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Subject: Chemistry
,
Working Paper
, Title:

Boron-Nitrogen Doped Dihydroindeno[1,2-b]fluorene Derivatives as Acceptors in Organic Solar Cells

, Authors: Matthew Morgan, Maryam Nazari, Thomas Pickl, J. Mikko Rautiainen, Heikki M. Tuononen, Warren Piers, Gregory C. Welch, Benjamin S. Gelfand
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8345516.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

, Authors: Shoichi Ishida, Kei Terayama, ryosuke kojima, Kiyosei Takasu, Yasushi Okuno
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8343995.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Thermoplastic Molding of Regenerated Silk

, Authors: Chengchen Guo, Chunmei Li, Hiep Vu, Philip Hanna, Aron Lechtig, Yimin Qiu, Xuan Mu, Shengjie Ling, Ara Nazarian, Samuel Lin, David Kaplan
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8343848.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Step-by-Step Real Time Monitoring of a Catalytic Amination Reaction

, Authors: Gilian T. Thomas, Eric Janusson, Harmen S. Zijlstra, J Scott McIndoe
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8345594.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics Simulations

, Authors: Irfan Alibay, Richard Bryce
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8345942.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Tuning the Photoluminescence of DNA-Wrapped Carbon Nanotubes by pH

, Authors: Niyousha Mohammadshafie
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8362103.v1
 
Subject: Chemistry
,
Working Paper
, Title:

New Insights into the Nature of the Band Gap of CuGeO3 Nanoparticles: Synthesis, Electronic Structure, and Optical and Photocatalytic Properties

, Authors: Victor Y. Suzuki, Luís Henrique Cardozo Amorin, Natália H. de Paula, Anderson R. Albuquerque, Julio Ricardo Sambrano, Elson Longo, Felipe La Porta
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8362409.v1
 
Subject: Chemistry
,
Working Paper
, Title:

A Simple Scheme for FInding Magnetic Aromatic Hydrocarbon Molecules

, Authors: Alexandra Valentim, Gisela A. Bocan, Javier D. Fuhr, Daniel J. Garcia, Manoranjan Kumar, Geetanjali Giri, Suryanarayanasastry Ramasesha
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8378345.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Electron Delocalization in Single-Layer Phthalocyanine-Based Covalent Organic Frameworks: A First Principle Study

, Authors: Hung Pham, Dong Q. Le, Nguyen-Nguyen Pham-Tran, Yoshiyuki Kawazoe, Duc Nguyen-Manh
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8378486.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Vapor-Phase Linker Exchange of the Metal-Organic Framework ZIF-8: A Solvent-Free Approach to Post-Synthetic Modification

, Authors: Joao Marreiros, Lenz Van Dommelen, Guillaume Fleury, Rodrigo de Oliveira-Silva, Timothée Stassin, Paul Iacomi, Shuhei Furukawa, Dimitrios Sakellariou, Philip L. Llewellyn, Maarten Roeffaers, Rob Ameloot
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8378894.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

, Authors: Joseph Gauthier, Colin Dickens, Hendrik H. Heenen, Stefan Ringe, Karen Chan
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8396954.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Sulfamyl Radicals Direct Photoredox-Mediated Giese Reactions at Unactivated C(3)–H Bonds

, Authors: Anastasia Gant Kanegusuku, Thomas Castanheiro, Suraj Ayer, Jennifer Roizen
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8202377.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Synthesis and Mechanism of Action of Group a Streptogramin Antibiotics That Overcome Resistance

, Authors: Qi Li, Jenna Pellegrino, D. John Lee, Arthur Tran, Ruoxi Wang, Jesslyn Park, Kaijie Ji, David Chow, Na Zhang, Axel Brilot, Justin Biel, Gydo van Zundert, Ken Borrelli, Dean Shinabarger, Cindy Wolfe, Beverly Murray, Matthew Jacobson, James Fraser, Ian Seiple
Version undefined posted 01 July 2019
Posted
Jul 01, 2019
10.26434/chemrxiv.8346107.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A

, Authors: David Wright, Fouad Husseini, Shunzhou Wan, Christophe Meyer, Herman Van Vlijmen, Gary Tresadern, Peter Coveney
Version undefined posted 02 July 2019
Posted
Jul 02, 2019
10.26434/chemrxiv.8398055.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Escherichia Coli FeoC Binds a Redox-Active, Rapidly Oxygen-Sensitive [4Fe-4S] Cluster

, Authors: Aaron T. Smith, Richard O. Linkous, Nathan J. Max, Alexandrea E. Sestok, Veronika A. Szalai, Kelly N. Chacón
Version undefined posted 02 July 2019
Posted
Jul 02, 2019
10.26434/chemrxiv.8411408.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Role of Guanidinium-Carboxylate Interaction in Enzyme Inhibition with Implication for Drug Design

, Authors: Aswathy Muttathukattil, Sriraksha Srinivasan, Antarip Halder, Govardhan Reddy
Version undefined posted 02 July 2019
Posted
Jul 02, 2019
10.26434/chemrxiv.8425400.v1
 
Subject: Chemistry
,
Working Paper
, Title:

A Short Synthesis of (+)-Brefeldin C via Enantioselective Radical Hydroalkynylation

, Authors: Lars Gnägi, Severin Vital Martz, Daniel Meyer, Robin Marc Schärer, Philippe Renaud
Version undefined posted 02 July 2019
Posted
Jul 02, 2019
10.26434/chemrxiv.8397731.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Assessing the Accuracy of Simplified Coupled Cluster Methods for Electronic Excited States in F0 Actinide Compounds

, Authors: Artur Nowak, Paweł Tecmer, Katharina Boguslawski
Version undefined posted 02 July 2019
Posted
Jul 02, 2019
10.26434/chemrxiv.8396855.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Chemically Accurate Excitation Energies With Small Basis Sets

, Authors: Emmanuel Giner, Anthony Scemama, Julien Toulouse, Pierre-Francois Loos
Version undefined posted 02 July 2019
Posted
Jul 02, 2019
10.26434/chemrxiv.8427116.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Investigation of Charge-Transfer Interactions Induced by Encapsulating Fullerene in a Mesoporous Tetrathiafulvalene-Based Metal-Organic Framework

, Authors: Manuel Souto, Joaquín Calbo, Samuel Mañas-Valero, Aron Walsh, Guillermo Minguez Espallargas
Version undefined posted 02 July 2019
Posted
Jul 02, 2019
10.26434/chemrxiv.8427047.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Supercoiling Theory and Model of Chromosomal Structures in Eukaryotic Cells

, Authors: Hao Zhang, Tianhu Li
Version undefined posted 02 July 2019
Posted
Jul 02, 2019
10.26434/chemrxiv.7415207.v3
 
Subject: Chemistry
,
Working Paper
, Title:

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

, Authors: Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang
Version undefined posted 03 July 2019
Posted
Jul 03, 2019
10.26434/chemrxiv.8427776.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Metal-Free Perovskites for Non-Linear Optical Materials

, Authors: Thomas W. Kasel, Zeyu Deng, Austin Mroz, Christopher H. Hendon, Keith Butler, Pieremanuele Canepa
Version undefined posted 03 July 2019
Posted
Jul 03, 2019
10.26434/chemrxiv.8299352.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Coverage and Stability of NHx Terminated Cobalt and Ruthenium Surfaces: a First Principles Investigation

, Authors: Ji Liu, Michael Nolan
Version undefined posted 03 July 2019
Posted
Jul 03, 2019
10.26434/chemrxiv.8428217.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Docking Flexible Cyclic Peptides with AutoDock CrankPep

, Authors: Yuqi Zhang, Michel Sanner
Version undefined posted 03 July 2019
Posted
Jul 03, 2019
10.26434/chemrxiv.8428904.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Colloidal ReO3 Nanocrystals: Extra Re d-Electron Instigating a Plasmonic Response

, Authors: Sandeep Ghosh, Hsin-Che Lu, Shin Hum Cho, Thejaswi Maruvada, Murphie C. Price, Delia Milliron
Version undefined posted 03 July 2019
Posted
Jul 03, 2019
10.26434/chemrxiv.8474903.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Theoretical Bounds on Electron Energy Filtering in Disordered Nanomaterials

, Authors: Amro Dodin, Brian F. Aull, Roderick R. Kunz, Adam Willard
Version undefined posted 03 July 2019
Posted
Jul 03, 2019
10.26434/chemrxiv.8477168.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Predicting and Experimentally Validating Hot-Spot Residues at Protein-Protein Interfaces

, Authors: Amaurys Ibarra, Gail J. Bartlett, Zsofia Hegedus, Som Dutt, Fruzsina Hobor, Katherine Horner, Kristina Hetherington, Kirstin Spence, Adam Nelson, Thomas Edwards, Derek N Woolfson, Richard Sessions, Andrew Wilson
Version undefined posted 03 July 2019
Posted
Jul 03, 2019
10.26434/chemrxiv.8479076.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Identification of Strategic Molecules for Future Circular Supply Chains Using Large Reaction Networks

, Authors: Jana Weber, Pietro Lio’, Alexei Lapkin
Version undefined posted 03 July 2019
Posted
Jul 03, 2019
10.26434/chemrxiv.8488934.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Identifying Physico-Chemical Laws from the Robotically Collected Data

, Authors: Liwei Cao, Danilo Russo, Vassilios S. Vassiliadis, Alexei Lapkin
Version undefined posted 03 July 2019
Posted
Jul 03, 2019
10.26434/chemrxiv.8490149.v1
 
Subject: Chemistry
,
Working Paper
, Title:

The Crystalline Sponge Method in Water

, Authors: Wester de Poel, Paul Tinnemans, Alexander L. L. Duchateau, Maarten Honing, Floris P. J. T. Rutjes, Elias Vlieg, Rene de Gelder
Version undefined posted 03 July 2019
Posted
Jul 03, 2019
10.26434/chemrxiv.7731638.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Anti-Markovnikov Hydroarylation of Unactivated Alkenes with Unactivated Arenes Facilitated by non-Covalent Interactions

, Authors: Noam Saper, Akito Ohgi, David Small, Kazuhiko Semba, Yoshiaki Nakao, John Hartwig
Version undefined posted 03 July 2019
Posted
Jul 03, 2019
10.26434/chemrxiv.7825844.v3
 
Subject: Politics and International Relations
,
Working Paper
, Title:

Targeting and Attacking America

, Authors: Victor Asal, R. Karl Rethemeyer
Version undefined posted 03 July 2019
Posted
Jul 03, 2019
10.33774/apsa-2019-7krx4
 
Subject: Chemistry
,
Working Paper
, Title:

Impact of Stereo- and Regiochemistry on Energetic Materials

, Authors: Lisa M. Barton, Jacob T. Edwards, Eric C. Johnson, Eric J. Bukowski, Rosario C. Sausa, Edward F. C. Byrd, Joshua A. Orlicki, Jesse J. Sabatini, Phil Baran
Version undefined posted 04 July 2019
Posted
Jul 04, 2019
10.26434/chemrxiv.8521955.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Vanadium-Catalyzed Oxidation of Terminal Olefin with Molecular Oxygen: Competing Products between Epoxide and Aldehyde

, Authors: muhamad abdulkadir martoprawiro, Risma Yulistiana, Yessi Permana, arifin, Stephan Irle
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8516753.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Supramolecular Polymerization with Dynamic Self-Sorting Sequence Control

, Authors: Shi Xiujuan, Xiaodong Zhang, Xin-Long Ni, Haoke Zhang, Peifa Wei, Junkai Liu, Hao Xing, Hui-Qing Peng, Jacky W. Y. Lam, Pengfei Zhang, Zaiyu Wang, Hongxia Hao, Ben Zhong Tang
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8573810.v1
 
Subject: Chemistry
,
Working Paper
, Title:

The Calculation of the Infrared and Terahertz Spectrum of Sodium Peroxodisulfate.

