019
10.26434/chemrxiv.9275318.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Manganese-Catalyzed Electrochemical Deconstructive Chlorination of Cycloalkanols via Alkoxy Radicals

, Authors: Benjamin D. W. Allen, Mishra Deepak Hareram, Alex C. Seastram, Tom McBride, Thomas Wirth, Duncan L. Browne, Louis C. Morrill
Version undefined posted 07 August 2019
Posted
Aug 07, 2019
10.26434/chemrxiv.9275441.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Reaction Kinetic Model for Vacuum-Field Catalysis Based on Vibrational Light-Matter Coupling

, Authors: Hidefumi Hiura, Atef Shalabney
Version undefined posted 07 August 2019
Posted
Aug 07, 2019
10.26434/chemrxiv.9275777.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Functionalization of Peptide-coated Platinum Nanoparticles for Various Biological Applications

, Authors: Michal Shoshan, Mao Li, Thomas Vonderach, Helma Wennemers
Version undefined posted 07 August 2019
Posted
Aug 07, 2019
10.26434/chemrxiv.9170798.v2
 
Category: Materials Science
,
Working Paper
, Title:

Adhesion-Peptide Conjugates of Thermo-Responsive Polymers Co-Electrospun into Fibrous Scaffolds Enable Growth and Enzyme-Free Recovery of Quiescent Human Corneal Stromal Cells (hCSCs)

, Authors: Floor Ruiter, Laura E. Sidney, Kristi L. Kiick, Joel I. Segal, cameron alexander, Felicity R. A. J. Rose
Version undefined posted 08 August 2019
Posted
Aug 08, 2019
10.26434/chemrxiv.9307844.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Marcus-Hush Theory Revealed by Electron Tunneling Through Hexagonal Boron Nitride

, Authors: Matěj Velický, Sheng Hu, Colin R. Woods, Peter S. Toth, Viktor Zólyomi, Andre K. Geim, Hector Abruna, Kostya S. Novoselov, Robert A. W. Dryfe
Version undefined posted 08 August 2019
Posted
Aug 08, 2019
10.26434/chemrxiv.9275135.v1
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of 2H-Chromenes via Hydrazine-Catalyzed Ring-Closing Carbonyl-Olefin Metathesis

, Authors: Yunfei Zhang, Janis Jermaks, Samantha N. Macmillan, Tristan Lambert
Version undefined posted 08 August 2019
Posted
Aug 08, 2019
10.26434/chemrxiv.9328382.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Reproducible Molecular Networking Of Untargeted Mass Spectrometry Data Using GNPS.

, Authors: Allegra T. Aron, Emily Gentry, Kerry L. McPhail, Louis Felix Nothias, Mélissa Nothias-Esposito, Amina Bouslimani, Daniel Petras, Julia M. Gauglitz, Nicole Sikora, Fernando Vargas, Justin J. J. van der Hooft, Madeleine Ernst, Kyo Bin Kang, Christine M. Aceves, Andrés Mauricio Caraballo-Rodríguez, Irina Koester, Kelly C. Weldon, Samuel BERTRAND, Catherine Roullier, Kunyang Sun, Richard M. Tehan, Cristopher A. Boya, Christian Martin H., Marcelino Gutiérrez, Aldo Moreno Ulloa, Javier Andres Tejeda Mora, Randy Mojica-Flores, Johant Lakey-Beitia, Victor Vásquez-Chaves, Angela I. Calderón, Nicole Tayler, Robert A. Keyzers, Fidele Tugizimana, Nombuso Ndlovu, Alexander A. Aksenov, Alan K. Jarmusch, Robin Schmid, Andrew W. Truman, Nuno Bandeira, Mingxun Wang, Pieter Dorrestein
Version undefined posted 08 August 2019
Posted
Aug 08, 2019
10.26434/chemrxiv.9333212.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Strained, Radially π-Conjugated Porphyrinylene Nanohoops

, Authors: Youzhi Xu, Sebastian Gsänger, Martin B. Minameyer, Inhar Imaz, Daniel Maspoch, Oleksandr Shyshov, Fabian Schwer, Xavi Ribas, Thomas Drewello, Bernd Meyer, Max von Delius
Version undefined posted 08 August 2019
Posted
Aug 08, 2019
10.26434/chemrxiv.9365870.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Macrocycles of Higher ortho-Phenylenes: Assembly and Folding

, Authors: Zacharias Kinney, Viraj Kirinda, Scott Hartley
Version undefined posted 08 August 2019
Posted
Aug 08, 2019
10.26434/chemrxiv.8085143.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Inverted Singlet-Triplet Gaps and Their Relevance to Organic Light-Emitting Diodes

, Authors: Piotr de Silva
Version undefined posted 09 August 2019
Posted
Aug 09, 2019
10.26434/chemrxiv.9199889.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interactions of Different Janus Particles with Passive Tracers

, Authors: Purnesh Chattopadhyay, Juliane Simmchen
Version undefined posted 09 August 2019
Posted
Aug 09, 2019
10.26434/chemrxiv.9391925.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Beta-Amino Phosphine Mn Catalysts for 1,4-Transfer Hydrogenation of Chalcones and Allylic Alcohol Isomerization

, Authors: Vipulan Vigneswaran, David Lacy
Version undefined posted 09 August 2019
Posted
Aug 09, 2019
10.26434/chemrxiv.9396266.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Can Machine Learning Find Extraordinary Materials?

, Authors: Steven Kauwe, Jake Graser, Ryan Murdock, Taylor Sparks
Version undefined posted 09 August 2019
Posted
Aug 09, 2019
10.26434/chemrxiv.9396623.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Carbocations as Secondary Coordination Sphere Z-Type Ligands – Anion-Induced Au(I)/Au(III) Oxidation and Impact on Reactivity

, Authors: Lewis Wilkins, Francois Gabbai
Version undefined posted 09 August 2019
Posted
Aug 09, 2019
10.26434/chemrxiv.9404945.v1
 
Category: Materials Science
,
Working Paper
, Title:

Tetrabenzo[5.7]Fulvalene: A Forgotten Aggregation Induced-Emission Luminogen

, Authors: Reece Crocker, Bolong Zhang, Domenic Pace, Wallace W. H. Wong, Thanh Vinh Nguyen
Version undefined posted 09 August 2019
Posted
Aug 09, 2019
10.26434/chemrxiv.9413213.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ligand Assisted Volatilization and Thermal Stability of [(t-BuN=)2MoCl2]2

, Authors: Michael Land, Katherine Roberston, Sean Barry
Version undefined posted 09 August 2019
Posted
Aug 09, 2019
10.26434/chemrxiv.9413573.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Biaxial Strain Tuning of Interlayer Excitons in Bilayer MoS2

, Authors: Felix Carrascoso, Der-Yuh Lin, Riccardo Frisenda, Andres Castellanos-Gomez
Version undefined posted 09 August 2019
Posted
Aug 09, 2019
10.26434/chemrxiv.9423011.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deeper Insight into the Protease-Mediated Formation of Pyronin Dyes and Possible Implications in the Design of Fluorogenic Probes for Bioimaging and Theranostic Prodrugs

, Authors: Kévin RENAULT, Sylvain DEBIEU, Jean-Alexandre RICHARD, Anthony ROMIEU
Version undefined posted 12 August 2019
Posted
Aug 12, 2019
10.26434/chemrxiv.9445202.v1
 
Category: Catalysis
,
Working Paper
, Title:

Investigation of Amorphous Mixed-Metal (Oxy)Fluorides as a New Class of Water Oxidation Electrocatalysts

