Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv.8345516.v1

Posted

Jul 01, 2019

Shoichi Ishida, Kei Terayama, ryosuke kojima, Kiyosei Takasu, Yasushi Okuno

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

10.26434/chemrxiv.8343995.v1

Posted

Jul 01, 2019

Chengchen Guo, Chunmei Li, Hiep Vu, Philip Hanna, Aron Lechtig, Yimin Qiu, Xuan Mu, Shengjie Ling, Ara Nazarian, Samuel Lin, David Kaplan

Thermoplastic Molding of Regenerated Silk

10.26434/chemrxiv.8343848.v1

Posted

Jul 01, 2019

Gilian T. Thomas, Eric Janusson, Harmen S. Zijlstra, J Scott McIndoe

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

10.26434/chemrxiv.8345594.v1

Posted

Jul 01, 2019

Irfan Alibay, Richard Bryce

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

10.26434/chemrxiv.8345942.v1

Posted

Jul 01, 2019

Tuning the Photoluminescence of DNA-Wrapped Carbon Nanotubes by pH

Niyousha Mohammadshafie

10.26434/chemrxiv.8362103.v1

Posted

Jul 01, 2019

Victor Y. Suzuki, Luís Henrique Cardozo Amorin, Natália H. de Paula, Anderson R. Albuquerque, Julio Ricardo Sambrano, Elson Longo, Felipe La Porta

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

10.26434/chemrxiv.8362409.v1

Posted

Jul 01, 2019

Alexandra Valentim, Gisela A. Bocan, Javier D. Fuhr, Daniel J. Garcia, Manoranjan Kumar, Geetanjali Giri, Suryanarayanasastry Ramasesha

A Simple Scheme for FInding Magnetic Aromatic Hydrocarbon Molecules

10.26434/chemrxiv.8378345.v1

Posted

Jul 01, 2019

Hung Pham, Dong Q. Le, Nguyen-Nguyen Pham-Tran, Yoshiyuki Kawazoe, Duc Nguyen-Manh

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

10.26434/chemrxiv.8378486.v1

Posted

Jul 01, 2019

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

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

10.26434/chemrxiv.8378894.v1

Posted

Jul 01, 2019

Joseph Gauthier, Colin Dickens, Hendrik H. Heenen, Stefan Ringe, Karen Chan

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

10.26434/chemrxiv.8396954.v1

Posted

Jul 01, 2019

Anastasia Gant Kanegusuku, Thomas Castanheiro, Suraj Ayer, Jennifer Roizen

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

10.26434/chemrxiv.8202377.v2

Posted

Jul 01, 2019

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

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

10.26434/chemrxiv.8346107.v2

Posted

Jul 01, 2019

David Wright, Fouad Husseini, Shunzhou Wan, Christophe Meyer, Herman Van Vlijmen, Gary Tresadern, Peter Coveney

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

10.26434/chemrxiv.8398055.v1

Posted

Jul 02, 2019

Aaron T. Smith, Richard O. Linkous, Nathan J. Max, Alexandrea E. Sestok, Veronika A. Szalai, Kelly N. Chacón

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

10.26434/chemrxiv.8411408.v1

Posted

Jul 02, 2019

Aswathy Muttathukattil, Sriraksha Srinivasan, Antarip Halder, Govardhan Reddy

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

10.26434/chemrxiv.8425400.v1

Posted

Jul 02, 2019

Lars Gnägi, Severin Vital Martz, Daniel Meyer, Robin Marc Schärer, Philippe Renaud

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

10.26434/chemrxiv.8397731.v1

Posted

Jul 02, 2019

Artur Nowak, Paweł Tecmer, Katharina Boguslawski

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

10.26434/chemrxiv.8396855.v1

Posted

Jul 02, 2019

Emmanuel Giner, Anthony Scemama, Julien Toulouse, Pierre-Francois Loos

Chemically Accurate Excitation Energies With Small Basis Sets

10.26434/chemrxiv.8427116.v1

Posted

Jul 02, 2019

Manuel Souto, Joaquín Calbo, Samuel Mañas-Valero, Aron Walsh, Guillermo Minguez Espallargas