, Authors: John Kendrick, Andrew Burnett
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8223998.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Parallel Synthesis and Screening of Supramolecular Chemosensors that Achieve Fluorescent Turn-On Detection of Drugs in Saliva

, Authors: Meagan Beatty, Allison Selinger, YuQi Li, Fraser Hof
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8636414.v1
 
Subject: Chemistry
,
Working Paper
, Title:

A Highly Stabilized Phosphonium Ylide That Forms Supramolecular Dimers in Solution and Solid State

, Authors: Min Ji Kim, Stella Luo, Andrew Greenlee, Victor Young, Jr., Dennis Cao
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8636792.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Comparative Technoeconomic Process Analysis of Industrial-Scale Microencapsulation of Bioactives in Cross-Linked Alginate

, Authors: Scott Strobel, Lucille Knowles, Nitin Nitin, Herbert Scher, Tina Jeoh
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8636645.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Intermolecular Aminoallylation of Alkenes Using Allyl-Oxyphthalimide Derivatives: A Case Study in Radical Polarity Effects

, Authors: Samuel Lardy, Valerie Schmidt
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8479250.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Tunable Circularly Polarized Luminescence from Molecular Assemblies of Chiral AIEgens

, Authors: Fengyan Song, yanhua Cheng, Qiuming Liu, Jacky W. Y. Lam, Fafu Yang, Ben Zhong Tang
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8637308.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Accelerated Robotic Discovery of Type II Porous Liquids

, Authors: Rachel Kearsey, Ben M. Alston, Michael E. Briggs, Rebecca L. Greenaway, Andrew I. Cooper
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8671901.v1
 
Subject: Chemistry
,
Working Paper
, Title:

From Prochiral N-Heterocyclic Carbenes (NHC) to Optically Pure Copper Complexes: New Opportunities in Asymmetric Catalysis

, Authors: Lingyu Kong, Jennifer Morvan, Delphine Pichon, Marion Jean, Muriel Albalat, Thomas Vives, Sophie Colombel-Rouen, Michel Giorgi, Christophe Crévisy, Didier Nuel, Paola Nava, Stéphane Humbel, Nicolas Vanthuyne, Marc MAUDUIT, Hervé Clavier
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8667734.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Constitutional Isomerization Enables Ultrabright NIR-Ⅱ AIEgen for Brain-Inflammation Imaging

, Authors: shunjie liu, chao chen, yuanyuan li, Haoke Zhang, Junkai Liu, Sherman Wong, Jacky W. Y. Lam, Dan Ding, Ben Zhong Tang
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8684693.v1
 
Subject: Chemistry
,
Working Paper
, Title:

A Unified Model for Photophysical and Electro-Optical Properties of Green Fluorescent Proteins

, Authors: Chi-Yun Lin, Matthew Romei, Luke Oltrogge, Irimpan Mathews, Steven Boxer
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8772668.v1
 
Subject: Chemistry
,
Working Paper
, Title:

In Vivo Biocompatibility and Immunogenicity of Metal-Phenolic Gelation

, Authors: Mattias Björnmalm, Lok Man Wong, Jonathan Wojciechowski, Jelle Penders, Conor Horgan, Marsilea Booth, Nicholas Martin, Susanne Sattler, Molly Stevens
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8786048.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Multiscale Morphological Visualization of a Semi-crystalline Polymer by a Polymorphic AIE Marker

, Authors: Michidmaa Khorloo, yanhua Cheng, Haoke Zhang, Ming Chen, Herman H.-Y. Sung, Ian Duncan Williams, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8786129.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Electrochemical Characterization of Low-Temperature Direct Ethanol Fuel Cells Using Direct and Alternate Current Methods

, Authors: Paweł Wnuk, Rafal Jurczakowski, Adam Lewera
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8787311.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Hypervalent Iodine(III)-Mediated Cyclization of Unsaturated N-Alkoxyureas: Cationic Oxybromination vs. Radical Aminobromination and Aminooxyamination

, Authors: Laure Peilleron, Pascal Retailleau, Kevin Cariou
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8791442.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Structure, Stability and Water Adsorption on Ultra-Thin TiO2 Supported on TiN

, Authors: Jose Julio Gutierrez Moreno, Marco Fronzi, Pierre Lovera, Alan O'Riordan, Mike J Ford, Wenjin Li, Michael Nolan
Version undefined posted 05 July 2019
Posted
Jul 05, 2019
10.26434/chemrxiv.8425367.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Imidazolyl-Phenyl (IMP) Anions: A Modular Structure for Tuning Solubility and Coordinating Ability

, Authors: Derek Wozniak, Andrew Hicks, William A. Sabbers, Graham Dobereiner
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8792192.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Hierarchical Micro-/Macroporous TS-1 Zeolite Epoxidation Catalyst Prepared by Steam Assisted Crystallization

, Authors: Valentin Smeets, Eric M. Gaigneaux, Damien Debecker
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8791997.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Vapour-Phase Deposition of Oriented Copper Dicarboxylate Metal-Organic Framework Thin Films

, Authors: Timothée Stassin, Sabina Rodríguez-Hermida, Benedikt Schrode, Alexander John Cruz, Francesco Carraro, Dmitry Kravchenko, Vincent Creemers, Ivo Stassen, Tom Hauffman, Dirk De Vos, Paolo Falcaro, Roland Resel, Rob Ameloot
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8792171.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Metal-Free Aryl Cross-Coupling Directed by Traceless Linkers

, Authors: Veit G. Haensch, Toni Neuwirth, Johannes Steinmetzer, Florian Kloss, Rainer Beckert, Stefanie Gräfe, Stephan Kupfer, Christian Hertweck
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8792117.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Predicting Intermetallic Surface Energies with High-Throughput DFT and Convolutional Neural Networks

, Authors: Aini Palizhati, Wen Zhong, Kevin Tran, Zachary Ulissi
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8709566.v1
 
Subject: Chemistry
,
Working Paper
, Title:

ChemBioServer 2.0: An Advanced Web Server for Filtering, Clustering and Networking of Chemical Compounds Facilitating Both Drug Discovery and Repurposing

, Authors: Evangelos Karatzas, Juan Eiros Zamora, Emmanouil Athanasiadis, Dimitris Dellis, Zoe Cournia, George Spyrou
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8795045.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Interactions of Na+ Cations with a Highly Charged Fatty Acid Langmuir Monolayer: Molecular Description of the Phase Transition

, Authors: Adrien Sthoer, Eric Tyrode
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8796650.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Discovering Ferro- and Piezoelectricity in Lead-Free Oxyhydrides Ln2H4O (Ln = Y, La)

, Authors: Aleksandr Pishtshev, Evgenii Strugovshchikov
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8796779.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Non-Symmetrical Bis-Azine Biaryls from Chloroazines: A Strategy Using Phosphorus Ligand-Coupling

, Authors: Benjamin T. Boyle, Michael C. Hilton, Andrew McNally
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8796938.v1
 
Subject: Chemistry
,
Working Paper
, Title:

A Physics-Infused Deep Learning Model for the Prediction of Refractive Indices and Its Use for the Large-Scale Screening of Organic Compound Space

, Authors: Mojtaba Haghighatlari, Gaurav Vishwakarma, Mohammad Atif Faiz Afzal, Johannes Hachmann
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8796950.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Tailorable Aqueous-Media Synthesis of Heterogeneous Copper Nanoparticles Hybrids and Application in Selective Oxidation of Benzene

, Authors: Noelia Losada-Garcia, Alba Rodriguez-Otero, Jose M Palomo
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8797799.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Green Exfoliation of Graphite Flakes to Efficiently Synthesize Biographene

, Authors: Noelia Losada-Garcia, Angel Berenguer-Murcia, Diego Cazorla-Amorós, Jose M Palomo
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8797871.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Tuning Organelle Specificity and Photodynamic Therapy Efficiency by Molecular Function Design

, Authors: zhiyang liu, hang zou, zheng zhao, Pengfei Zhang, Guogang shan, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Lei Zheng, Ben Zhong Tang
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8798462.v1
 
Subject: Chemistry
,
Working Paper
, Title:

A Deep Neural Network Model for Packing Density Predictions and its Application in the Study of 1.5 Million Organic Molecules

, Authors: Mohammad Atif Faiz Afzal, Aditya Sonpal, Mojtaba Haghighatlari, Andrew J. Schultz, Johannes Hachmann
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8217758.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Controlled Release of H2S and NO through Air-Stimulated Anion Exchange

, Authors: Shinsuke Ishihara, Nobuo Iyi
Version undefined posted 08 July 2019
Posted
Jul 08, 2019
10.26434/chemrxiv.8798174.v1
 
Subject: Chemistry
,
Working Paper
, Title:

A Photonic pH Sensor Based on Photothermal Spectroscopy

, Authors: Matthew Hartings, Nathan J. Castro, Zeeshan Ahmed
Version undefined posted 09 July 2019
Posted
Jul 09, 2019
10.26434/chemrxiv.8798993.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method

, Authors: Alexander Wade, David Huggins
Version undefined posted 09 July 2019
Posted
Jul 09, 2019
10.26434/chemrxiv.8798972.v1
 
Subject: Chemistry
,
Working Paper
, Title:

The Clinically Used Iron Chelator Deferasirox is an Inhibitor of Epigenetic JumonjiC Domain-Containing Histone Demethylases

, Authors: Manfred Jung, Martin Roatsch, Inga Hoffmann, Martine I. Abboud, Rebecca L. Hancock, Hanna Tarhonskaya, Kuo-Feng Hsu, Sarah E. Wilkins, Tzu-lan Yeh, Kerstin Lippl, Kerstin Serrer, Isabelle Moneke, Theresa D. Ahrens, Dina Robaa, Sandra Wenzler, Henriette Franz, Wolfgang Sippl, Silke Lassmann, Sven Diederichs, Erik Schleicher, Christopher J. Schofield, Akane Kawamura, Roland Schüle
Version undefined posted 09 July 2019
Posted
Jul 09, 2019
10.26434/chemrxiv.7699853.v3
 
Subject: Chemistry
,
Working Paper
, Title:

From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9

, Authors: Whitney L. Petrilli, Gregory Adam, Roman S. Erdmann, Pravien Abeywickrema, Viju Agnani, Xi Ai, Jen Baysarowich, Noel Byrne, John Caldwell, Wonsuk Chang, Edward DiNunzio, Zhe Feng, Rachel Ford, Sookhee Ha, Yongcheng Huang, Brian Hubbard, Jennifer M. Johnston, Michael Kavana, Jean-Marie Lisnock, Rui Liang, Jun Lu, Zhijian Lu, Juncai Meng, Peter Orth, Oksana Palyha, Gopal Parthasarathy, Scott P. Salowe, Sujata Sharma, Jennifer Shipman, Stephen Soisson, Alison Strack, Hyewon Youm, Kake Zhao, Debbie Zinc, Hratch Zokian, George Addona, Karen Akinsanya, James R. Tata, Yusheng Xiong, Jason E. Imbriglio
Version undefined posted 09 July 2019
Posted
Jul 09, 2019
10.26434/chemrxiv.8800085.v1
 
Subject: Chemistry
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Working Paper
, Title:

The Trouble with 1-Octadecene; Polymerization During Nanocrystal Synthesis

, Authors: Evert Dhaene, Jonas Billet, Ellie Bennett, Isabel Van Driessche, Jonathan De Roo
Version undefined posted 09 July 2019
Posted
Jul 09, 2019
10.26434/chemrxiv.8832320.v1
 
Subject: Chemistry
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Working Paper
, Title:

Energy Conservation via Thioesters in a Non-Enzymatic Metabolism-like Reaction Network

, Authors: Elodie Chevallot-Beroux, Jan Gorges, Joseph Moran
Version undefined posted 09 July 2019
Posted
Jul 09, 2019
10.26434/chemrxiv.8832425.v1
 
Subject: Chemistry
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Working Paper
, Title:

Cellulose Separators with Integrated Carbon Nanotube Interlayers for Lithium-Sulfur Batteries: An Investigation into the Complex Interplay Between Cell Components

, Authors: Yu-Chuan Chien, Ruijun Pan, Ming-Tao Lee, Leif Nyholm, Daniel Brandell, Matthew Lacey
Version undefined posted 09 July 2019
Posted
Jul 09, 2019
10.26434/chemrxiv.8835728.v1
 
Subject: Chemistry
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Working Paper
, Title:

A Transferable, Polarisable Force Field for Ionic Liquids

, Authors: Kateryna Goloviznina, José N. Canongia Lopes, Margarida Costa Gomes, Agilio Padua
Version undefined posted 10 July 2019
Posted
Jul 10, 2019
10.26434/chemrxiv.8845526.v2
 
Subject: Chemistry
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Working Paper
, Title:

The Air-Water Interface Stabilises Alpha-Helical Conformations of the Insulin B-Chain

, Authors: David Cheung
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Jul 10, 2019
10.26434/chemrxiv.7556840.v3
 
Subject: Chemistry
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Working Paper
, Title:

Resorcinarene Cavitand Polymers for the Remediation of Halomethanes and 1,4-Dioxane

, Authors: Luke Skala, Anna Yang, Max Justin Klemes, Leilei Xiao, William Dichtel
Version undefined posted 10 July 2019
Posted
Jul 10, 2019
10.26434/chemrxiv.8847839.v1
 
Subject: Chemistry
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Working Paper
, Title:

Enantioselective Recognition of Chiral Guests by the Water-Soluble Chiral Keplerate {Mo132} Spherical Capsule with 30 Inner Lactate Ligands

, Authors: Nancy Watfa, Weimin Xuan, Zoe Sinclair, Robert Pow, Yousef Abul-Haija, De-Liang Long, Leroy Cronin
Version undefined posted 10 July 2019
Posted
Jul 10, 2019
10.26434/chemrxiv.8847923.v1
 
Subject: Chemistry
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Working Paper
, Title:

The Electronic Structure of Water: Pulling Rabbit-Ears out of a Wave Function

, Authors: Yu Liu, Terry J. Frankcombe, Timothy Schmidt
Version undefined posted 10 July 2019
Posted
Jul 10, 2019
10.26434/chemrxiv.8847947.v1
 
Subject: Chemistry
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Working Paper
, Title:

Dealkenylative Thiylation of C(sp3)–C(sp2) Bonds

, Authors: Andrew Smaligo, Ohyun Kwon
Version undefined posted 10 July 2019
Posted
Jul 10, 2019
10.26434/chemrxiv.8847962.v1
 
Subject: Chemistry
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Working Paper
, Title:

Suzuki-Miyaura Cross-Coupling Towards 4-Amino Biphenyl Intermediates

, Authors: Tomasz Jastrząbek, Artur Ulikowski, Rafał Lisiak
Version undefined posted 10 July 2019
Posted
Jul 10, 2019
10.26434/chemrxiv.8850296.v1
 
Subject: Chemistry
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Working Paper
, Title:

Photo-excited Toluidine Blue Inhibits Full-Length Tau Aggregation in Alzheimer’ Disease

, Authors: Tushar Dubey, Nalini Gorantla, Kagepura Chandrashekara, Subashchandrabose Chinnathambi
Version undefined posted 10 July 2019
Posted
Jul 10, 2019
10.26434/chemrxiv.8850086.v1
 
Subject: Chemistry
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Working Paper
, Title:

Eppur Si Riscalda - and yet, It (Just) Heats Up: Further Comments on “Quantifying Hot Carrier and Thermal Contributions in Plasmonic Photocatalysis”

, Authors: Yonatan Sivan, Joshua H. Baraban, Yonatan Dubi
Version undefined posted 10 July 2019
Posted
Jul 10, 2019
10.26434/chemrxiv.8850518.v1
 
Subject: Chemistry
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Working Paper
, Title:

WPTherml: A Python Package for the Design of Materials for Harnessing Heat

, Authors: James F. Varner, Noor Eldabagh, Derek Volta, Reem Eldabagh, Jonathan Foley
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8341046.v2
 
Subject: Chemistry
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Working Paper
, Title:

Sulfamides Direct Radical-Mediated Chlorination of Aliphatic C–H Bonds

, Authors: Melanie Short, Mina Shehata, Matthew Sanders, Jennifer Roizen
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8120654.v3
 
Subject: Chemistry
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Working Paper
, Title:

Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization

, Authors: Daniel Claudino, Nicholas Mayhall
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8846108.v2
 
Subject: Chemistry
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Working Paper
, Title:

Bismuth Substituted Strontium Cobalt Perovskites for Catalyzing Oxygen Evolution

, Authors: Denis Kuznetsov, Jiayu Peng, Livia Giordano, Yuriy Román-Leshkov, Yang Shao-Horn
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8851802.v1
 
Subject: Chemistry
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Working Paper
, Title:

The Analysis of Dissolved Inorganic Carbon in Liquid Using a Microfluidic Conductivity Sensor with Membrane Separation of CO2

, Authors: Mark Tweedie, dan Sun, Durga Gajula, Brian Ward, PAUL MAGUIRE
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8852087.v1
 
Subject: Chemistry
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Working Paper
, Title:

The Electron Localization Function in Excited States: The Case of the Ultra-Fast Proton Transfer of the Salicylidene Methylamine

, Authors: Andrea Echeverri, Tatiana Gómez, Patricio Fuentealba, Boris Maulen, Carlos Cardenas
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8852147.v1
 
Subject: Chemistry
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Working Paper
, Title:

Analysis of Glutamine Deamidation: Products, Pathways, and Kinetics

, Authors: Dylan L. Riggs, Jacob W. Silzel, Yana A. Lyon, Amrik S. Kang, Ryan Julian
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8852246.v1
 
Subject: Chemistry
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Working Paper
, Title:

Thiourea and Guanidine Compounds and their Iridium Complexes in Drug-Resistant Cancer Cell Lines: Structure-Activity Relationships and Direct Luminescent Imaging

, Authors: Samuel J. Thomas, Barbora Balonova, Jindrich Cinatl, Mark Wass, Christopher Serpell, Barry Blight, Martin Michaelis
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8856146.v1
 
Subject: Chemistry
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Working Paper
, Title:

The End of Ice I

, Authors: Daniel R. Moberg, Daniel Becker, Christoph W. Dierking, Florian Zurheide, Bernhard Bandow, Udo Buck, Arpa Hudait, Valeria Molinero, Paesani Lab, Thomas Zeuch
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8856053.v1
 
Subject: Chemistry
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Working Paper
, Title:

Toward Smaller Aqueous-Phase Plasmonic Gold Nanoparticles: High-Stability Thiolate-Protected ~ 4.5 Nm Cores

, Authors: M. Mozammel Hoque, Kathryn M. Mayer, Arturo Ponce, Marcos M. Alvarez, Robert L. Whetten
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8856104.v1
 
Subject: Chemistry
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Working Paper
, Title:

Acid Dissociation in (HX)n(H2O)n Clusters (X = F, Cl, Br, I; N = 2, 3)

, Authors: Alba Vargas-Caamal, Eugenia Dzib, Filiberto Ortiz-Chi, Albeiro Restrepo, Gabriel Merino
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8856419.v1
 
Subject: Chemistry
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Working Paper
, Title:

Divergent Access to Histone Deacetylase Inhibitory Cyclopeptides via Late- Stage Cyclopropane Ring Cleavage Strategy. Short Synthesis of Chlamydocin

, Authors: Gabor Zoltan Elek, Kaur Koppel, Dzmitry Zubrytski, Nele Konrad, Ivar Järving, Margus Lopp, Dzmitry Kananovich
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8858078.v1
 
Subject: Chemistry
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Working Paper
, Title:

Multiple Anti-Kasha Emissions in Transition Metal Complexes

, Authors: Milena Röhrs, Daniel Escudero
Version undefined posted 11 July 2019
Posted
Jul 11, 2019
10.26434/chemrxiv.8858549.v1
 
Subject: Chemistry
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Working Paper
, Title:

Biomimetic Composites with Enhanced Toughening Using Silk Inspired Triblock Proteins and Aligned Nanocellulose Reinforcements

, Authors: Pezhman Mohammadi, A. Sesilja Aranko, Christopher P. Landowski, Olli Ikkala, Wolfgang Wagermaier, Markus Linder
Version undefined posted 12 July 2019
Posted
Jul 12, 2019
10.26434/chemrxiv.8108105.v2
 
Subject: Chemistry
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Working Paper
, Title:

A New Computational Interface for Catalysis

, Authors: Pavlo Kravchenko, Craig Plaisance, David Hibbitts
Version undefined posted 12 July 2019
Posted
Jul 12, 2019
10.26434/chemrxiv.8040737.v4
 
Subject: Chemistry
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Working Paper
, Title:

Covalent-Fragment Screening of Brd4 Identifies a Ligandable Site Orthogonal to the Acetyl-Lysine Binding Sites

, Authors: Michael Olp, Daniel Sprague, Stefan Kathman, Ziyang Xu, Alexandar Statsyuk, Brian Smith
Version undefined posted 12 July 2019
Posted
Jul 12, 2019
10.26434/chemrxiv.8859098.v1
 
Subject: Chemistry
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Working Paper
, Title:

Efficient Copper Catalyzed Multi-component Synthesis of N-acyl amidines via Acyl Nitrenes