, Authors: Kévin Lemoine, Jérôme Lhoste, Annie Hémon-Ribaud, Nina Heidary, Vincent Maisonneuve, Amandine Guiet, Nikolay Kornienko
Version undefined posted 12 August 2019
Posted
Aug 12, 2019
10.26434/chemrxiv.9456158.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DFT Performance in the IQA Energy Partition of Small Water Clusters

, Authors: Fernando Jiménez-Grávalos, José Luis Casals-Sainz, Evelio Francisco, Tomás Rocha-Rinza, Angel Martín Pendás, Jose Manuel Guevara-Vela
Version undefined posted 12 August 2019
Posted
Aug 12, 2019
10.26434/chemrxiv.9461432.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Strongly Coupled Redox-Linked Conformational Switching at the Active Site of the Non-Heme Iron-Dependent Dioxygenase, TauD

, Authors: Christopher John, Greg M. Swain, Robert P. Hausinger, Denis A. Proshlyakov
Version undefined posted 12 August 2019
Posted
Aug 12, 2019
10.26434/chemrxiv.9461462.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires

, Authors: Bella Grigorenko, Igor Polyakov, Alexander Nemukhin
Version undefined posted 12 August 2019
Posted
Aug 12, 2019
10.26434/chemrxiv.9209180.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Evaluation of the Sigma Donating and Pi Accepting Properties of N-Heterocyclic Boryl Anions

, Authors: Lorenzo Romeo, Aishvaradeep Kaur, David Wilson, Caleb D. Martin, Jason Dutton
Version undefined posted 12 August 2019
Posted
Aug 12, 2019
10.26434/chemrxiv.9505256.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Piecewise 3D Printing of Crystallographic Data for Post-Printing Construction

, Authors: Matthew Brown, David Hartling, Hamel N. Tailor, Ken Van Wieren, Gary Houghton, Ian McGregor, Callum D Hansen, Nabyl Merbouh
Version undefined posted 12 August 2019
Posted
Aug 12, 2019
10.26434/chemrxiv.8233475.v7
 
Category: Nanoscience
,
Working Paper
, Title:

Symmetry Breakdown in Franckeite: Spontaneous Strain, Rippling and Interlayer Moiré

, Authors: Riccardo Frisenda, Gabriel Sanchez-Santolino, Nikos Papadopoulos, Joanna Urban, Michal Baranowski, Alessandro Surrente, Duncan K. Maude, Mar Garcia-Hernandez, Herre S.J. van der Zant, Paulina Plochocka, Pablo San-Jose, Andres Castellanos-Gomez
Version undefined posted 13 August 2019
Posted
Aug 13, 2019
10.26434/chemrxiv.9491261.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Probing Protein Shelf Lives from Inverse Mean First Passage Times

, Authors: Vishal Singh, Parbati Biswas
Version undefined posted 13 August 2019
Posted
Aug 13, 2019
10.26434/chemrxiv.9529163.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Discovery of Highly Polymorphic Organic Materials: A New Machine Learning Approach

, Authors: Zied Hosni, Annalisa Riccardi, Stephanie Yerdelen, Alan R. G. Martin, Deborah Bowering, Alastair Florence
Version undefined posted 13 August 2019
Posted
Aug 13, 2019
10.26434/chemrxiv.9524219.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Predicting Macrocyclic Molecular Recognition with Machine Learning

, Authors: Anthony Tabet, Thomas Gebhart, Guanglu Wu, Charlie Readman, Merrick Pierson Smela, Vijay. Rana, Cole Baker, Harry Bulstrode, Polina Anikeeva, David H. Rowitch, Oren Scherman
Version undefined posted 13 August 2019
Posted
Aug 13, 2019
10.26434/chemrxiv.9540068.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Self-assembly of an Organometallic Fe9O6 Cluster from Aerobic Oxidation of (tmeda)Fe(CH2tBu)2

, Authors: Jonathan Kephart, Zachary Hecht, Brooke N. Livesay, Matthew P. Shores, V. Codrina Popescu, Navamoney Arulsamy, Elliott Hulley
Version undefined posted 13 August 2019
Posted
Aug 13, 2019
10.26434/chemrxiv.9479711.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Orthogonal Synthesis of Highly Porous Zr-MOFs Assembled from Simple Building Blocks for Oxygen Storage

, Authors: Jiafei Lyu, Xuan Zhang, Zhijie Chen, Ryther Anderson, Xingjie Wang, Megan C. Wasson, Peng Bai, Xianghai Guo, Timur Islamoglu, Diego Gómez-Gualdrón, Omar K. Farha
Version undefined posted 13 August 2019
Posted
Aug 13, 2019
10.26434/chemrxiv.9563087.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Preparation, Characterization, and Application of a Lipophilic Coated Exfoliated Egyptian Blue for Near-Infrared Luminescent Latent Fingermark Detection

, Authors: Sorour Shahbazi, John Goodpaster, Gregory Smith, Thomas Becker, Simon W. Lewis
Version undefined posted 13 August 2019
Posted
Aug 13, 2019
10.26434/chemrxiv.9569840.v1
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Macroporous Poly(norbornadiene) is a Fast Oxygen Scavenger Material at Room Temperature

, Authors: Efthymia Vakalopoulou, Sergey M. Borisov, Christian Slugovc
Version undefined posted 14 August 2019
Posted
Aug 14, 2019
10.26434/chemrxiv.9124730.v2
 
Category: Nanoscience
,
Working Paper
, Title:

Ligand Mediated Nanocluster Formation with Classical and Autocatalytic Growth

, Authors: Mohsen Farshad, Dylan Suvlu, Jayendran C. Rasaiah
Version undefined posted 14 August 2019
Posted
Aug 14, 2019
10.26434/chemrxiv.9161789.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Ruthenium(II) Complex Containing a Redox-Active Semiquinonate Ligand as Potential Chemotherapeutic Agent: From Synthesis to In Vivo Studies

, Authors: Anna Notaro, Angelo Frei, Riccardo Rubbiani, Marta Jakubaszek, Uttara Basu, Severin Koch, Cristina Mari, Mazzarine Dotou, Olivier Blacque, Jérémie Gouyon, Fethi Bedioui, Nils Rotthowe, Rainer F. Winter, Bruno Goud, Stefano Ferrari, Mickaël Tharaud, Martina Řezáčová, Jana Humajová, Pavel Tomšík, Gilles Gasser
Version undefined posted 14 August 2019
Posted
Aug 14, 2019
10.26434/chemrxiv.9582527.v1
 
Category: Catalysis
,
Working Paper
, Title:

Decoupling Gas Evolution from Water-Splitting Electrodes

, Authors: Pablo Peñas, Peter van der Linde, Wouter Vijselaar, Devaraj van der Meer, Detlef Lohse, Jurriaan Huskens, Han Gardeniers, Miguel Modestino, David Fernandez Rivas
Version undefined posted 14 August 2019
Posted
Aug 14, 2019
10.26434/chemrxiv.9587933.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Rh Methylidenes from Redox Cascade Activation of Chloroalkanes

, Authors: Travis J. Morrow, Jordan Gipper, William E. Christman, Navamoney Arulsamy, Elliott Hulley
Version undefined posted 14 August 2019
Posted
Aug 14, 2019
10.26434/chemrxiv.9593687.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields

, Authors: Thiago José Pinheiro dos Santos, Charlles Abreu, Bruno Horta, Frederico W. Tavares
Version undefined posted 14 August 2019
Posted
Aug 14, 2019
10.26434/chemrxiv.9593585.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Spontaneous Formation of Autocatalytic Sets with Self-Replicating Inorganic Metal Oxide Clusters