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

10.26434/chemrxiv.8427047.v1

Posted

Jul 02, 2019

Supercoiling Theory and Model of Chromosomal Structures in Eukaryotic Cells

Hao Zhang, Tianhu Li

10.26434/chemrxiv.7415207.v3

Posted

Jul 02, 2019

Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

10.26434/chemrxiv.8427776.v1

Posted

Jul 03, 2019

Thomas W. Kasel, Zeyu Deng, Austin Mroz, Christopher H. Hendon, Keith Butler, Pieremanuele Canepa

Metal-Free Perovskites for Non-Linear Optical Materials

10.26434/chemrxiv.8299352.v1

Posted

Jul 03, 2019

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

Ji Liu, Michael Nolan

10.26434/chemrxiv.8428217.v1

Posted

Jul 03, 2019

Yuqi Zhang, Michel Sanner

Docking Flexible Cyclic Peptides with AutoDock CrankPep

10.26434/chemrxiv.8428904.v1

Posted

Jul 03, 2019

Sandeep Ghosh, Hsin-Che Lu, Shin Hum Cho, Thejaswi Maruvada, Murphie C. Price, Delia Milliron

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

10.26434/chemrxiv.8474903.v1

Posted

Jul 03, 2019

Amro Dodin, Brian F. Aull, Roderick R. Kunz, Adam Willard

Theoretical Bounds on Electron Energy Filtering in Disordered Nanomaterials

10.26434/chemrxiv.8477168.v1

Posted

Jul 03, 2019

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

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

10.26434/chemrxiv.8479076.v1

Posted

Jul 03, 2019

Chemical Engineering and Industrial Chemistry

Jana Weber, Pietro Lio’, Alexei Lapkin

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

10.26434/chemrxiv.8488934.v1

Posted

Jul 03, 2019

Liwei Cao, Danilo Russo, Vassilios S. Vassiliadis, Alexei Lapkin

Identifying Physico-Chemical Laws from the Robotically Collected Data

10.26434/chemrxiv.8490149.v1

Posted

Jul 03, 2019

Wester de Poel, Paul Tinnemans, Alexander L. L. Duchateau, Maarten Honing, Floris P. J. T. Rutjes, Elias Vlieg, Rene de Gelder

The Crystalline Sponge Method in Water

10.26434/chemrxiv.7731638.v2

Posted

Jul 03, 2019

Noam Saper, Akito Ohgi, David Small, Kazuhiko Semba, Yoshiaki Nakao, John Hartwig

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

10.26434/chemrxiv.7825844.v3

Posted

Jul 03, 2019

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

Impact of Stereo- and Regiochemistry on Energetic Materials

Version undefined posted 04 July 2019

Posted

Jul 04, 2019

10.26434/chemrxiv.8521955.v1

muhamad abdulkadir martoprawiro, Risma Yulistiana, Yessi Permana, arifin, Stephan Irle

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

10.26434/chemrxiv.8516753.v1

Posted

Jul 05, 2019

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

Supramolecular Polymerization with Dynamic Self-Sorting Sequence Control

10.26434/chemrxiv.8573810.v1

Posted

Jul 05, 2019

John Kendrick, Andrew Burnett

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

10.26434/chemrxiv.8223998.v1

Posted

Jul 05, 2019

Meagan Beatty, Allison Selinger, YuQi Li, Fraser Hof

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

10.26434/chemrxiv.8636414.v1

Posted

Jul 05, 2019

Min Ji Kim, Stella Luo, Andrew Greenlee, Victor Young, Jr., Dennis Cao

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

10.26434/chemrxiv.8636792.v1

Posted

Jul 05, 2019

Agriculture and Food Chemistry

Scott Strobel, Lucille Knowles, Nitin Nitin, Herbert Scher, Tina Jeoh

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

10.26434/chemrxiv.8636645.v1

Posted

Jul 05, 2019

Samuel Lardy, Valerie Schmidt

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

10.26434/chemrxiv.8479250.v1

Posted

Jul 05, 2019

Fengyan Song, yanhua Cheng, Qiuming Liu, Jacky W. Y. Lam, Fafu Yang, Ben Zhong Tang