, Authors: K.M. van Vliet, Lara H. Polak, Maxime A. Siegler, J.I. van der Vlugt, Célia Fonseca Guerra, Bas de Bruin
Version undefined posted 12 July 2019
Posted
Jul 12, 2019
10.26434/chemrxiv.8859422.v1
 
Subject: Chemistry
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Working Paper
, Title:

Clathrin-Inspired Coating and Stabilization of Liposomes by DNA Self-Assembly

, Authors: Kevin N. Baumann, Luca Piantanida, Javier García-Nafría, Diana Sobota, Kislon Voïtchovsky, Tuomas P. J. Knowles, SILVIA HERNANDEZ AINSA
Version undefined posted 12 July 2019
Posted
Jul 12, 2019
10.26434/chemrxiv.8859017.v1
 
Subject: Chemistry
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Working Paper
, Title:

Nickel-Catalyzed Acylation of Aryl Bromides with Acyl Imidazoles

, Authors: Junming Zhuo, Yong Zhang, Zijian Li, Chao Li
Version undefined posted 12 July 2019
Posted
Jul 12, 2019
10.26434/chemrxiv.8863832.v1
 
Subject: Chemistry
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Working Paper
, Title:

Ni-Catalyzed Conversion of Enol Triflates to Alkenyl Halides

, Authors: Julie Hofstra, Kelsey Poremba, Alex M. Shimazono, Sarah Reisman
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8853056.v1
 
Subject: Chemistry
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Working Paper
, Title:

Structural Analysis of Ligand Protected Smaller Metallic Nanocrystals by Atomic Pair Distribution Function Under Precession Electron Diffraction

, Authors: M. Mozammel Hoque, Sandra Vergara, Partha P. Das, Daniel Ugarte, Ulises Santiago, Chanaka Kumara, Robert L. Whetten, Amala Dass, Arturo Ponce
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8859572.v1
 
Subject: Chemistry
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Working Paper
, Title:

Systematic Screening of DMOF-1 with NH2, NO2, Br and Azobenzene Functionalities for Elucidation of Carbon Dioxide and Nitrogen Separation Properties

, Authors: Mingrou Xie, Nicholaus Prasetya, Bradley P. Ladewig
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8862239.v1
 
Subject: Chemistry
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Working Paper
, Title:

Real-Time in Situ Monitoring of Particle and Structure Evolution in Mechanochemical Synthesis of UiO-66 Metal-Organic Framework

, Authors: Luzia S. Germann, Athanassios D. Katsenis, Igor Huskić, Patrick A. Julien, Krunoslav Uzarevic, Martin Etter, Omar K. Farha, Tomislav Friscic, Robert E. Dinnebier
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8862254.v1
 
Subject: Chemistry
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Working Paper
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Towards a Rational Design of Laser-Coolable Molecules: Insights from Equation-of-Motion Coupled-Cluster Calculations

, Authors: Maxim Ivanov, Felix Bangerter, Anna I. Krylov
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8862650.v1
 
Subject: Chemistry
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Working Paper
, Title:

Catalytic Resonance Theory: SuperVolcanoes, Catalytic Molecular Pumps, and Oscillatory Steady State

, Authors: M. Alexander Ardagh, Turan Birol, Qi Zhang, Omar Abdelrahman, Paul Dauenhauer
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8862677.v1
 
Subject: Chemistry
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Working Paper
, Title:

Green Light Powered Molecular State Motor Enabling Eight-Shaped Unidirectional Rotation

, Authors: Aaron Gerwien, Peter Mayer, Henry Dube
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8863517.v1
 
Subject: Chemistry
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Working Paper
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Computational Study of the Ro-Vibrational Spectrum of CO-CO2

, Authors: Eduardo Castro-Juárez,, Xiaogang Wang, Tucker Carrington, Ernesto Quintas Sanchez, Dawes, Richard
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8863823.v1
 
Subject: Chemistry
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Working Paper
, Title:

Uncertainty Estimates for Magnetic Relaxation Times and Magnetic Relaxation Parameters

, Authors: Daniel Reta, Nicholas Chilton
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8863904.v1
 
Subject: Chemistry
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Working Paper
, Title:

Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation

, Authors: Kaitlyn Dwelle, Adam Willard
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8865056.v1
 
Subject: Chemistry
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Working Paper
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Charting Hydrogen Bond Anisotropy

, Authors: Diogo Santos-Martins, Stefano Forli
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8865944.v1
 
Subject: Chemistry
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Working Paper
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Theoretical Understanding of the Thermodynamics and Interactions in Transcriptional Regulator TtgR-Ligand Binding

, Authors: Zhaoxi Sun, Xiaohui Wang, John Z. H. Zhang
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8866250.v1
 
Subject: Chemistry
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Working Paper
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Pan-Specific and Partially Selective Dye-Labeled Peptidic Inhibitors of the Polycomb Paralog Proteins

, Authors: Natalia Milosevich, James McFarlane, Michael Gignac, Janessa Li, Tyler Brown, Chelsea Wilson, Lindsay Devorkin, Caitlin Croft, Rebecca Hof, Irina Paci, Julian Lum, Fraser Hof
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8866295.v1
 
Subject: Chemistry
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Working Paper
, Title:

Fast Ring-Opening of an Intermediary α-Stannyl-β-Cyclopropylvinyl Radical Does Not Support Formation of an α-Stannylvinyl Cation in the O-Directed Free Radical Hydrostannation of Dialkyl Acetylenes

, Authors: Hamish A. Watson, Soraya Manaviazar, Hannah G. Steeds, Karl Hale
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8867651.v1
 
Subject: Chemistry
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Working Paper
, Title:

The Effects of Benzene Substituents and Intermediate Linkage on Local Anesthetic Effectiveness

, Authors: Vikas Bommineni
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8868476.v1
 
Subject: Chemistry
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Working Paper
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[3+2] Fragmentation of a Pentaphosphido Ligand by Cyanide

, Authors: Christian M. Hoidn,, Thomas M. Maier, Karolina Trabitsch, Jan J. Weigand, Robert Wolf
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8868701.v1
 
Subject: Chemistry
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Working Paper
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The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

, Authors: Arni Sturluson, Melanie T. Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colon, Yongchul Chung, Daniel Siderius, Cory Simon
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.7854980.v2
 
Subject: Chemistry
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Working Paper
, Title:

Fast, Efficient Fragment-Based Coordinate Generation for Open Babel

, Authors: Naruki Yoshikawa, Geoffrey Hutchison
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.7791947.v2
 
Subject: Chemistry
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Working Paper
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State Selective Dynamics of TiO2 Charge Carrier Trapping and Recombination

, Authors: Yu Zhang, Daniel T. Payne, Chi L. Pang, Cephise Cacho, Richard T. Chapman, Emma Springate, Helen Fielding, Geoff Thornton
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8574416.v2
 
Subject: Chemistry
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Working Paper
, Title:

Non-Directed, Copper Catalyzed Benzylic C-H Amination Avoiding Substrate Excess

, Authors: Anqi Wang, Cristina C. DeOliveira, Marion Emmert
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.8792243.v3
 
Subject: Chemistry
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Working Paper
, Title:

Where Do the Ions Reside in a Highly Charged Droplet?

, Authors: Victor Kwan, Anatoly Malevanets, Styliani Consta
Version undefined posted 15 July 2019
Posted
Jul 15, 2019
10.26434/chemrxiv.7994309.v2
 
Subject: Chemistry
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Working Paper
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Ligand-Enabled β-C(sp3)–H Lactonization: A Stepping Stone for General and Practical β-C–H Functionalizations

, Authors: Zhe Zhuang, jin-quan yu
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8869328.v1
 
Subject: Chemistry
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Working Paper
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Reducing the Pore Size of Covalent Organic Frameworks in Thin-Film Composite Membranes Enhances Solute Rejection

, Authors: Amanda Corcos, Gabrielle Levato, Zhiwei Jiang, Austin Evans, Andrew Livingston, Benito Marinas, William Dichtel
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8870693.v1
 
Subject: Chemistry
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Working Paper
, Title:

Experimental Strategies for Avoiding Saturation Effects in ESI-MS

, Authors: Alan Wei, Anuj Joshi, Yuxuan Chen, J Scott McIndoe
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8872487.v1
 
Subject: Chemistry
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Working Paper
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Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching

, Authors: Xiaoliang Pan, Pengfei Li, Junming Ho, Jingzhi Pu, Ye Mei, Yihan Shao
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8869412.v1
 
Subject: Chemistry
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Working Paper
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Cysteine-To-Lysine Transfer Antibody Fragment Conjugation

, Authors: Nafsika Forte, Irene Benni, Kersti Karu, Vijay Chudasama, James R. Baker
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8870077.v1
 
Subject: Chemistry
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Working Paper
, Title:

Methane Activation by CoOₘⁿ⁺ (n = 0, 1, 2; m= 1, 2): Reactivity Parameters, Electronic Properties and Binding Energy Analysis

, Authors: Teodorico Ramalho
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8870183.v1
 
Subject: Chemistry
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Working Paper
, Title:

Distinguishing Biomolecular Pathways and Metastable States

, Authors: Antonio Bento Oliveira Junior, Huan Yang, Paul Charles Whitford, Vitor Barbanti Pereira Leite
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8872505.v1
 
Subject: Chemistry
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Working Paper
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Selective Staining and Quantification of Intracellular Lipid Droplets with CBD-Fluor, a New and Versatile Push-Pull Fluorophore

, Authors: S. Israel Suarez, Caroline C. Warner, Heather Brown-Harding, andrea thooft, Brett VanVeller, John Lukesh
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8872634.v1
 
Subject: Chemistry
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Working Paper
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Proteome-Wide Survey Reveals Norbornene Is Complementary to Dimedone and Related Nucleophilic Probes for Cysteine Sulfenic Acid

, Authors: Lisa Alcock, Maike Langini, Kai Stühler, Marc Remke, Michael Perkins, Gonçalo Bernardes, Justin Chalker
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8874077.v1
 
Subject: Chemistry
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Working Paper
, Title:

Modular Synthesis of Functionalized Butenolides by Oxidative Furan Fragmentation

, Authors: Jiajing Bao, Hailong Tian, Peicheng Yang, Jiachen Deng, Jinghan Gui
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8874455.v1
 
Subject: Chemistry
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Working Paper
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Ultralong Room Temperature Phosphorescence from Purely Organic Cluster Excitons

, Authors: Xuepeng Zhang, Lili Du, Weijun Zhao, zheng zhao, Xuewen He, Peng Fei Gao, Parvej Alam, Jacky W. Y. Lam, David Lee Phillips, Guoqing Zhang, Ben Zhong Tang
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8874374.v1
 
Subject: Chemistry
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Working Paper
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Exploring the Chemical Space in Search for Improved Azoheteroarene-Based Photoswitches

, Authors: Sergi Vela, Constantin Kruger, Clemence Corminboeuf
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8874992.v1
 
Subject: Chemistry
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Working Paper
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A X-ray Excitable Vibrational AIE System Based on Platinum (II) Salts

, Authors: zheng zhao, Zaiyu Wang, Javad Tavakoli, Chen Peng, Yu Xiong, Youhong Tang, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8796098.v2
 