, Authors: Haralampos N. Miras, Cole Mathis, Weimin Xuan, De-Liang Long, Robert Pow, Leroy Cronin
Version undefined posted 14 August 2019
Posted
Aug 14, 2019
10.26434/chemrxiv.9598442.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Air-Stable Hexagonal Bipyramidal Dysprosium(III) Single-Ion Magnets with Nearly Perfect D6h Local Symmetry

, Authors: Zi-Han Li, Yuan-Qi Zhai, Wei-Peng Chen, You-Song Ding, Yan-Zhen Zheng
Version undefined posted 14 August 2019
Posted
Aug 14, 2019
10.26434/chemrxiv.9606206.v1
 
Category: Polymer Science
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Working Paper
, Title:

Muconic Acid Esters as Bio-Based Acrylate Mimics

, Authors: Greg Qunitens, Jeroen Vrijsen, Peter Adriaensens, Dirk Vanderzande, Tanja Junkers
Version undefined posted 14 August 2019
Posted
Aug 14, 2019
10.26434/chemrxiv.9611909.v1
 
Category: Polymer Science
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Working Paper
, Title:

Poly(Boc-acryloyl hydrazide): The importance of temperature and RAFT agent degradation on its preparation

, Authors: Oliver Creese, Pavan Adoni, Guanlong Su, Andrey V. Romanyuk, Paco Fernandez-Trillo
Version undefined posted 14 August 2019
Posted
Aug 14, 2019
10.26434/chemrxiv.7742882.v2
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Photoinduced Valence Tautomerism of a Cobalt-Dioxolene Complex Revealed with Femtosecond M-Edge XANES

, Authors: Ryan Ash, Kaili Zhang, Josh Vura-Weis
Version undefined posted 15 August 2019
Posted
Aug 15, 2019
10.26434/chemrxiv.8283647.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Improved GPCR Ligands Based on Genetically Impossible Nanobody-Peptide Fusions

, Authors: Ross Cheloha, Fabian A. Fischer, Andrew W. Woodham, Eileen Daley, Naomi Suminski, Thomas J. Gardella, Hidde L. Ploegh
Version undefined posted 15 August 2019
Posted
Aug 15, 2019
10.26434/chemrxiv.9619823.v1
 
Category: Catalysis
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Working Paper
, Title:

Absolute Autocatalytic Amplification Under Heterogenous Conditions Involving Subsequent Hydride Transfer and Hemiacetal Intermediate.

, Authors: Giuesppe rotunno, Dirk Petersen, Mohamed Amedjkouh
Version undefined posted 15 August 2019
Posted
Aug 15, 2019
10.26434/chemrxiv.9619772.v1
 
Category: Catalysis
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Working Paper
, Title:

Selective Growth of Al2O3 on Size-Selected Platinum Clusters by Atomic Layer Deposition

, Authors: Timothy J. Gorey, Yang Dai, Scott Anderson, Sungsik Lee, Sungwon Lee, Soenke Siefert, Randall Winans
Version undefined posted 15 August 2019
Posted
Aug 15, 2019
10.26434/chemrxiv.9630623.v1
 
Category: Energy
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Working Paper
, Title:

Renewable Diesel Blendstocks and Biopriviliged Chemicals Distilled from Algal Biocrude Oil Converted via Hydrothermal Liquefaction

, Authors: Wan-Ting (Grace) Chen, Zhenwei Wu, Buchun Si, Yuanhui Zhang
Version undefined posted 15 August 2019
Posted
Aug 15, 2019
10.26434/chemrxiv.9630695.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Observations and Theories of Quantum Effects in Proton Transfer Electrode Processes

, Authors: Ken Sakaushi, Andrey Lyalin, Tetsuya Taketsugu
Version undefined posted 16 August 2019
Posted
Aug 16, 2019
10.26434/chemrxiv.9630785.v1
 
Category: Catalysis
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Working Paper
, Title:

Tetranuclear Copper and Mononuclear Nickel Complex of the Schiff Base of (3Z)-3-Hydrazonobutan-2-One Oxime with Different Aromatic Carbonyl Compounds: Synthesis, Single Crystal X-Ray Structure, Catecholase Activity, Phenoxazinone Synthase Activity, Catalytic Study for the Homocoupling of Benzyl Amines

, Authors: Swaraj Sengupta, Sahanwaj Khan, Shyamal K. Chattopadhyay, Indrani Banerjee, Tarun K. Panda, Subhendu Naskar
Version undefined posted 16 August 2019
Posted
Aug 16, 2019
10.26434/chemrxiv.9632036.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermodynamics of Amyloid Fibril Formation from Chemical Depolymerization

, Authors: Nicola Vettore, Alexander Buell
Version undefined posted 16 August 2019
Posted
Aug 16, 2019
10.26434/chemrxiv.9632153.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Generalized Heterodyne Configurations for Photo-induced Force Microscopy

, Authors: Le Wang, Devon Jakob, Haomin Wang, Alexis Apostolos, Marcos M. Pires, Xiaoji Xu
Version undefined posted 16 August 2019
Posted
Aug 16, 2019
10.26434/chemrxiv.9633407.v1
 
Category: Nanoscience
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Working Paper
, Title:

Hollow Metal Halide Perovskite Nanocrystals with Efficient Blue Emissions

, Authors: Michael Worku, Yu Tian, Chenkun Zhou, Haoran Lin, Maya Chaaban, Liangjin Xu, Qingquan He, Drake Beery, Yan Zhou, Xinsong Lin, YIfeng Su, Yan Xin, Biwu Ma
Version undefined posted 16 August 2019
Posted
Aug 16, 2019
10.26434/chemrxiv.9636824.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Thiopeptide Defense by an Ant’s Bacterial Symbiont

, Authors: Preston T. Chang, Krithika Rao, Lauren O. Longo, Elisabeth S. Lawton, Georgia Scherer, Ethan Van Arnam
Version undefined posted 16 August 2019
Posted
Aug 16, 2019
10.26434/chemrxiv.9637001.v1
 
Category: Materials Science
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Working Paper
, Title:

Tuning the Magnetic Alignment of Cellulose Nanocrystals from Perpendicular to Parallel Using Lepidocrocite Nanoparticles

, Authors: Valentina Guccini, Sugam Kumar, Yulia Trushkina, Gergely Nagy, Christina Schütz, Germán Salazar-Alvarez
Version undefined posted 16 August 2019
Posted
Aug 16, 2019
10.26434/chemrxiv.8061839.v2
 
Category: Energy
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Working Paper
, Title:

Highly proton conductive membranes based on carboxylated cellulose nanofibres and their performance in proton exchange membrane fuel cells

, Authors: Valentina Guccini, Annika Carlson, Shun Yu, Göran Lindbergh, Rakel Wreland Lindström, Germán Salazar-Alvarez
Version undefined posted 16 August 2019
Posted
Aug 16, 2019
10.26434/chemrxiv.7851461.v4
 
Category: Materials Science
,
Working Paper
, Title:

Sodium Ion Conductivity in Superionic IL-Impregnated Metal-Organic Frameworks: Enhancing Stability Through Structural Disorder

, Authors: Vahid Nozari, Courtney Calahoo, Joshua M. Tuffnell, Philipp Adelhelm, Katrin Wondraczek, Siân E. Dutton, Thomas Bennett, Lothar Wondraczek
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.8325668.v1
 
Category: Polymer Science
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Working Paper
, Title:

Emissive Single-Crystalline Boroxine-Linked Colloidal Covalent Organic Frameworks

, Authors: Austin Evans, Ioannina Castano, Alexandra Brumberg, Lucas R. Parent, Amanda Corcos, Rebecca Li, Nathan C. Flanders, David J. Gosztola, Nathan Gianneschi, Richard Schaller, William Dichtel
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9642008.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

A Phage-Assisted Continuous Selection Approach for Deep Mutational Scanning of Protein-Protein Interactions

, Authors: Julia Zinkus-Boltz, Craig Devalk, Bryan Dickinson
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9642830.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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ReacNetGenerator: an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations

, Authors: Jinzhe Zeng, Liqun Cao, John ZH Zhang, Chih-Hao Chin, Tong Zhu
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.7421534.v3
 
Category: Materials Science
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Working Paper
, Title:

Can the NIST Adsorption Database Be Used to Highlight Potential Materials for Gas Separation?