Tunable Circularly Polarized Luminescence from Molecular Assemblies of Chiral AIEgens

10.26434/chemrxiv.8637308.v1

Posted

Jul 05, 2019

Rachel Kearsey, Ben M. Alston, Michael E. Briggs, Rebecca L. Greenaway, Andrew I. Cooper

Accelerated Robotic Discovery of Type II Porous Liquids

10.26434/chemrxiv.8671901.v1

Posted

Jul 05, 2019

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

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

10.26434/chemrxiv.8667734.v1

Posted

Jul 05, 2019

shunjie liu, chao chen, yuanyuan li, Haoke Zhang, Junkai Liu, Sherman Wong, Jacky W. Y. Lam, Dan Ding, Ben Zhong Tang

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

10.26434/chemrxiv.8684693.v1

Posted

Jul 05, 2019

Chi-Yun Lin, Matthew Romei, Luke Oltrogge, Irimpan Mathews, Steven Boxer

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

10.26434/chemrxiv.8772668.v1

Posted

Jul 05, 2019

Mattias Björnmalm, Lok Man Wong, Jonathan Wojciechowski, Jelle Penders, Conor Horgan, Marsilea Booth, Nicholas Martin, Susanne Sattler, Molly Stevens

In Vivo Biocompatibility and Immunogenicity of Metal-Phenolic Gelation

10.26434/chemrxiv.8786048.v1

Posted

Jul 05, 2019

Michidmaa Khorloo, yanhua Cheng, Haoke Zhang, Ming Chen, Herman H.-Y. Sung, Ian Duncan Williams, Jacky W. Y. Lam, Ben Zhong Tang

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

10.26434/chemrxiv.8786129.v1

Posted

Jul 05, 2019

Paweł Wnuk, Rafal Jurczakowski, Adam Lewera

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

10.26434/chemrxiv.8787311.v1

Posted

Jul 05, 2019

Laure Peilleron, Pascal Retailleau, Kevin Cariou

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

10.26434/chemrxiv.8791442.v1

Posted

Jul 05, 2019

Jose Julio Gutierrez Moreno, Marco Fronzi, Pierre Lovera, Alan O'Riordan, Mike J Ford, Wenjin Li, Michael Nolan

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

10.26434/chemrxiv.8425367.v2

Posted

Jul 05, 2019

Derek Wozniak, Andrew Hicks, William A. Sabbers, Graham Dobereiner

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

10.26434/chemrxiv.8792192.v1

Posted

Jul 08, 2019

Valentin Smeets, Eric M. Gaigneaux, Damien Debecker

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

10.26434/chemrxiv.8791997.v1

Posted

Jul 08, 2019

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

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

10.26434/chemrxiv.8792171.v1

Posted

Jul 08, 2019

Veit G. Haensch, Toni Neuwirth, Johannes Steinmetzer, Florian Kloss, Rainer Beckert, Stefanie Gräfe, Stephan Kupfer, Christian Hertweck

Metal-Free Aryl Cross-Coupling Directed by Traceless Linkers

10.26434/chemrxiv.8792117.v1

Posted

Jul 08, 2019

Aini Palizhati, Wen Zhong, Kevin Tran, Zachary Ulissi

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

10.26434/chemrxiv.8709566.v1

Posted

Jul 08, 2019

Evangelos Karatzas, Juan Eiros Zamora, Emmanouil Athanasiadis, Dimitris Dellis, Zoe Cournia, George Spyrou

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

10.26434/chemrxiv.8795045.v1

Posted

Jul 08, 2019

Adrien Sthoer, Eric Tyrode

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

10.26434/chemrxiv.8796650.v1

Posted

Jul 08, 2019

Aleksandr Pishtshev, Evgenii Strugovshchikov

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

10.26434/chemrxiv.8796779.v1

Posted

Jul 08, 2019

Benjamin T. Boyle, Michael C. Hilton, Andrew McNally

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

10.26434/chemrxiv.8796938.v1

Posted

Jul 08, 2019

Mojtaba Haghighatlari, Gaurav Vishwakarma, Mohammad Atif Faiz Afzal, Johannes Hachmann