Subject: Chemistry
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Working Paper
, Title:

Tracking the Metal-Centered Triplet in Photoinduced Spin Crossover of Fe(phen)32+ with Tabletop Femtosecond M-edge XANES

, Authors: Kaili Zhang, Ryan Ash, Gregory S Girolami, Josh Vura-Weis
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.26434/chemrxiv.8259011.v2
 
Subject: Politics and International Relations
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APSA Graduate Placement Report: Analysis of Political Science Placements for 2017-2018

, Authors: Erin McGrath, Megan Davis
Version undefined posted 16 July 2019
Posted
Jul 16, 2019
10.33774/apsa-2019-55da7
 
Subject: Chemistry
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Working Paper
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Towards Academic Drug Development Guidelines

, Authors: Christopher Southan
Version undefined posted 17 July 2019
Posted
Jul 17, 2019
10.26434/chemrxiv.8869574.v2
 
Subject: Chemistry
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Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields

, Authors: James McDonagh, Ardita Shkurti, David J. Bray, Richard L. Anderson, Edward O. Pyzer-Knapp
Version undefined posted 17 July 2019
Posted
Jul 17, 2019
10.26434/chemrxiv.8910815.v1
 
Subject: Chemistry
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Working Paper
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Synthesis and Properties of a Compositional Series of MIL-53(Al) Metal-Organic Framework Crystal-Glass Composites

, Authors: Christopher W. Ashling, Duncan Johnstone, Remo Widmer, Jingwei Hou, Sean M. Collins, Adam Sapnik, Alice Bumstead, Paul A. Midgley, Philip A. Chater, David A. Keen, Thomas Bennett
Version undefined posted 17 July 2019
Posted
Jul 17, 2019
10.26434/chemrxiv.8921765.v1
 
Subject: Chemistry
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Working Paper
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Structurally Diverse Covalent Triazine-based Framework Materials for Photocatalytic Hydrogen Evolution from Water

, Authors: Christian B. Meier, Rob Clowes, Enrico Berardo, Kim Jelfs, Martijn Zwijnenburg, Seb Sprick, Andrew I. Cooper
Version undefined posted 17 July 2019
Posted
Jul 17, 2019
10.26434/chemrxiv.8938211.v1
 
Subject: Chemistry
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Working Paper
, Title:

Functionalization of Pentaphosphorus Cations via Complexation

, Authors: Anup K. Adhikari, Christoph G. P. Ziegler, Kai Schwedtmann, clemens taube, Jan J. Weigand, Robert Wolf
Version undefined posted 17 July 2019
Posted
Jul 17, 2019
10.26434/chemrxiv.8940083.v1
 
Subject: Chemistry
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Working Paper
, Title:

Aggregation-Induced Nonlinear Optical Effects of AIEgen Nanocrystals for Ultra-Deep in Vivo Bio-Imaging

, Authors: Zheng Zheng, Dongyu Li, zhiyang liu, Hui-Qing Peng, Herman H.-Y. Sung, Ryan Tsz Kin Kwok, Ian Duncan Williams, Jacky W. Y. Lam, Jun Qian, Ben Zhong Tang
Version undefined posted 17 July 2019
Posted
Jul 17, 2019
10.26434/chemrxiv.8940398.v1
 
Subject: Chemistry
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Working Paper
, Title:

Catalyst Design for Highly Efficient Base-Free Carbon Dioxide Hydrogenation to Formic Acid

, Authors: Andreas Weilhard, Kevin Salzmann, Jairton Dupont, Martin Albrecht, Victor Sans
Version undefined posted 17 July 2019
Posted
Jul 17, 2019
10.26434/chemrxiv.8942678.v1
 
Subject: Chemistry
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Working Paper
, Title:

Loading Dependent Structural Model of Polymeric Micelles by Solid-State NMR

, Authors: Ann-Christin Pöppler, Michael M Lübtow, Jonas Schlauersbach, Johannes Wiest, Lorenz Meinel, Robert Luxenhofer
Version undefined posted 17 July 2019
Posted
Jul 17, 2019
10.26434/chemrxiv.8943251.v1
 
Subject: Chemistry
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Working Paper
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A “Simple” Donor-Acceptor AIEgen with Multi-Stimuli Responsive Behavior

, Authors: Jing Zhang, Aisen Li, hang zou, Peng Junhui, Jiali Guo, Wenjie Wu, Haoke Zhang, Jun Zhang, Xinggui Gu, Weiqing Xu, Xu Shuping, Sheng Hua Liu, Anjun Qin, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 18 July 2019
Posted
Jul 18, 2019
10.26434/chemrxiv.8792033.v1
 
Subject: Chemistry
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Working Paper
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Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

, Authors: Lee-Ping Wang, Chenchen Song
Version undefined posted 18 July 2019
Posted
Jul 18, 2019
10.26434/chemrxiv.8217362.v2
 
Subject: Chemistry
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Working Paper
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Difluoro-Substituted bicyclo[1.1.1]pentanes as Novel Motifs for Medicinal Chemistry: Design, Synthesis and Characterization

, Authors: Roman Bychek, Valeriia Hutskalova, Julia Bas, Olga A. Zaporozhets, Sergei Zozulya, Vadim Levterov, Pavel Mykhailiuk
Version undefined posted 18 July 2019
Posted
Jul 18, 2019
10.26434/chemrxiv.8943389.v1
 
Subject: Chemistry
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Working Paper
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Rapid Visualization of Chemically Related Compounds Using Kendrick Mass Defect as a Filter in Mass Spectrometry Imaging

, Authors: Christopher Kune, Andréa Mc Cann, Raphaël La Rocca, Anthony Arguelles Arias, Mathieu Tiquet, Daan van Kruining, Pilar Martinez-Martinez, Marc Ongena, Gauthier Eppe, Loïc Quinton, Johann Far, Edwin De Pauw
Version undefined posted 18 July 2019
Posted
Jul 18, 2019
10.26434/chemrxiv.8206349.v2
 
Subject: Chemistry
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Working Paper
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Rh(III)-Catalyzed Coupling of N-Chloroimines with α-Diazo-α-Phosphonoacetates for Skeleton-Oriented Synthesis of 2H-Isoindoles

, Authors: Bing Qi, Lei Li, Qi Wang, Wenjing Zhang, Lili Fang, Jin Zhu
Version undefined posted 18 July 2019
Posted
Jul 18, 2019
10.26434/chemrxiv.8937017.v2
 
Subject: Chemistry
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Working Paper
, Title:

Rethinking Basic Concepts - Hydrogenation of Alkenes Catalyzed by Bench-Stable Alkyl Mn(I) Complexes

, Authors: Stefan Weber, Berthold Stöger, Luis F. Veiros, Karl Kirchner
Version undefined posted 18 July 2019
Posted
Jul 18, 2019
10.26434/chemrxiv.8943560.v1
 
Subject: Chemistry
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Working Paper
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Improvement of Oxidative Stability and Microbial Shelf Life of Vanilla Cake by Coconut Oil Meal and Sesame Oil Meal Phenolic Extracts

, Authors: Chathuri Senanayake, Harshani Algama, Ruwani Wimalasekara, W. N. M. T. D. N. Weerakoon, Nimanthi Jayathilaka, Kapila Seneviratne
Version undefined posted 18 July 2019
Posted
Jul 18, 2019
10.26434/chemrxiv.8943878.v1
 
Subject: Chemistry
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Working Paper
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Commercially Available Tin(II) Halides as Catalysts for the Dihydroboration of Carbodiimides

, Authors: Pritam Mahawar,, Dhirendra Yadav, Dharmendra Singh, Mahendra Kumar Sharma, Selvarajan Nagendran
Version undefined posted 18 July 2019
Posted
Jul 18, 2019
10.26434/chemrxiv.8944970.v1
 
Subject: Chemistry
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Working Paper
, Title:

A Glycal-Based Photoaffinity Probe That Enriches Sialic Acid Binding Proteins

, Authors: Peter Thuy-Boun, Dennis Wolan
Version undefined posted 18 July 2019
Posted
Jul 18, 2019
10.26434/chemrxiv.8947397.v1
 
Subject: Chemistry
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Working Paper
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An In-Depth Mechanistic Study of Ru Catalysed Aqueous Methanol Dehydrogenation and Prospects for Future Catalyst Design

, Authors: Nitish Govindarajan, V. Sinha, Monica Trincado, Hansjörg Grützmacher, E.J. Meijer, Bas de Bruin
Version undefined posted 18 July 2019
Posted
Jul 18, 2019
10.26434/chemrxiv.8947427.v1
 
Subject: Chemistry
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Working Paper
, Title:

Liquid Flow and Control Without Solid Walls

, Authors: Peter Dunne, Takuji Adachi, Alessandro Sorrenti, J.M.D. Coey, Bernard Doudin, Thomas Hermans, Arvind Dev, Lucas Giacchetti, Anne Bonnin, Catherine Bourdon, Pierre Mangin
Version undefined posted 19 July 2019
Posted
Jul 19, 2019
10.26434/chemrxiv.7207001.v2
 
Subject: Chemistry
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Working Paper
, Title:

Reducing Radiation Damage in Soft Matter with Femtosecond Timed Single-Electron Packets

, Authors: Elisah VandenBussche, David Flannigan
Version undefined posted 19 July 2019
Posted
Jul 19, 2019
10.26434/chemrxiv.8079755.v2
 
Subject: Chemistry
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Working Paper
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Aggregation-Induced Emission Luminogen: The New Perspective in Photo-Degradation of Organic Pollution

, Authors: Xing Feng, Ying Li, Zhen Hu, Qingsong Wang, mengsi chem, Haoke Zhang, Miaomiao Kang, zheng zhao, Md. Monarul Islam, Jun Zhang, Ye Xiao, Menglong Zhang, Carl Redshaw, Qing Chen, Sheng Xie, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 19 July 2019
Posted
Jul 19, 2019
10.26434/chemrxiv.8948534.v1
 
Subject: Chemistry
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Working Paper
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Photoluminescence Emission Induced by Localized States in Halide Passivated Colloidal Two-Dimensional WS2 Nanoflakes

, Authors: Rosanna Mastria, Anna Loiudice, Jan Vávra, Concetta Nobile, Riccardo Scarfiello, P. Davide Cozzoli, Nicola Sestu, Daniela Marongiu, Francesco Quochi, Raffaella Buonsanti, Michele Saba, Arrigo Calzolari, Aurora Rizzo
Version undefined posted 19 July 2019
Posted
Jul 19, 2019
10.26434/chemrxiv.8948831.v1
 
Subject: Chemistry
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Working Paper
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Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions I. A Shared-Orbital Implementation

, Authors: Yunwen Tao, Zheng Pei, Nicole Bellonzi, Yuezhi Mao, zhu zou, Wanzhen Liang, Zhibo Yang, Yihan Shao
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8869406.v2
 
Subject: Chemistry
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Working Paper
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Facile Synthesis of Formate-Functionalized Graphene Quantum Dots

, Authors: Jonathan Bruce, Jude Clapper
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.7866164.v3
 