, Authors: Paul Iacomi, Philip L. Llewellyn
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9490526.v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

pyGAPS: A Python-Based Framework for Adsorption Isotherm Processing and Material Characterisation

, Authors: Paul Iacomi, Philip L. Llewellyn
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.7970402.v2
 
Category: Organic Chemistry
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Working Paper
, Title:

Halide Anion Activated Reactions of Michael Acceptors with Tropylium Ion

, Authors: Mohanad A. Hussein, Uyen P. N. Tran, Vien T. Huynh, Junming Ho, Mohan Bhadbhade, Herbert Mayr, Thanh Vinh Nguyen
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9639227.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Theoretical Study of Divalent Bis(Pentaisopropylcyclopentadienyl) Actinocenes

, Authors: Jason M. Yu, Filipp Furche
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9640931.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Hysteretic Thermal Spin-Crossover and Symmetry Breaking in Heteroleptic Fe(II) Complexes Using Alkyl Chain Substituted 2,2’-Dipyridylamine Ligands

, Authors: Blaise Geoghegan, Wasinee Phonsri, Peter Horton, James Orton, Simon Coles, Keith Murray, Peter Cragg, Marcus Dymond, Ian Gass
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9641990.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Controllable, Sequential, and Stereoselective C–H Allylic Alkylation of Alkenes

, Authors: Ling Qin, Mohammed Sharique, Uttam Tambar
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9642044.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Solving the Non-Relativistic Electronic Schrödinger Equation with Manipulating the Coupling Strength Parameter over the Electron-Electron Coulomb Integrals

, Authors: Sandor Kristyan
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9638810.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quasi-Linear Buildup of Coulomb Integrals via the Coupling Strength Parameter in the Non-Relativistic Electronic Schrödinger Equation

, Authors: Sandor Kristyan
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9638870.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Semi-Analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian Expansion of Distance Operators W= RC1-nRD1-M, RC1-Nr12-M, R12-Nr13-M

, Authors: Sandor Kristyan
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9638879.v1
 
Category: Catalysis
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Working Paper
, Title:

Solvent Effect on Dipeptide Bond Formation: Glycine as a Case Study

, Authors: Sofiene Achour, Zied Hosni, Sarra Darghouth, Christopher Syme
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9534920.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

A DFT Study of the Hexene Hydrogenation Catalysed by the Complex RuH(CO)(Cl)(PCy3): Monophosphine vs Diphosphine Paths

, Authors: Zied Hosni, Bahoueddine Tangour, Sofiene Achour
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9537704.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Steady-State Simulation of the Counter Current Liquid-Liquid Ex-Traction: Trimetozine Synthesis as a Case Study

, Authors: Zied Hosni, Ian Houson, Brahim Benyahia, Alastair Florence
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9542042.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Autonomous Control and Dynamics Simulation of a 3-Stages Countercurrent Liquid-Liquid Extraction: Trimetozine Purification as a Case Study

, Authors: Zied Hosni, Nazer Rajoub, Ian Houson, Alison Nordon, Brahim Benyahia, Alastair Florence
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.9542378.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Understanding Beam Induced Electronic Excitations in Materials

, Authors: David Lingerfelt, Panchapakesan Ganesh, Jacek Jakowski, Bobby Sumpter
Version undefined posted 19 August 2019
Posted
Aug 19, 2019
10.26434/chemrxiv.7726139.v5
 
Category: Organic Chemistry
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Working Paper
, Title:

Site-Selective Alkoxylation of Benzylic C–H Bonds via Photoredox Catalysis

, Authors: Byung Joo Lee, kimberly deglopper, Tehshik Yoon
Version undefined posted 20 August 2019
Posted
Aug 20, 2019
10.26434/chemrxiv.8194226.v2
 
Category: Physical Chemistry
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Working Paper
, Title:

Paramagpy: Software for Fitting Magnetic Susceptibility Tensors Using Paramagnetic Effects Measured in NMR Spectra

, Authors: Henry Orton, Thomas Huber, Gottfried Otting
Version undefined posted 20 August 2019
Posted
Aug 20, 2019
10.26434/chemrxiv.9643154.v1
 
Category: Catalysis
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Working Paper
, Title:

Site-Selective C-H Halogenation using Flavin-Dependent Halogenases Identified via Family-Wide Activity Profiling

, Authors: Brian F. Fisher, Harrison M. Snodgrass, Krysten A. Jones, Mary C. Andorfer, Jared C. Lewis
Version undefined posted 20 August 2019
Posted
Aug 20, 2019
10.26434/chemrxiv.9674258.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Protein Flexibility Catalyzes a Cell Signaling Reaction of the Ras-GAP Complex

, Authors: Keiei Kumon, Masahiro Higashi, Shinji Saito, Shigehiko Hayashi
Version undefined posted 20 August 2019
Posted
Aug 20, 2019
10.26434/chemrxiv.9679028.v1
 
Category: Catalysis
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Working Paper
, Title:

Bioinformatics-Guided Discovery of Citrulline 4-Hydroxylase from GE81112 Biosynthesis and Rational Engineering of Its Substrate Specificity

, Authors: Christian Zwick, Max Sosa, Hans Renata
Version undefined posted 20 August 2019
Posted
Aug 20, 2019
10.26434/chemrxiv.9684545.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Intermolecular Phosphite-Mediated Radical Desulfurative Alkene Alkylation Using Thiols

, Authors: John Lopp, Valerie Schmidt
Version undefined posted 20 August 2019
Posted
Aug 20, 2019
10.26434/chemrxiv.9682685.v1
 
Category: Materials Science
,
Working Paper
, Title:

Cucurbit[8]uril-Derived Graphene Hydrogels

, Authors: Vijay. Rana, Anthony Tabet, Julian A. Vigil, Christopher J. Balzer, John Finlay, Clement Hallou, David H. Rowitch, Harry Bulstrode, Oren Scherman
Version undefined posted 20 August 2019
Posted
Aug 20, 2019
10.26434/chemrxiv.9684470.v1
 
Category: Materials Science
,
Working Paper
, Title:

Multi-Stimuli-Responsive Mesoporous Membranes and Effect of Molecular Architecture on Thermo- and pH-Responsive Behavior of the grafted Block Copolymer brushes

, Authors: Yanchun Tang, Kohzo Ito, Hideaki Yokoyama
Version undefined posted 20 August 2019
Posted
Aug 20, 2019
10.26434/chemrxiv.7037699.v1
 
Category: Materials Science
,
Working Paper
, Title:

Tuning Pore Dimensions of Mesoporous Inorganic Films by Homopolymer Swelling

, Authors: Barry Reid, Alberto Alvarez Fernandez, Benjamin Schmidt-Hansberg, Stefan Guldin
Version undefined posted 20 August 2019
Posted
Aug 20, 2019
10.26434/chemrxiv.9684590.v1
 
Category: Catalysis
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Working Paper
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Molecular Engineering of β-Substituted Oxoporphyrinogens for Hydrogen-Bond Donor Catalysis