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

10.26434/chemrxiv.8796950.v1

Posted

Jul 08, 2019

Noelia Losada-Garcia, Alba Rodriguez-Otero, Jose M Palomo

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

10.26434/chemrxiv.8797799.v1

Posted

Jul 08, 2019

Noelia Losada-Garcia, Angel Berenguer-Murcia, Diego Cazorla-Amorós, Jose M Palomo

Green Exfoliation of Graphite Flakes to Efficiently Synthesize Biographene

10.26434/chemrxiv.8797871.v1

Posted

Jul 08, 2019

zhiyang liu, hang zou, zheng zhao, Pengfei Zhang, Guogang shan, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Lei Zheng, Ben Zhong Tang

Tuning Organelle Specificity and Photodynamic Therapy Efficiency by Molecular Function Design

10.26434/chemrxiv.8798462.v1

Posted

Jul 08, 2019

Mohammad Atif Faiz Afzal, Aditya Sonpal, Mojtaba Haghighatlari, Andrew J. Schultz, Johannes Hachmann

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

10.26434/chemrxiv.8217758.v2

Posted

Jul 08, 2019

Shinsuke Ishihara, Nobuo Iyi

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

10.26434/chemrxiv.8798174.v1

Posted

Jul 08, 2019

Matthew Hartings, Nathan J. Castro, Zeeshan Ahmed

A Photonic pH Sensor Based on Photothermal Spectroscopy

10.26434/chemrxiv.8798993.v1

Posted

Jul 09, 2019

Alexander Wade, David Huggins

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

10.26434/chemrxiv.8798972.v1

Posted

Jul 09, 2019

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

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

10.26434/chemrxiv.7699853.v3

Posted

Jul 09, 2019

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

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

10.26434/chemrxiv.8800085.v1

Posted

Jul 09, 2019

Evert Dhaene, Jonas Billet, Ellie Bennett, Isabel Van Driessche, Jonathan De Roo

The Trouble with 1-Octadecene; Polymerization During Nanocrystal Synthesis

10.26434/chemrxiv.8832320.v1

Posted

Jul 09, 2019

Elodie Chevallot-Beroux, Jan Gorges, Joseph Moran

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

10.26434/chemrxiv.8832425.v1

Posted

Jul 09, 2019

Energy

Yu-Chuan Chien, Ruijun Pan, Ming-Tao Lee, Leif Nyholm, Daniel Brandell, Matthew Lacey

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

10.26434/chemrxiv.8835728.v1

Posted

Jul 09, 2019

Kateryna Goloviznina, José N. Canongia Lopes, Margarida Costa Gomes, Agilio Padua

A Transferable, Polarisable Force Field for Ionic Liquids

10.26434/chemrxiv.8845526.v2

Posted

Jul 10, 2019

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

David Cheung

10.26434/chemrxiv.7556840.v3

Posted

Jul 10, 2019

Luke Skala, Anna Yang, Max Justin Klemes, Leilei Xiao, William Dichtel

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

10.26434/chemrxiv.8847839.v1

Posted

Jul 10, 2019

Nancy Watfa, Weimin Xuan, Zoe Sinclair, Robert Pow, Yousef Abul-Haija, De-Liang Long, Leroy Cronin

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

10.26434/chemrxiv.8847923.v1

Posted

Jul 10, 2019

Yu Liu, Terry J. Frankcombe, Timothy Schmidt

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

10.26434/chemrxiv.8847947.v1

Posted

Jul 10, 2019

Andrew Smaligo, Ohyun Kwon

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

10.26434/chemrxiv.8847962.v1

Posted

Jul 10, 2019

Tomasz Jastrząbek, Artur Ulikowski, Rafał Lisiak

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

10.26434/chemrxiv.8850296.v1

Posted

Jul 10, 2019

Tushar Dubey, Nalini Gorantla, Kagepura Chandrashekara, Subashchandrabose Chinnathambi