Subject: Chemistry
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Working Paper
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Functionalized Azetidines Via Visible Light-Enabled Aza Paternò-Büchi Reactions

, Authors: Marc R. Becker, Alistair D. Richardson, Corinna S. Schindler
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.7218272.v3
 
Subject: Chemistry
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Working Paper
, Title:

Systematic Exploration of the Mechanical Properties of 13,621 Inorganic Compounds

, Authors: Siwar Chibani, François-Xavier Coudert
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.7959110.v2
 
Subject: Chemistry
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Working Paper
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6-(N,N-Dimethylamino)fulvene: A Potential Precursor for a New Class of Fingermark Detection Reagents for Paper Surfaces

, Authors: Jason Wells, Zachary Parsons, Renee Jelly, Alan Payne, Simon W. Lewis
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.7269287.v3
 
Subject: Chemistry
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Working Paper
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Bilingual Peptide Nucleic Acids: Encoding the Languages of Nucleic Acids and Proteins in a Single Self-Assembling Biopolymer

, Authors: Colin Swenson, Arventh Velusamy, Hector Argueta-Gonzalez, Jennifer Heemstra
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8969861.v1
 
Subject: Chemistry
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Working Paper
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Symmetry-Adapted Perturbation Theory Decomposition of the Reaction Force: Insights into Substituent Effects Involved in Hemiacetal Formation Mechanisms

, Authors: Wallace Derricotte
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8956919.v1
 
Subject: Chemistry
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Working Paper
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One-Dimensional Pnictogen Allotropes Inside Single-Wall Carbon Nanotubes

, Authors: Martin Hart, Ji Chen, Angelos Michaelides, Andrea Sella, Milo Shaffer, Christoph Salzmann
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8959538.v1
 
Subject: Chemistry
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Working Paper
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Thermal Stability of N-Heterocycle-Stabilized Iodanes – A Systematic Investigation

, Authors: Andreas Boelke, Yulia A. Vlasenko, Mekhman S. Yusubov, Boris Nachtsheim, Pavel Postnikov
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8964848.v1
 
Subject: Chemistry
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Working Paper
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High-Performance Group Transfer Catalysis by Copper Complex with Redox-Active Ligand in an Entatic State

, Authors: Yufeng Ren, Jeremy Forte, Khaled Cheaib, Nicolas Vanthuyne, Louis Fensterbank, Hervé Vezin, Maylis Orio, Sébastien Blanchard, Marine DESAGE-EL MURR
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8965475.v1
 
Subject: Chemistry
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Working Paper
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Pd(0)-Catalyzed Directed syn-1,2-Carboboration and -Silylation: Alkene Scope, Applications in Dearomatization, and Stereocontrol via a Chiral Auxiliary

, Authors: Zhen Liu, Jiahao Chen, Xiaohan Li, Yang Gao, John Coombs, Matthew Goldfogel, Keary Engle
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8865143.v2
 
Subject: Chemistry
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Working Paper
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Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

, Authors: Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Laura Gagliardi
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8965973.v1
 
Subject: Chemistry
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Working Paper
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Parallel Charge-Transfer Mechanisms Allow for Diversifying the Choices for Photoredox Catalysts

, Authors: Katarzyna Goliszewska, Katarzyna Rybicka-Jasińska, John A. Clark, Valentine I. Vullev, Dorota Gryko
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8966048.v1
 
Subject: Chemistry
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Working Paper
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Structural Characterization of Agonist Binding to A3 Adenosine Receptor through Biomolecular Simulations and Mutagenesis Experiments

, Authors: Dimitrios Stamatis, Panagiotis Lagarias, Kerry Barkan, Eleni Vrontaki, Graham Ladds, Antonios Kolocouris
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8967944.v1
 
Subject: Chemistry
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Working Paper
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Influenza A M2 Spans the Membrane Bilayer, Perturbs its Organization and Differentiates the Effect of Amantadine and Spiro[pyrrolidine-2,2'-adamantane] AK13 on Lipids

, Authors: Athina Konstantinidi, Maria Chountoulesi, Nikolaos Naziris, Barbara Sartori, Heinz Amenitsch, Gregor Mali, Tomaz Cendak, Maria Plakantonaki, Iro Triantafyllakou, Theodore Tselios, Costas Demetzos, David Busath, Thomas Mavromoustakos, Antonios Kolocouris
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8969678.v1
 
Subject: Chemistry
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Working Paper
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A Robust, Porous and Solution-Processable Molecular Crystal Containing Multiple Donor-Acceptor Units

, Authors: Shengxian Cheng, Xiaoxia Ma,, Yonghe He, Jun He, Matthias Zeller, Zhengtao Xu
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8969684.v1
 
Subject: Chemistry
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Working Paper
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Pseudo-Equilibrium Equation of Calcium Phosphate Precipitation from Aqueous Solution

, Authors: Hong-Xing Fan, Bao-Di Gou, Yu-Xi Gao, Gang Wu, Tian-Lan Zhang
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8969768.v1
 
Subject: Chemistry
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Working Paper
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Density Functional Approximations for Consistent Spin and Oxidation States of Oxoiron Complexes

, Authors: Filip Vlahovic, Maja Gruden, Stepan Stepanović, Marcel Swart
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8969741.v1
 
Subject: Chemistry
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Working Paper
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Rational Design of Surface Modified TiO2 with Alkaline Earth Oxides (Mg2+, Ca2+) for the Oxygen Evolution Reaction

, Authors: Ana I. Becerro, Stephen Rhatigan, Michael Nolan, Gerardo Colon
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8970755.v1
 
Subject: Chemistry
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Working Paper
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Organo Metal Halide Perovskites Effective Ly Photosensitize the Production of Singlet Oxygen (1Δg)

, Authors: XIan-Fu Zhang, Baomin Xu
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8965436.v1
 
Subject: Chemistry
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Working Paper
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Area-Selective Atomic Layer Deposition of Noble Metals: Polymerized Fluorocarbon Layers as Effective Growth Inhibitors

, Authors: Petro Deminskyi, Ali Haider, Hamit Eren, Talha Masood Khan, Necmi Biyikli
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8970470.v3
 
Subject: Chemistry
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Working Paper
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Thiol-Methylsulfone Based Hydrogels: Enhanced Control on Gelation Kinetics for 3D Cell Encapsulation

, Authors: Julieta Paez, Aleeza Farrukh, Małgorzata K. Włodarczyk-Biegun, Aránzazu del Campo
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.8971136.v1
 
Subject: Chemistry
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Working Paper
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Measuring Reaction Rate Constant in Individual Cells to Facilitate Accurate Analysis of Cell-Population Heterogeneity

, Authors: Vasilij Koshkin, Sven Kochmann, Apinaya Sorupanathan, Chun Peng, Laurie E. Ailles, Geoffrey Liu, Sergey N. Krylov
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.7051895.v2
 
Subject: Chemistry
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Working Paper
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Quantitative Characterization of Molecular-Stream Separation

, Authors: Sven Kochmann, Sergey N. Krylov
Version undefined posted 22 July 2019
Posted
Jul 22, 2019
10.26434/chemrxiv.6279296.v2
 
Subject: Chemistry
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Working Paper
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Accurate Kd via Transient Incomplete Separation

, Authors: Nicolas Sisavath, Jean Luc Rukundo, J.C. Yves Le Blanc, Victor A. Galievsky, Jiayin Bao, Sven Kochmann, Alexander S. Stasheuski, Sergey N. Krylov
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.7607078.v2
 
Subject: Chemistry
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Working Paper
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Non-Aqueous Continuous-Flow Electrophoresis (NACFE): Separation Complement for Continuous-Flow Organic Synthesis

, Authors: Nikita A. Ivanov, Yimo Liu, Sven Kochmann, Sergey N. Krylov
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.7840937.v3
 
Subject: Chemistry
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Working Paper
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Demystifying the Soai Reaction

, Authors: Soumitra Athavale, Adam Simon, Kendall N. Houk, Scott Denmark
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.8979845.v1
 
Subject: Chemistry
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Working Paper
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Multivalent Cluster Nanomolecules for Inhibiting Protein-Protein Interactions

, Authors: Elaine A. Qian, Yanxiao Han, Marco Messina, Heather D. Maynard, Petr Král, Alexander Spokoyny
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.8980574.v1
 
Subject: Chemistry
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Working Paper
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Engaging Aldehydes in CuH-Catalyzed Reductive Coupling Reactions: Stereoselective Allylation from 1,3-Diene Pronucleophiles

, Authors: Chengxi Li, Kwangmin Shin, Richard Liu, Stephen L. Buchwald
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.8977673.v1
 
Subject: Chemistry
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Working Paper
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Simultaneous Evaluation of Multiple Microarray Surface Chemistries Through Real-Time Interferometric Imaging

, Authors: Elisa Chiodi, Laura Sola, Dario Brambilla, Marina Cretich, Allison Marn, M. Selim Ünlü, Marcella Chiari
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.8976347.v1
 
Subject: Chemistry
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Working Paper
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Modeling Interfacial Electron Transfer in the Double Layer: The Interplay Between Electrode Coupling and Electrostatic Driving

, Authors: Aditya Limaye, Adam Willard
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.8976881.v1
 
Subject: Chemistry
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Working Paper
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Targeted Covalent Inhibition of Telomerase

, Authors: Rick Betori, Yue Liu, Ding Wu, Rama Mishra, Scott Cohen, Stephen J. Kron, Karl Scheidt
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.8977457.v1
 
Subject: Chemistry
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Working Paper
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Irreversible HIV-1 Inactivation Employing a Small Molecule Dual-Action Virolytic Entry Inhibitor Strategy

, Authors: Althea Gaffney, Aakansha Nangarlia, Steven Gossert, Adel A. Rashad, Alamgir Hossain, Cameron Abrams, Amos B. Smith III, Irwin M. Chaiken
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.8966363.v1
 
Subject: Chemistry
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Working Paper
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Copper-mediated selenazolidine deprotection enables one-pot chemical synthesis of challenging proteins

, Authors: Zhenguang Zhao, Norman Metanis
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.8964776.v1
 
Subject: Chemistry
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Working Paper
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Insights into the Formation Mechanism of CdSe Nanoplatelets Using in situ X-ray Scattering

, Authors: Nicolo Castro, Cécile Bouet, Sandrine Ithurria, Nicolas Lequeux, Doru Constantin, Pierre Levitz, Diego Pontoni, Benjamin Abécassis
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.8299382.v2
 
Subject: Chemistry
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Working Paper
, Title:

Development and Validation of the QUBE Protein Force Field

, Authors: Alice Allen, Michael J. Robertson, Michael C. Payne, Daniel Cole
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.7565222.v3
 
Subject: Chemistry
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Working Paper
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Reusable Chemically-Micropatterned Substrates via Sequential Photoinitiated Thiol-Ene Reactions as Template for Perovskite Thin-Film Microarrays

, Authors: Kurt Waldo E. Sy Piecco, Juvinch R. Vicente, Joseph R. Pyle, David C. Ingram, Martin E. Kordesch, Jixin Chen
Version undefined posted 23 July 2019
Posted
Jul 23, 2019
10.26434/chemrxiv.8966297.v2
 