, Authors: Mandeep K. Chahal, Daniel Payne, Yoshitaka Matsushita, Jan Labuta, Katsuhiko Ariga, Jonathan P. Hill
Version undefined posted 20 August 2019
Posted
Aug 20, 2019
10.26434/chemrxiv.9685481.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Validation of Slow Off-Kinetics of Sirtuin Rearranging Ligands (SirReals) by Means of the Label-Free Electrically Switchable Nanolever Technology

, Authors: Matthias Schiedel, Herwin Daub, Aymelt Itzen, Manfred Jung
Version undefined posted 20 August 2019
Posted
Aug 20, 2019
10.26434/chemrxiv.9691730.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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A Single Polyphosphate Kinase-Based NTP Regeneration System Driving Cell-Free Protein Synthesis

, Authors: Po-Hsiang Wang, Kosuke Fujishima, Samuel Berhanu, Yutetsu Kuruma, Tony Z. Jia, Anna N. Khusnutdinova, Alexander F. Yakunin, Shawn E. McGlynn
Version undefined posted 20 August 2019
Posted
Aug 20, 2019
10.26434/chemrxiv.8874410.v2
 
Category: Materials Science
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Working Paper
, Title:

Acid Exfoliation of Imine-linked Covalent Organic Frameworks Enables Solution Processing into Crystalline Thin Films

, Authors: David Burke, Chao Sun, Ioannina Castano, Nathan C. Flanders, Austin Evans, Edon Vitaku, David McLeod, Robert H. Lambeth, Lin Chen, Nathan Gianneschi, William Dichtel
Version undefined posted 21 August 2019
Posted
Aug 21, 2019
10.26434/chemrxiv.9696044.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Structural Characterisation of Amorphous Solid Dispersions via Metropolis Matrix Factorisation of Pair Distribution Function Data

, Authors: Harry Geddes, Helen Blade, James McCabe, Leslie P. Hughes, Andrew Goodwin
Version undefined posted 21 August 2019
Posted
Aug 21, 2019
10.26434/chemrxiv.9695978.v1
 
Category: Organometallic Chemistry
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Working Paper
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Direct Ortho-Metallation of Aryl Substituted Heteroaromatic Ligands with TiCl 4 and ZrCl 4 - An Experimental and DFT Study with 2-Phenyl Indole as the Ligand.

, Authors: Gregory Arzoumanidis, Ernest Chamot
Version undefined posted 21 August 2019
Posted
Aug 21, 2019
10.26434/chemrxiv.9693149.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Ruthenium(II) Complexes Bearing Thioether-Appended α- Iminopyridine Ligands: Arene Precursors Permit Access to K2-N,N and K3-N,N,S Complexes

, Authors: Victoria A. Ternes, Hannah A. Morgan, Austin P. Lanquist, Michael P. Murray, Bradley Wile
Version undefined posted 21 August 2019
Posted
Aug 21, 2019
10.26434/chemrxiv.9693506.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Generation and Reactivity of 2-Amido-1,3-diaminoallyl Cations: Cyclic Guanidine Annulations via Net (3+2) and (4+3) Cycloadditions

, Authors: Venkata Kovvuri, Haoran Xue, Daniel Romo
Version undefined posted 21 August 2019
Posted
Aug 21, 2019
10.26434/chemrxiv.9696146.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Excitation Emission Matrix Fluorescence Spectroscopy for Combustion Generated Particulate Matter Source Identification

, Authors: Jay Rutherford, Neal Dawson-Elli, Anne M. Manicone, Gregory V. Korshin, Igor V. Novosselov, Edmund Seto, Jonathan D. Posner
Version undefined posted 21 August 2019
Posted
Aug 21, 2019
10.26434/chemrxiv.9177146.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway

, Authors: Amy E. Fraley, Kersti Caddell Haatveit, Ying Ye, Samantha P. Kelly, Sean A. Newmister, Fengan Yu, Robert M. Williams, Janet L. Smith, K. N. Houk, David H. Sherman
Version undefined posted 21 August 2019
Posted
Aug 21, 2019
10.26434/chemrxiv.9696413.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Access to Highly Functionalized Cyclopentenones via Diastereoselective Pauson Khand Reaction of Siloxy-Tethered 1,7-Enynes

, Authors: Austin Gallagher, Huan Tian, Osmar A. Torres-Herrera, Shuai Yin, Anxin Xie, Daniel M. Lange, Jerica K. Wilson, Louis G. Mueller, Michael R. Gau, Patrick J. Carroll, Dionicio Martinez Solorio
Version undefined posted 21 August 2019
Posted
Aug 21, 2019
10.26434/chemrxiv.9696512.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

The Chemical Space from Which the Periodic System Arose

, Authors: Wilmer Leal, Eugenio J. Llanos, Peter F. Stadler, Juergen Jost, Guillermo Restrepo
Version undefined posted 21 August 2019
Posted
Aug 21, 2019
10.26434/chemrxiv.9698888.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.

, Authors: Diptarka Hait, Norman Tubman, Daniel Levine, K. Birgitta Whaley, Martin Head-Gordon
Version undefined posted 22 August 2019
Posted
Aug 22, 2019
10.26434/chemrxiv.9461441.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Strong Correlation and Charge Localization in Kohn-Sham Theories with Fractional Orbital Occupations: The Role of the Potential

, Authors: Maria Hellgren, Tim Gould
Version undefined posted 22 August 2019
Posted
Aug 22, 2019
10.26434/chemrxiv.8141912.v2
 
Category: Catalysis
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Working Paper
, Title:

Novel Hierarchical Copper-Based Metal-Organic Frameworks for Improved Catalytic Performance

, Authors: Huan Doan, Srinivasan Madapusi, Ken Chiang, Samuel Pattisson, Stuart H. Taylor, Valeska Ting
Version undefined posted 22 August 2019
Posted
Aug 22, 2019
10.26434/chemrxiv.9699863.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

, Authors: Anika Schulz, Christoph R. Jacob
Version undefined posted 22 August 2019
Posted
Aug 22, 2019
10.26434/chemrxiv.9699875.v1
 
Category: Catalysis
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Working Paper
, Title:

Implications of the Fractional Charge of Hydroxide at the Electrochemical Interface

, Authors: Joseph Gauthier, Leanne D. Chen, Michal Bajdich, Karen Chan
Version undefined posted 22 August 2019
Posted
Aug 22, 2019
10.26434/chemrxiv.9700214.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Two-Dimensional Infrared Spectroscopy From the Gas to Liquid Phase: Density Dependent J-Scrambling, Vibrational Relaxation, and the Onset of Liquid Character

, Authors: Greg Ng Pack, Matthew Rotondaro, Parth Shah, Aritra Mandal, Shyamsunder Erramilli, Lawrence Ziegler
Version undefined posted 22 August 2019
Posted
Aug 22, 2019
10.26434/chemrxiv.9700427.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Identifying Eigen-Like Hydrated Protons at Negatively Charged Interfaces

, Authors: Eric Tyrode, Sanghamitra Sengupta, Adrien Sthoer
Version undefined posted 22 August 2019
Posted
Aug 22, 2019
10.26434/chemrxiv.9701468.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Direct Air Capture of CO2 with Aqueous Amino Acids and Solid Bis-Iminoguanidines (BIGs)

, Authors: Radu Custelcean, Neil J. Williams, Kathleen A. Garrabrant, Pierrick Agullo, Flavien M. Brethomé, Halie J. Martin, Michelle K. Kidder
Version undefined posted 22 August 2019
Posted
Aug 22, 2019
10.26434/chemrxiv.9702137.v1
 
Category: Materials Science
,
Working Paper
, Title:

Supramolecular and Biomacromolecular Enhancement of Metal-Free Magnetic Resonance Imaging Contrast Agents

, Authors: Hamilton Lee, Jenica Lumata, Michael A. Luzuriaga, Candace Benjamin, Olivia Brohlin, Christopher R. Parish, Steven O. Nielsen, Lloyd Lumata, Jeremiah J. Gassensmith
Version undefined posted 22 August 2019
Posted
Aug 22, 2019
10.26434/chemrxiv.9640862.v2
 
Category: Polymer Science
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Working Paper
, Title:

Functionalized and Degradable Polyphthalaldehyde Derivatives

, Authors: J. Patrick Lutz, Oleg Davydovich, Matthew Hannigan, Jeffrey S. Moore, Paul M. Zimmerman, Anne McNeil
Version undefined posted 22 August 2019
Posted
Aug 22, 2019
10.26434/chemrxiv.8870324.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory

, Authors: Tim Gould, Stefano Pittalis, Julien Toulouse, Eli Kraisler, Leeor Kronik
Version undefined posted 23 August 2019
Posted
Aug 23, 2019
10.26434/chemrxiv.8340857.v2
 
Category: Energy
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Working Paper
, Title:

Highly Anisotropic Thermal Transport in LiCoO2

, Authors: Hui Yang, Jia-Yue Yang, Christopher Savory, Jonathan Skelton, Benjamin Morgan, David Scanlon, Aron Walsh
Version undefined posted 23 August 2019
Posted
Aug 23, 2019
10.26434/chemrxiv.8874404.v2
 
Category: Catalysis
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Working Paper
, Title:

Light-Driven Depolymerization of Native Lignin Enabled by Proton- Coupled Electron Transfer

, Authors: Suong Nguyen, Phillip Murray, Robert Knowles
Version undefined posted 23 August 2019
Posted
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10.26434/chemrxiv.9702377.v1
 
Category: Theoretical and Computational Chemistry
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Accelerating AutoDock4 with GPUs and Gradient-Based Local Search

, Authors: Diogo Santos-Martins, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli
Version undefined posted 23 August 2019
Posted
Aug 23, 2019
10.26434/chemrxiv.9702389.v1
 
Category: Materials Science
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Working Paper
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Effect of H Adsorption on the Magnetic Properties of an Fe Island on a W(110) Surface

, Authors: Marko Melander, Hannes Jonsson
Version undefined posted 23 August 2019
Posted
Aug 23, 2019
10.26434/chemrxiv.9706040.v1
 
Category: Materials Science
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Think Beyond the Core: The Impact of the Hydrophilic Corona on the Drug Solubilization Using Polymer Micelles

, Authors: Malik Salman Haider, Michael M Lübtow, Sebastian Endres, Vladimir Aseyev, Ann-Christin Pöppler, Robert Luxenhofer
Version undefined posted 23 August 2019
Posted
Aug 23, 2019
10.26434/chemrxiv.9710579.v1
 
Category: Catalysis
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A Simple Nickel Catalyst Enables Broad E-Selective Alkyne Semihydrogenation

, Authors: Niklas O. Thiel, Benyapa Kaewmee, Trung Tran Ngoc, Johannes F. Teichert
Version undefined posted 23 August 2019
Posted
Aug 23, 2019
10.26434/chemrxiv.9715955.v1
 
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Air Oxidation of Sulfur Mustard Gas Simulant Using a Pyrene-Based Metal-Organic Framework Photocatalyst

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Version undefined posted 23 August 2019
Posted
Aug 23, 2019
10.26434/chemrxiv.9717011.v1
 
Category: Organic Chemistry
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Working Paper
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A Mechanically Planar Chiral Rotaxane Ligand for Enantioselective Catalysis

, Authors: Andrew Heard, Stephen Goldup
Version undefined posted 23 August 2019
Posted
Aug 23, 2019
10.26434/chemrxiv.9701789.v2
 
Category: Catalysis
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Working Paper
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Arylboronic Acid-Catalyzed C-Allylation of Unprotected Oximes

, Authors: Juha Siitonen, Padmanabha V. Kattamuri, Muhammed Yousufuddin, Laszlo Kurti
Version undefined posted 26 August 2019
Posted
Aug 26, 2019
10.26434/chemrxiv.9728285.v1
 
Category: Materials Science
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Working Paper
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Biofunctional Catheter Coatings Based on Chitosan-Fatty Acids Derivatives

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Version undefined posted 26 August 2019
Posted
Aug 26, 2019
10.26434/chemrxiv.9729338.v1
 
Category: Materials Science
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Working Paper
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In Situ Monitoring of Mechanochemical Synthesis of Calcium Urea Phosphate Fertilizer Cocrystal Reveals Water-Based Autocatalysis

, Authors: Patrick Julien, Luzia S. Germann, Hatem M. Titi, Martin Etter, Robert E. Dinnebier, Lohit Sharma, Jonas Baltrusaitis, Tomislav Friscic
Version undefined posted 26 August 2019
Posted
Aug 26, 2019
10.26434/chemrxiv.9718382.v1
 
Category: Organic Chemistry
,
Working Paper
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Selective Halogenation of Pyridines Using Designed Phosphine Reagents

, Authors: Jeffrey N. Levy, Ren-Rong Liu, Andrew McNally
Version undefined posted 26 August 2019
Posted
Aug 26, 2019
10.26434/chemrxiv.9722603.v1
 
Category: Nanoscience
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Working Paper
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Ambient Complexation Reaction of Zinc Acetate and Ascorbic acid Leads to a New Form of Nanoscale Particles with Emergent Optical Properties

, Authors: Srestha Basu, Archismita Hajra, Arun Chattopadhyay
Version undefined posted 26 August 2019
Posted
Aug 26, 2019
10.26434/chemrxiv.9724889.v1
 
Category: Organic Chemistry
,
Working Paper
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Cocrystal Trimorphism as a Consequence of Orthogonality of Halogen- and Hydrogen-Bonding

, Authors: Filip Topic, Katarina Lisac, Mihails Arhangelskis, Kari Rissanen, Dominik Cincic, Tomislav Friscic
Version undefined posted 26 August 2019
Posted
Aug 26, 2019
10.26434/chemrxiv.9725186.v1
 
Category: Inorganic Chemistry
,
Working Paper
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Mechanochemical Synthesis of a Mercury(II) Metal-Organic Framework Reveals a Two-Dimensional Polymorph Stabilized by Weak Interactions

, Authors: Isaiah R. Speight, Igor Huskić, Mihails Arhangelskis, Hatem M. Titi, Robin Stein, Timothy P. Hanusa, Tomislav Friscic
Version undefined posted 26 August 2019
Posted
Aug 26, 2019
10.26434/chemrxiv.9725303.v1
 
Category: Chemical Education
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Working Paper
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Design and Development of a Video Game to Assess Problem-Solving Competence in Chemistry Education

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Version undefined posted 26 August 2019
Posted
Aug 26, 2019
10.26434/chemrxiv.9725450.v1
 
Category: Catalysis
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Working Paper
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Catalytic Fluorination of Boron Compounds at a Bismuth Redox Platform

, Authors: Oriol Planas, Feng Wang, Markus Leutzsch, Josep Cornella
Version undefined posted 26 August 2019
Posted
Aug 26, 2019
10.26434/chemrxiv.9729143.v1
 
Category: Analytical Chemistry
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Working Paper
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Method for Heterogeneous Sample Analysis on LCMS Without Sample Manipulation

, Authors: Muhammad Asif Alimuddin, Paul Richardson, Wei Wang, Brandon Phung, William Kim
Version undefined posted 27 August 2019
Posted
Aug 27, 2019
10.26434/chemrxiv.9722576.v2
 