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

10.26434/chemrxiv.8850086.v1

Posted

Jul 10, 2019

Yonatan Sivan, Joshua H. Baraban, Yonatan Dubi

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

10.26434/chemrxiv.8850518.v1

Posted

Jul 10, 2019

James F. Varner, Noor Eldabagh, Derek Volta, Reem Eldabagh, Jonathan Foley

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

10.26434/chemrxiv.8341046.v2

Posted

Jul 11, 2019

Melanie Short, Mina Shehata, Matthew Sanders, Jennifer Roizen

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

10.26434/chemrxiv.8120654.v3

Posted

Jul 11, 2019

Daniel Claudino, Nicholas Mayhall

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

10.26434/chemrxiv.8846108.v2

Posted

Jul 11, 2019

Denis Kuznetsov, Jiayu Peng, Livia Giordano, Yuriy Román-Leshkov, Yang Shao-Horn

Bismuth Substituted Strontium Cobalt Perovskites for Catalyzing Oxygen Evolution

10.26434/chemrxiv.8851802.v1

Posted

Jul 11, 2019

Mark Tweedie, dan Sun, Durga Gajula, Brian Ward, PAUL MAGUIRE

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

10.26434/chemrxiv.8852087.v1

Posted

Jul 11, 2019

Andrea Echeverri, Tatiana Gómez, Patricio Fuentealba, Boris Maulen, Carlos Cardenas

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

10.26434/chemrxiv.8852147.v1

Posted

Jul 11, 2019

Dylan L. Riggs, Jacob W. Silzel, Yana A. Lyon, Amrik S. Kang, Ryan Julian

Analysis of Glutamine Deamidation: Products, Pathways, and Kinetics

10.26434/chemrxiv.8852246.v1

Posted

Jul 11, 2019

Samuel J. Thomas, Barbora Balonova, Jindrich Cinatl, Mark Wass, Christopher Serpell, Barry Blight, Martin Michaelis

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

10.26434/chemrxiv.8856146.v1

Posted

Jul 11, 2019

Daniel R. Moberg, Daniel Becker, Christoph W. Dierking, Florian Zurheide, Bernhard Bandow, Udo Buck, Arpa Hudait, Valeria Molinero, Paesani Lab, Thomas Zeuch

The End of Ice I

10.26434/chemrxiv.8856053.v1

Posted

Jul 11, 2019

M. Mozammel Hoque, Kathryn M. Mayer, Arturo Ponce, Marcos M. Alvarez, Robert L. Whetten

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

10.26434/chemrxiv.8856104.v1

Posted

Jul 11, 2019

Alba Vargas-Caamal, Eugenia Dzib, Filiberto Ortiz-Chi, Albeiro Restrepo, Gabriel Merino

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

10.26434/chemrxiv.8856419.v1

Posted

Jul 11, 2019

Gabor Zoltan Elek, Kaur Koppel, Dzmitry Zubrytski, Nele Konrad, Ivar Järving, Margus Lopp, Dzmitry Kananovich

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

10.26434/chemrxiv.8858078.v1

Posted

Jul 11, 2019

Milena Röhrs, Daniel Escudero

Multiple Anti-Kasha Emissions in Transition Metal Complexes

10.26434/chemrxiv.8858549.v1

Posted

Jul 11, 2019

Pezhman Mohammadi, A. Sesilja Aranko, Christopher P. Landowski, Olli Ikkala, Wolfgang Wagermaier, Markus Linder

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

10.26434/chemrxiv.8108105.v2

Posted

Jul 12, 2019

Pavlo Kravchenko, Craig Plaisance, David Hibbitts

A New Computational Interface for Catalysis

10.26434/chemrxiv.8040737.v4

Posted

Jul 12, 2019

Michael Olp, Daniel Sprague, Stefan Kathman, Ziyang Xu, Alexandar Statsyuk, Brian Smith

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

10.26434/chemrxiv.8859098.v1

Posted

Jul 12, 2019

K.M. van Vliet, Lara H. Polak, Maxime A. Siegler, J.I. van der Vlugt, Célia Fonseca Guerra, Bas de Bruin