Subject: Chemistry
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Working Paper
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From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting

, Authors: Rebecca L. Greenaway, Valentina Santolini, Angeles Pulido, Marc A. Little, Ben M. Alston, Michael Briggs, Graeme Day, Andrew I. Cooper, Kim Jelfs
Version undefined posted 24 July 2019
Posted
Jul 24, 2019
10.26434/chemrxiv.8984009.v1
 
Subject: Chemistry
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Working Paper
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An Integrated Cleanroom Process for the Vapor Phase Deposition of Large-Area Zeolitic Imidazolate Framework Thin Films

, Authors: Alexander John Cruz, Ivo Stassen, Mikhail Krishtab, Kristof Marcoen, Timothée Stassin, Sabina Rodríguez-Hermida, Joan Teyssandier, Sven Pletincx, Rhea Verbeke, Víctor Rubio-Giménez, Sergio Tatay, Carlos Martí-Gastaldo, Johan Meersschaut, Philippe Vereecken, Steven De Feyter, Tom Hauffman, Rob Ameloot
Version undefined posted 24 July 2019
Posted
Jul 24, 2019
10.26434/chemrxiv.8984099.v1
 
Subject: Chemistry
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Working Paper
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Highly Enantioselective Catalytic Allylboration of Ketiminoesters: Practical and Scalable Synthesis of α-Fully-Substituted Amino Esters

, Authors: Urmibhusan Bhakta, Padmanabha V. Kattamuri, Juha H. Siitonen, Lawrence B. Alemany, Laszlo Kurti
Version undefined posted 24 July 2019
Posted
Jul 24, 2019
10.26434/chemrxiv.8984111.v1
 
Subject: Chemistry
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Working Paper
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Dopant Selection Strategy for High Quality Factor LSPR from Doped Metal Oxide Nanocrystals

, Authors: Bharat Tandon, Sandeep Ghosh, Delia Milliron
Version undefined posted 24 July 2019
Posted
Jul 24, 2019
10.26434/chemrxiv.8985731.v1
 
Subject: Chemistry
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Working Paper
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Copper Hydride-Catalyzed Enantioselective Synthesis of Axially Chiral 1,3-Disubstituted Allenes

, Authors: Liela Bayeh, Stephen L. Buchwald
Version undefined posted 24 July 2019
Posted
Jul 24, 2019
10.26434/chemrxiv.8985716.v1
 
Subject: Chemistry
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Working Paper
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The Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin

, Authors: Peng He, Sheila Sarkar, Emilio Gallicchio, Tom Kurtzman, Lauren Wickstrom
Version undefined posted 24 July 2019
Posted
Jul 24, 2019
10.26434/chemrxiv.8983715.v1
 
Subject: Chemistry
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Working Paper
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Pd-Catalyzed Dearomative Three-Component Reaction of Bromoarenes with Diazo Compounds and Allylborates

, Authors: Masaaki Komatsuda, Hiroki Kato, Kei Muto, Junichiro Yamaguchi
Version undefined posted 25 July 2019
Posted
Jul 25, 2019
10.26434/chemrxiv.8989130.v1
 
Subject: Chemistry
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Working Paper
, Title:

Computational Screening for Nested Organic Cage Complexes

, Authors: Enrico Berardo, Rebecca L. Greenaway, Marcin Miklitz, Andrew I. Cooper, Kim Jelfs
Version undefined posted 25 July 2019
Posted
Jul 25, 2019
10.26434/chemrxiv.9028004.v1
 
Subject: Chemistry
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Working Paper
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Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

, Authors: Ernest Awoonor-Williams, William Isley, Stephen Dale, Erin Johnson, Haibo Yu, Axel Becke, Benoît Roux, Christopher Rowley
Version undefined posted 25 July 2019
Posted
Jul 25, 2019
10.26434/chemrxiv.8061845.v2
 
Subject: Chemistry
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Working Paper
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Electrophysiological Characterization of Transport Across Outer Membrane Channels from Gram-Negative Bacteria in Their Native Environment

, Authors: Jiajun Wang, Rémi Terrasse, Jayesh Arun Bafna, Lorraine Benier, Mathias Winterhalter
Version undefined posted 25 July 2019
Posted
Jul 25, 2019
10.26434/chemrxiv.8282204.v2
 
Subject: Politics and International Relations
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Working Paper
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Theorizing How Ethnoreligious Conflicts Rise and Remain

, Authors: Michael Magcamit
Version undefined posted 25 July 2019
Posted
Jul 25, 2019
10.33774/apsa-2019-6effh
 
Subject: Politics and International Relations
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Working Paper
, Title:

Imagined Insecurities in Imagined Communities: Manufacturing the Ethnoreligious ‘Others’ as Security Threats

, Authors: Michael Magcamit
Version undefined posted 25 July 2019
Posted
Jul 25, 2019
10.33774/apsa-2019-n8ohs
 
Subject: Chemistry
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Working Paper
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Band Gap Modulation in Zirconium-Based Metal-Organic Frameworks by Defect Engineering

, Authors: Marco Taddei, Giulia M. Schukraft, Michael E. A. Warwick, Davide Tiana, Matthew McPherson, Daniel R. Jones, Camille Petit
Version undefined posted 25 July 2019
Posted
Jul 25, 2019
10.26434/chemrxiv.8143319.v2
 
Subject: Chemistry
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Working Paper
, Title:

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

, Authors: Bella Grigorenko, Igor Polyakov, Anna I. Krylov, Alexander Nemukhin
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9033953.v1
 
Subject: Chemistry
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Working Paper
, Title:

β-Fluorofentanyls are pH-Sensitive Mu Opioid Receptor Agonists

, Authors: Ricardo Rosas, Jr., Xi-Ping Huang, Bryan L. Roth, Chris Dockendorff
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9036752.v1
 
Subject: Chemistry
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Working Paper
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Nitrone Modified Gold Nanoparticles: Synthesis, Characterization and Their Potential as 18F-Labeled PET Probes via I-SPANC

, Authors: Sara Ghiassian, Lihai Yu, Pierangelo Gobbo, Ali nazemi, Tommaso Romagnoli, Wilson Luo, Leonard G. Luyt, Mark Workentin
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9036944.v1
 
Subject: Chemistry
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Working Paper
, Title:

Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen

, Authors: Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9034178.v2
 
Subject: Chemistry
,
Working Paper
, Title:

The Interplay among Molecular Structures, Crystal Symmetries and Lattice Energy Landscapes Revealed by Unsupervised Machine Learning: A Closer Look at Pyrrole Azaphenacenes

, Authors: Jack Yang, Nathan Li, Sean Li
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9037481.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Enhanced Sol-Gel Production and Robocasting for Artificial Photosynthesis

, Authors: Frank Parsons, Ben Caroway
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9037475.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Esterase 2 as a Fluorescent Biosensor for the Detection of Organophosphorus Compounds: Docking and Electronic Insights from Molecular Dynamics

, Authors: Ingrid G. Prandi, Teodorico Ramalho, Tanos C.C. França
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9037532.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Solubility of Polar and Non-Polar Aromatic Molecules in Subcritical Water: The Role of the Dielectric Constant

, Authors: Nuno Galamba, Alexandre Paiva, Susana Barreiros, Pedro Simões
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9067979.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Low Concentration Measurements of Nuclear Spin-Induced Optical Rotation Using SABRE Hyperpolarization

, Authors: Petr Štěpánek, Anu M. Kantola
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9104693.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Nanoscale Mapping of Non-Uniform Heterogeneous Nucleation Kinetics Mediated by Surface Chemistry

, Authors: Mei Wang, Thilini Umesha Dissanayake, Chiwoo Park, Karen J. Gaskell, Taylor Woehl
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9104858.v1
 
Subject: Chemistry
,
Working Paper
, Title:

High-Resolution Photoelectron Spectroscopy of the Pyridinide Isomers

, Authors: Jessalyn DeVine, Mark Babin, Katherine Blackford, Daniel Neumark
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9105134.v1
 
Subject: Chemistry
,
Working Paper
, Title:

A Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix Driven Complete Active Space Self-Consistent Field Theory

, Authors: J. Wayne Mullinax, Elvis Maradzike, Lauren N. Koulias, Mohammad Mostafanejad, Evgeny Epifanovsky, Gergely Gidofalvi, Eugene DePrince
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9108527.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Highly Porous Hybrid Metallosilicate Materials Prepared by Non-Hydrolytic Sol-Gel: Hydrothermal Stability and Catalytic Properties in Ethanol Dehydration

, Authors: Ales Styskalik, Imene Kordoghli, Claude Poleunis, Arnaud Delcorte, Carmela Aprile, Luca Fusaro, Damien Debecker
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9114413.v1
 
Subject: Chemistry
,
Working Paper
, Title:

A Fuel-Driven Chemical Reaction Network Based on Conjugate Addition and Elimination Chemistry

, Authors: bowen fan, yongjun men, Susan van Rossum, Guotai Li, Rienk Eelkema
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9114659.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Synthesis of Medium-Sized Carbocycles by Gallium-Catalyzed Tandem Carbonyl-Olefin Metathesis/Transfer Hydrogenation

, Authors: Alexandre Djurovic, Marie Vayer, Zhilong Li, Régis Guillot, Jean Pierre Baltaze, Vincent Gandon, Christophe Bour
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9023879.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Electronic, Structural and Functional Versatility in Tetrathiafulvalene-Lanthanide Metal-Organic Frameworks

, Authors: Javier Castella-Gil, Samuel Mañas-Valero, Iñigo J. Vitórica-Yrezábal, Duarte Ananias, João Rocha, Raul Santiago, Stefan T. Bromley, José J. Baldoví, Eugenio Coronado, Manuel Souto, Guillermo Minguez Espallargas
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.9037352.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Curating Metal-Organic Frameworks to Compose Robust Gas Sensor Arrays in Dilute Conditions

, Authors: Arni Sturluson, Rachel Sousa, Yujing Zhang, Melanie T. Huynh, Caleb Laird, Arthur H. P. York, Carson Silsby, Chih-Hung Chang, Cory Simon
Version undefined posted 26 July 2019
Posted
Jul 26, 2019
10.26434/chemrxiv.8179244.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Manometric Real-Time Studies of the Mechanochemical Synthesis of Zeolitic Imidazolate Frameworks

, Authors: Ivana Brekalo, Wenbing Yuan, Cristina Mottillo, Yuneng Lu, Yuancheng Zhang, Jose Casaban, K. Travis Holman, Stuart L. James, Frédéric Duarte, P. Andrew Williams, Kenneth D. M. Harris, Tomislav Friscic
Version undefined posted 29 July 2019
Posted
Jul 29, 2019
10.26434/chemrxiv.9108626.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Anisotropic Hydrolysis Susceptibility in Deformed Polydimethylsiloxanes

, Authors: Matthew Kroonblawd, Nir Goldman, James Lewicki
Version undefined posted 29 July 2019
Posted
Jul 29, 2019
10.26434/chemrxiv.9118343.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Soft-Photoconversion Using Floating Self-Assembled Crystalline Films of Porphyrin Nanostructures