Category: Physical Chemistry
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Working Paper
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Aroma Molecules as Dynamic Volatile Surfactants: Functionality Beyond the Scent

, Authors: Oxana A. Soboleva,, Pavel V. Protsenko, Vadim V. Korolev, Jekaterina Viktorova, Alexey Yakuschenko, Ruth Kudla, Jochen S. Gutmann, Larisa Tsarkova
Version undefined posted 27 August 2019
Posted
Aug 27, 2019
10.26434/chemrxiv.9315206.v2
 
Category: Physical Chemistry
,
Working Paper
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Selective Nucleobase Pairing Extends Plausibly Prebiotic Conditions to the Solid State

, Authors: Tomislav Stolar, Stipe Lukin, Maša Rajić Linarić, Martin Etter, Krunoslav Užarević, Ivan Halasz, Ernest Meštrović
Version undefined posted 27 August 2019
Posted
Aug 27, 2019
10.26434/chemrxiv.8327162.v2
 
Category: Analytical Chemistry
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Working Paper
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Role of Structural Defects in the Adsorption and Separation of C3 Hydrocarbons in Zr-Fumarate-MOF (MOF-801)

, Authors: Paul Iacomi, Filip Formalik, Joao Marreiros, Jin Shang, Justyna Rogacka, Alexander Mohmeyer, Peter Behrens, Rob Ameloot, Bogdan Kuchta, Philip L. Llewellyn
Version undefined posted 27 August 2019
Posted
Aug 27, 2019
10.26434/chemrxiv.8181704.v2
 
Category: Catalysis
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Working Paper
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Integrating Allyl Electrophiles into Nickel-Catalyzed Conjunctive Cross-Coupling

, Authors: Van Tran, Zi-Qi Li, Timothy Gallagher, Joseph Derosa, Peng Liu, Keary Engle
Version undefined posted 27 August 2019
Posted
Aug 27, 2019
10.26434/chemrxiv.9722348.v1
 
Category: Catalysis
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Working Paper
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Aromaticity Driven Electrocatalytic Water Oxidation by a Phosphorus-Nitrogen PN3-Pincer Cobalt Complex

, Authors: Pradip K. Das, Sarmistha Bhunia, Priyanka Chakraborty, Atanu Rana, Abhishek Dey, Kuo-Wei Huang
Version undefined posted 27 August 2019
Posted
Aug 27, 2019
10.26434/chemrxiv.9729878.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Range-Separation and the Multiple Radii Functional Approximation Inspired by the Strongly Interacting Limit of Density Functional Theory

, Authors: Stefan Vuckovic, Tim Gould
Version undefined posted 27 August 2019
Posted
Aug 27, 2019
10.26434/chemrxiv.9730250.v1
 
Category: Energy
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Working Paper
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Efficient Co-Harvesting of Solar Energy and Low-Grade Heat by Molecular Photoswitches for High Energy Density, Long-Term Stable Solar Thermal Battery

, Authors: Zhao-Yang Zhang, Tao LI
Version undefined posted 27 August 2019
Posted
Aug 27, 2019
10.26434/chemrxiv.9730694.v1
 
Category: Materials Science
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Working Paper
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Temperature-Induced Liquid Crystal Microdroplet Formation in a Partially Miscible Liquid Mixture

, Authors: Mehzabin Patel, Anand N. Pallipurath Radhakrishnan, Ludovic Bescher, Elwin Hunter-Sellars, Benjamin Schmidt-Hansberg, Esther Amstad, Stuart Ibsen, Stefan Guldin
Version undefined posted 27 August 2019
Posted
Aug 27, 2019
10.26434/chemrxiv.9731030.v1
 
Category: Catalysis
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Working Paper
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Using Alcohols As Simple H2-Equivalents for Copper-Catalysed Transfer Hydrogenations

, Authors: Trinadh Kaicharla, Birte Zimmermann, Martin Oestreich, Johannes F. Teichert
Version undefined posted 27 August 2019
Posted
Aug 27, 2019
10.26434/chemrxiv.9731279.v1
 
Category: Materials Science
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Working Paper
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Synthesis of Microporous Silica Nanoparticles to Study Water Phase Transitions by Vibrational Spectroscopy

, Authors: daniel rosenberg, Selim Alayoglu, robert kostecki, Musahid Ahmed
Version undefined posted 27 August 2019
Posted
Aug 27, 2019
10.26434/chemrxiv.9731354.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*

, Authors: Robert E. Duke, G. Andres Cisneros
Version undefined posted 27 August 2019
Posted
Aug 27, 2019
10.26434/chemrxiv.8316815.v3
 
Category: Organic Chemistry
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Working Paper
, Title:

Intermolecular sp3-C–H Amination for the Synthesis of Saturated Azacycles

, Authors: Kerry Betz, Nicholas Chiappini, Justin Du Bois
Version undefined posted 28 August 2019
Posted
Aug 28, 2019
10.26434/chemrxiv.9734000.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Fluoride Migration Catalysis Enables Simple, Stereoselective, and Iterative Glycosylation

, Authors: Girish Sati, Joshua Martin, Yishu Xu, Tanmay Malakar, Paul M. Zimmerman, John Montgomery
Version undefined posted 28 August 2019
Posted
Aug 28, 2019
10.26434/chemrxiv.9735785.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Capturing Static and Dynamic Correlation with ΔNO-MP2 and ΔNO-CCSD

, Authors: joshua wallace hollett, Pierre-Francois Loos
Version undefined posted 28 August 2019
Posted
Aug 28, 2019
10.26434/chemrxiv.9733607.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Machine Learning for Acute Oral System Toxicity Regression and Classification

, Authors: conor parks, Zied Gaieb, Rommie Amaro
Version undefined posted 28 August 2019
Posted
Aug 28, 2019
10.26434/chemrxiv.9733973.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Fluorescent Artificial Receptor-Based Membrane Assay (FARMA) for Spatiotemporally Resolved Monitoring of Biomembrane Permeability

, Authors: Frank Biedermann, Garima Ghale, Ghale, Andreas Hennig, Werner M. Nau
Version undefined posted 28 August 2019
Posted
Aug 28, 2019
10.26434/chemrxiv.9735152.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Bottom-up Creation of an Artificial Cell Covered with the Adhesive Bacterionanofiber Protein AtaA

, Authors: Kosaku Noba, Masahito Ishikawa, Atsuko Uyeda, Takayoshi Watanabe, Takahiro Hohsaka, Shogo Yoshimoto, Tomoaki Matsuura, Katsutoshi Hori
Version undefined posted 28 August 2019
Posted
Aug 28, 2019
10.26434/chemrxiv.9735161.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions

, Authors: Thomas J. Struble, Connor W. Coley, Klavs F. Jensen
Version undefined posted 28 August 2019
Posted
Aug 28, 2019
10.26434/chemrxiv.9735599.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carbon-Heteroatom Cross-Coupling via an Electronically Excited Nickel (II) Complex

, Authors: Randolph Escobar, Jeffrey Johannes
Version undefined posted 28 August 2019
Posted
Aug 28, 2019
10.26434/chemrxiv.9736049.v1
 
Category: Polymer Science
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Working Paper
, Title:

Mechanism of Dissociation Kinetics in Polyelectrolyte Complex Micelles

, Authors: Hao Wu, Jeffrey Ting, Matthew Tirrell
Version undefined posted 28 August 2019
Posted
Aug 28, 2019
10.26434/chemrxiv.9736385.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Single Crystals of Electrically Conductive 2D MOFs: Structural and Electrical Transport Properties