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

10.26434/chemrxiv.8859422.v1

Posted

Jul 12, 2019

Kevin N. Baumann, Luca Piantanida, Javier García-Nafría, Diana Sobota, Kislon Voïtchovsky, Tuomas P. J. Knowles, SILVIA HERNANDEZ AINSA

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

10.26434/chemrxiv.8859017.v1

Posted

Jul 12, 2019

Junming Zhuo, Yong Zhang, Zijian Li, Chao Li

Nickel-Catalyzed Acylation of Aryl Bromides with Acyl Imidazoles

10.26434/chemrxiv.8863832.v1

Posted

Jul 12, 2019

Julie Hofstra, Kelsey Poremba, Alex M. Shimazono, Sarah Reisman

Ni-Catalyzed Conversion of Enol Triflates to Alkenyl Halides

10.26434/chemrxiv.8853056.v1

Posted

Jul 15, 2019

M. Mozammel Hoque, Sandra Vergara, Partha P. Das, Daniel Ugarte, Ulises Santiago, Chanaka Kumara, Robert L. Whetten, Amala Dass, Arturo Ponce

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

10.26434/chemrxiv.8859572.v1

Posted

Jul 15, 2019

Mingrou Xie, Nicholaus Prasetya, Bradley P. Ladewig

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

10.26434/chemrxiv.8862239.v1

Posted

Jul 15, 2019

Luzia S. Germann, Athanassios D. Katsenis, Igor Huskić, Patrick A. Julien, Krunoslav Uzarevic, Martin Etter, Omar K. Farha, Tomislav Friscic, Robert E. Dinnebier

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

10.26434/chemrxiv.8862254.v1

Posted

Jul 15, 2019

Maxim Ivanov, Felix Bangerter, Anna I. Krylov

Towards a Rational Design of Laser-Coolable Molecules: Insights from Equation-of-Motion Coupled-Cluster Calculations

10.26434/chemrxiv.8862650.v1

Posted

Jul 15, 2019

M. Alexander Ardagh, Turan Birol, Qi Zhang, Omar Abdelrahman, Paul Dauenhauer

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

10.26434/chemrxiv.8862677.v1

Posted

Jul 15, 2019

Aaron Gerwien, Peter Mayer, Henry Dube

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

10.26434/chemrxiv.8863517.v1

Posted

Jul 15, 2019

Eduardo Castro-Juárez,, Xiaogang Wang, Tucker Carrington, Ernesto Quintas Sanchez, Dawes, Richard

Computational Study of the Ro-Vibrational Spectrum of CO-CO2

10.26434/chemrxiv.8863823.v1

Posted

Jul 15, 2019

Daniel Reta, Nicholas Chilton

Uncertainty Estimates for Magnetic Relaxation Times and Magnetic Relaxation Parameters

10.26434/chemrxiv.8863904.v1

Posted

Jul 15, 2019

Kaitlyn Dwelle, Adam Willard

Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation

10.26434/chemrxiv.8865056.v1

Posted

Jul 15, 2019

Diogo Santos-Martins, Stefano Forli

Charting Hydrogen Bond Anisotropy

10.26434/chemrxiv.8865944.v1

Posted

Jul 15, 2019

Zhaoxi Sun, Xiaohui Wang, John Z. H. Zhang

Theoretical Understanding of the Thermodynamics and Interactions in Transcriptional Regulator TtgR-Ligand Binding

10.26434/chemrxiv.8866250.v1

Posted

Jul 15, 2019

Natalia Milosevich, James McFarlane, Michael Gignac, Janessa Li, Tyler Brown, Chelsea Wilson, Lindsay Devorkin, Caitlin Croft, Rebecca Hof, Irina Paci, Julian Lum, Fraser Hof

Pan-Specific and Partially Selective Dye-Labeled Peptidic Inhibitors of the Polycomb Paralog Proteins