, Authors: Andrés F. Molina-Osorio, David Cheung, Colm O'Dwyer, Andrew A. Stewart, Manuel Dossot, Grégoire Herzog, Micheal D. Scanlon
Version undefined posted 29 July 2019
Posted
Jul 29, 2019
10.26434/chemrxiv.9120017.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Catalytic, Transannular Carbonyl-Olefin Metathesis Reactions

, Authors: Paul Riehl, Daniel Nasrallah, Corinna Schindler
Version undefined posted 29 July 2019
Posted
Jul 29, 2019
10.26434/chemrxiv.8341070.v3
 
Subject: Chemistry
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Working Paper
, Title:

Global Aromaticity and Antiaromaticity in Porphyrin Nanoring Anions

, Authors: Martin D. Peeks, Michael Jirasek, Timothy D. W. Claridge, Harry L. Anderson
Version undefined posted 29 July 2019
Posted
Jul 29, 2019
10.26434/chemrxiv.9120974.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Optimized Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters Based on Liquid-State Data

, Authors: Sophie Kantonen, Hari S. Muddana, Niel M. Henriksen, Lee-Ping Wang, Michael Gilson
Version undefined posted 29 July 2019
Posted
Jul 29, 2019
10.26434/chemrxiv.9121367.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Visualized Spontaneous Molecular Directed Motion in Solid State

, Authors: Jianxun Liu, Chang Xing, Donghui Wei, Cuiping Yang, Qiuchen Peng, Hongwei Hou, Yuanyuan Li, Kai Li
Version undefined posted 29 July 2019
Posted
Jul 29, 2019
10.26434/chemrxiv.9121739.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Cofactor-Independent Pinacolase Directs Non-Diels-Alderase Biogenesis of the Brevianamides

, Authors: Ying Ye, Lei Du, Xingwang Zhang, Sean A. Newmister, Wei Zhang, Shuai Mu, Atsushi Minami, Morgan McCauley, Juan V. Alegre-Requena, Amy E. Fraley, Maria L. Adrover-Castellano, Nolan Carney, Vikram V. Shende, Hideaki Oikawa, Hikaru Kato, Sachiko Tsukamoto, Robert S. Paton, Robert M. Williams, David H. Sherman, Shengying Li
Version undefined posted 29 July 2019
Posted
Jul 29, 2019
10.26434/chemrxiv.9122009.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Mechanistic Insights into Fe Catalyzed α-C-H Oxidations of Tertiary Amines

, Authors: Christopher J. Legacy, Frederick T. Greenaway, Marion Emmert
Version undefined posted 29 July 2019
Posted
Jul 29, 2019
10.26434/chemrxiv.9101405.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Sortase-Modified Cholera Toxoids Show Specific Golgi Localization

, Authors: Darren Machin, Daniel Williamson, Peter Fisher, victoria miller, Gemma Wildsmith, James Ross, Christopher Wasson, Andrew MacDonald, Benjamin I. Andrews, Daniel Ungar, W. Bruce Turnbull, Michael Webb
Version undefined posted 29 July 2019
Posted
Jul 29, 2019
10.26434/chemrxiv.9125201.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Popular Integration Grids Can Result in Large Errors in DFT-Computed Free Energies

, Authors: Andrea N. Bootsma, Steven Wheeler
Version undefined posted 29 July 2019
Posted
Jul 29, 2019
10.26434/chemrxiv.8864204.v5
 
Subject: Chemistry
,
Working Paper
, Title:

Machine Learning Optimization of P-Type Transparent Conducting Films

, Authors: Lingfei Wei, Xiaojie Xu, Gurudayal, James Bullock, Joel Ager
Version undefined posted 29 July 2019
Posted
Jul 29, 2019
10.26434/chemrxiv.8145986.v2
 
Subject: Chemistry
,
Working Paper
, Title:

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

, Authors: Maximilian Scheurer, Peter Reinholdt, Erik Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted
Version undefined posted 30 July 2019
Posted
Jul 30, 2019
10.26434/chemrxiv.8949101.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Metal-Free Photoredox-Catalyzed C–H/C–H Coupling of Arenes Enabled by Interrupted Pummerer Activation

, Authors: Miles Aukland, Mindaugas Šiaučiulis, Adam West, Gregory Perry, David Procter
Version undefined posted 30 July 2019
Posted
Jul 30, 2019
10.26434/chemrxiv.9158564.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Mechanism of Ni-Catalyzed Reductive 1,2-Dicarbofunctionalization of Alkenes

, Authors: Qiao Lin, Tianning Diao
Version undefined posted 30 July 2019
Posted
Jul 30, 2019
10.26434/chemrxiv.9161855.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Fast and Accurate Quantum Crystallography: from Small to Large, from Light to Heavy

, Authors: Lorraine Malaspina, Erna K. Wieduwilt, Justin Bergmann, Florian Kleemiss, Benjamin Meyer, Manuel F. Ruiz-López, Rumpa Pal, Emanuel Hupf, Jens Beckmann, Ross O. Piltz, Alison J. Edwards, Simon Grabowsky, Alessandro Genoni
Version undefined posted 30 July 2019
Posted
Jul 30, 2019
10.26434/chemrxiv.9120407.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Investigating the Effect of Positional Isomerism on the Assembly of Zirconium Phosphonates Based on Tritopic Linkers

, Authors: Marco Taddei, Stephen J. I. Shearan, Anna Donnadio, Mario Casciola, Riccardo Vivani, Ferdinando Costantino
Version undefined posted 30 July 2019
Posted
Jul 30, 2019
10.26434/chemrxiv.8241887.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Analysis of Squalene and Its Transformation By-Products in Latent Fingermarks by Ultrahigh-Pressure Liquid Chromatography-High Resolution Accurate Mass Orbitrap™ Mass Spectrometry

, Authors: Buddhika Dorakumbura, Francesco Busetti, Simon W. Lewis
Version undefined posted 30 July 2019
Posted
Jul 30, 2019
10.26434/chemrxiv.8989223.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

, Authors: Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Version undefined posted 30 July 2019
Posted
Jul 30, 2019
10.26434/chemrxiv.8639942.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Highly Mixed ZrO2/SiO2 Hybrid Aerogel Deriving from Freely Tangled Weakly Branched Primary Clusters Enables Improved Thermal Stability and Excellent Thermal Insulating Performance.

, Authors: Benxue Liu, Min Gao
Version undefined posted 30 July 2019
Posted
Jul 30, 2019
10.26434/chemrxiv.9164786.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Analyzing Learned Molecular Representations for Property Prediction

, Authors: Kevin Yang, Kyle Swanson, Wengong Jin, Connor Coley, philipp eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian P. Kelley, miriam mathea, Andrew Palmer, Volker Settels, Tommi S Jaakkola, Klavs F. Jensen, Regina Barzilay
Version undefined posted 30 July 2019
Posted
Jul 30, 2019
10.26434/chemrxiv.7940594.v3
 
Subject: Chemistry
,
Working Paper
, Title:

Applications of the Marcus cross relation to inner sphere O2 reduction: Implications in Small-Molecule Activation

, Authors: David Lacy
Version undefined posted 30 July 2019
Posted
Jul 30, 2019
10.26434/chemrxiv.8044697.v4
 
Subject: Chemistry
,
Working Paper
, Title:

Controlling the Reactivity of Enzymes in Mechanochemistry: Inert Surfaces Protect β-Glucosidase Activity During Ball Milling

, Authors: Fabien Hammerer, Shaghayeh Ostadjoo, Tomislav Friscic, Karine Auclair
Version undefined posted 31 July 2019
Posted
Jul 31, 2019
10.26434/chemrxiv.9166787.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Testing the Hypothesis That the Nylonase NylB Protein Arose De Novo via a Frameshift Mutation

, Authors: Salvdor Cordova, John Sanford
Version undefined posted 31 July 2019
Posted
Jul 31, 2019
10.26434/chemrxiv.7865009.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Pressing Induced Caking: A General Strategy to Scale-Span Molecular Self-Assembled Materials

, Authors: Yun Yan, Hongjun Jin, Mengqing Xie, Wenkai Wang, Lingxiang Jiang, Wenying Chang, Yue Sun, Limin Xu, Shihao Zang, Jianbing Huang, Lei Jiang
Version undefined posted 31 July 2019
Posted
Jul 31, 2019
10.26434/chemrxiv.9120953.v1
 
Subject: Chemistry
,
Working Paper
, Title:

ReaxFF Parameter Optimization with Monte Carlo and Evolutionary Algorithms: Guidelines and Insights

, Authors: Ganna Shchygol, Alexei Yakovlev, Tomáš Trnka, Adri C.T. van Duin, Toon Verstraelen
Version undefined posted 31 July 2019
Posted
Jul 31, 2019
10.26434/chemrxiv.6606668.v2
 
Subject: Chemistry
,
Working Paper
, Title:

Phenazine–Based Covalent Organic Framework Cathode Materials with High Energy and Power Densities

, Authors: Edon Vitaku, Cara Gannett, Keith Carpenter, Luxi Shen, Hector Abruna, William Dichtel
Version undefined posted 31 July 2019
Posted
Jul 31, 2019
10.26434/chemrxiv.9185948.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Potent Hemithioindigo-Based Antimitotics Photocontrol the Microtubule Cytoskeleton in Cellulo

, Authors: Alexander Sailer, Franziska Ermer, Yvonne Kraus, Rebekkah Bingham, Ferdinand H. Lutter, Julia Ahlfeld, Oliver Thorn-Seshold
Version undefined posted 31 July 2019
Posted
Jul 31, 2019
10.26434/chemrxiv.9176747.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Heterobifunctional Molecules Induce Dephosphorylation of Kinases - a Proof of Concept Study

, Authors: Sayumi Yamazoe, Steve Staben
Version undefined posted 31 July 2019
Posted
Jul 31, 2019
10.26434/chemrxiv.9177878.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Energy vs. Entropy in Superlattices of Ligand-Covered Nanoparticles

, Authors: Zhaochuan Fan, Michael Gruenwald
Version undefined posted 31 July 2019
Posted
Jul 31, 2019
10.26434/chemrxiv.9178037.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Evaluation of Binding Site Comparison Algorithms and Proteometric Machine Learning Models in the Detection of Protein Pockets Capable of Binding the Same Ligand

, Authors: Zied Gaieb, conor parks, Rommie Amaro
Version undefined posted 31 July 2019
Posted
Jul 31, 2019
10.26434/chemrxiv.9178136.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Heterogeneous Interactions Promote Crystallization and Spontaneous Resolution of Chiral Molecules

, Authors: John Carpenter, Michael Gruenwald
Version undefined posted 31 July 2019
Posted
Jul 31, 2019
10.26434/chemrxiv.9179255.v1
 
Subject: Chemistry
,
Working Paper
, Title:

Atmospheric Oxidation of Piperazine Initiated by OH: A Theoretical Kinetics Investigation

, Authors: Zhonghua Ren, Gabriel da Silva
Version undefined posted 31 July 2019
Posted
Jul 31, 2019
10.26434/chemrxiv.9198158.v1
 
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