, Authors: Robert W. Day, D. Kwabena Bediako, Mehdi Rezaee, Lucas R. Parent, Grigorii Skorupskii, Maxx Q. Arguilla, Christopher H. Hendon, Ivo Stassen, Nathan Gianneschi, Philip Kim, Mircea Dinca
Version undefined posted 29 August 2019
Posted
Aug 29, 2019
10.26434/chemrxiv.9741146.v1
 
Category: Materials Science
,
Working Paper
, Title:

Elucidating the Impact of Charge Selective Contact in Halide Perovskite Through Impedance Spectroscopy

, Authors: Mohd Taukeer Khan, Manuel Salado, Abdullah R. D. Almohammedi, Samrana Kazim, Shahzada Ahmad
Version undefined posted 29 August 2019
Posted
Aug 29, 2019
10.26434/chemrxiv.9741335.v1
 
Category: Materials Science
,
Working Paper
, Title:

Polymer Amplification to Improve Performance and Stability Towards Semi-Transparent Perovskite Solar Cells Fabrication

, Authors: Hafez Nikbakht, Ahmed Esmail Shalan, Manuel Salado, Abbas Assadi, Parviz Boroojerdian, Samrana Kazim, Shahzada Ahmad
Version undefined posted 29 August 2019
Posted
Aug 29, 2019
10.26434/chemrxiv.9741356.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

, Authors: Tim Stauch, Romit Chakraborty, Martin Head-Gordon
Version undefined posted 29 August 2019
Posted
Aug 29, 2019
10.26434/chemrxiv.9741434.v1
 
Category: Inorganic Chemistry
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Working Paper
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Crystal Engineering of Bi2WO6 to Polar Aurivillius-Phase Oxyhalides

, Authors: Kazuki Morita, Ji-Sang Park, Sunghyun Kim, Kenji Yasuoka, Aron Walsh
Version undefined posted 29 August 2019
Posted
Aug 29, 2019
10.26434/chemrxiv.9741701.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development of the ChIMES Force Field for Reactive Molecular Systems: Carbon Monoxide at Extreme Conditions

, Authors: Rebecca Lindsey, Nir Goldman, Laurence E. Fried, Sorin Bastea
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.7940810.v2
 
Category: Materials Science
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Working Paper
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Dibenzochrysene Enables Tightly Controlled Docking and Stabilizes Photoexcited States in Dual-Pore Covalent Organic Frameworks

, Authors: Niklas Keller, Torben Sick, Nicolai Bach, Andreas Koszalkowski, Julian Rotter, Dana D. Medina, Thomas Bein
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9638633.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Disruption of Redox Homeostasis by Enzymatic Activation of a Triakylphosphine Probe in Mitochondria

, Authors: Jade Nguyen, Alina Tirla, Pablo Rivera-Fuentes
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9741983.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reinvestigation of the Synthesis of "Covalent-Assembly" Type Probes for Fluoride Ion Detection. Identification of Novel 7-(Diethylamino)coumarins with Aggregation-Induced Emission Properties

, Authors: Valentin QUESNEAU, Benoît ROUBINET, Pierre-Yves RENARD, Anthony ROMIEU
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9742688.v1
 
Category: Materials Science
,
Working Paper
, Title:

Molecular Design Realizing Very Fast Reverse Intersystem Crossing in Purely Organic Emitter

, Authors: Yoshimasa Wada, Hiromichi Nakagawa, Soma Matsumoto, Yasuaki Wakisaka, Hironori Kaji
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9745289.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mimicking Noncanonical Oxidations with Redox-Neutral Photocatalysis

, Authors: Zheng Huang, Jean-Philip Lumb
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9745334.v1
 
Category: Inorganic Chemistry
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Working Paper
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Understanding of the Multiscale Self-Assembly of Metal-Organic Polyhedra Towards Functionally Graded Porous Gels

, Authors: alexandre legrand, Gavin A. Craig, Mickaele Bonneau, Saori Minami, Kenji Urayama, Shuhei Furukawa
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9746177.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

A Three Dimensional Hydrogen Bonded Organic Framework Assembled Through Antielectrostatic Hydrogen Bonds

, Authors: Duncan Cullen, Michael Gardiner, Nicholas White
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9746195.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Combining Site-Directed Spin Labeling in Vivo and In-Cell EPR Distance Determination

, Authors: Pia Widder, Julian Schuck, Daniel Summerer, Malte Drescher
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9746222.v1
 
Category: Organic Chemistry
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Working Paper
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Rationalizing the “Diels-Alderase” Activity of Pd2L4 Self-Assembled Metallocages: Enabling the Efficient Prediction of Catalytic Scaffolds

, Authors: Tom A. Young, Vicente Martí-Centelles, Jianzhu Wang, Paul J. Lusby, Fernanda Duarte
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9576644.v1
 
Category: Inorganic Chemistry
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Working Paper
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Ordered B-Site Vacancies in an ABX3 Formate Perovskite

, Authors: Hanna Boström, Jonas Bruckmoser, Andrew Goodwin
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9746582.v1
 
Category: Chemical Education
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Working Paper
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Make a Molecule: A Synthetic Organic and Medicinal Chemistry Workshop for High School Students

, Authors: Iain A. Stepek, Raphael Hofmann, Paula L. Nichols, Andrea Aschwanden, Christophe Eckard, Patrick Aschwanden, Jeffrey Bode
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9747368.v1
 
Category: Catalysis
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Working Paper
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A Triazole-Substituted Aryl Iodide with Omnipotent Reactivity in Enantioselective Oxidative Couplings

, Authors: Ayham Abazid, Boris Nachtsheim
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9747674.v1
 
Category: Inorganic Chemistry
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Working Paper
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An [FeIII34] Molecular Metal Oxide

, Authors: Alice Dearle, Daniel Cutler, Hector Fraser, Sergio Sanz, Edward Lee, Sourav Dey, Ismael Diaz-Ortega, Gary Nichol, Hiroyuki Nojiri, Marco Evangelisti, Gopalan Rajaraman, Jürgen Schnack, Leroy Cronin, Euan Brechin
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9742526.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Spin-Dependent Electron Transport through Bacterial Cell Surface Multiheme Electron Conduits

, Authors: Suryakant Mishra, Sahand Pirbadian, Amit Kumar Mondal, Moh El-Naggar, Ron Naaman
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9748046.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

, Authors: Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9750512.v1
 
Category: Materials Science
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Working Paper
, Title:

Quantifying Triplet State Formation in Zinc Dipyrrin Complexes

, Authors: Norah Z. Alqahtani, Toni G. Blevins, Catherine McCusker
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9750716.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Periodicity in Structure, Bonding, and Reactivity for P-Block Complexes of a Geometry-Constraining Triamide Ligand

, Authors: Katherine Marczenko, Joseph A Zurakowski, Marcus B. Kindervater, Samantha Jee, Toren Hynes, Nicholas Roberts, Seoyeon Park, Ulrike Werner-Zwanziger, Michael Lumsden, David N. Langelaan, Saurabh Chitnis
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9750764.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Relaxation Dynamics of Hydrated Thymine, Thymidine, and Thymidine Monophosphate Probed by Liquid Jet Time-Resolved Photoelectron Spectroscopy

, Authors: Blake Erickson, Zachary Heim, Elisa Pieri, Erica Liu, Todd J. Martínez, Daniel Neumark
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9750872.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Acoustic Immunosensing of Exosomes Using a Quartz Crystal Microbalance with Dissipation Monitoring

, Authors: Jugal Suthar, Edward Parsons, Bart Hoogenboom, Gareth Williams, Stefan Guldin
Version undefined posted 30 August 2019
Posted
Aug 30, 2019
10.26434/chemrxiv.9751682.v1
 
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