10.26434/chemrxiv.8866295.v1

Posted

Jul 15, 2019

Hamish A. Watson, Soraya Manaviazar, Hannah G. Steeds, Karl Hale

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

10.26434/chemrxiv.8867651.v1

Posted

Jul 15, 2019

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

Vikas Bommineni

10.26434/chemrxiv.8868476.v1

Posted

Jul 15, 2019

Christian M. Hoidn,, Thomas M. Maier, Karolina Trabitsch, Jan J. Weigand, Robert Wolf

[3+2] Fragmentation of a Pentaphosphido Ligand by Cyanide

10.26434/chemrxiv.8868701.v1

Posted

Jul 15, 2019

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

The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

10.26434/chemrxiv.7854980.v2

Posted

Jul 15, 2019

Naruki Yoshikawa, Geoffrey Hutchison

Fast, Efficient Fragment-Based Coordinate Generation for Open Babel

10.26434/chemrxiv.7791947.v2

Posted

Jul 15, 2019

Yu Zhang, Daniel T. Payne, Chi L. Pang, Cephise Cacho, Richard T. Chapman, Emma Springate, Helen Fielding, Geoff Thornton

State Selective Dynamics of TiO2 Charge Carrier Trapping and Recombination

10.26434/chemrxiv.8574416.v2

Posted

Jul 15, 2019

Anqi Wang, Cristina C. DeOliveira, Marion Emmert

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

10.26434/chemrxiv.8792243.v3

Posted

Jul 15, 2019

Victor Kwan, Anatoly Malevanets, Styliani Consta

Where Do the Ions Reside in a Highly Charged Droplet?

10.26434/chemrxiv.7994309.v2

Posted

Jul 15, 2019

Ligand-Enabled β-C(sp3)–H Lactonization: A Stepping Stone for General and Practical β-C–H Functionalizations

Zhe Zhuang, jin-quan yu

10.26434/chemrxiv.8869328.v1

Posted

Jul 16, 2019

Chemical Engineering and Industrial Chemistry

Amanda Corcos, Gabrielle Levato, Zhiwei Jiang, Austin Evans, Andrew Livingston, Benito Marinas, William Dichtel

Reducing the Pore Size of Covalent Organic Frameworks in Thin-Film Composite Membranes Enhances Solute Rejection

10.26434/chemrxiv.8870693.v1

Posted

Jul 16, 2019

Alan Wei, Anuj Joshi, Yuxuan Chen, J Scott McIndoe

Experimental Strategies for Avoiding Saturation Effects in ESI-MS

10.26434/chemrxiv.8872487.v1

Posted

Jul 16, 2019

Xiaoliang Pan, Pengfei Li, Junming Ho, Jingzhi Pu, Ye Mei, Yihan Shao

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

10.26434/chemrxiv.8869412.v1

Posted

Jul 16, 2019

Nafsika Forte, Irene Benni, Kersti Karu, Vijay Chudasama, James R. Baker

Cysteine-To-Lysine Transfer Antibody Fragment Conjugation

10.26434/chemrxiv.8870077.v1

Posted

Jul 16, 2019

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

Teodorico Ramalho

10.26434/chemrxiv.8870183.v1

Posted

Jul 16, 2019

Antonio Bento Oliveira Junior, Huan Yang, Paul Charles Whitford, Vitor Barbanti Pereira Leite

Distinguishing Biomolecular Pathways and Metastable States

10.26434/chemrxiv.8872505.v1

Posted

Jul 16, 2019

S. Israel Suarez, Caroline C. Warner, Heather Brown-Harding, andrea thooft, Brett VanVeller, John Lukesh

Selective Staining and Quantification of Intracellular Lipid Droplets with CBD-Fluor, a New and Versatile Push-Pull Fluorophore

10.26434/chemrxiv.8872634.v1

Posted

Jul 16, 2019

Lisa Alcock, Maike Langini, Kai Stühler, Marc Remke, Michael Perkins, Gonçalo Bernardes, Justin Chalker

Proteome-Wide Survey Reveals Norbornene Is Complementary to Dimedone and Related Nucleophilic Probes for Cysteine Sulfenic Acid

10.26434/chemrxiv.8874077.v1

Posted

Jul 16, 2019

Jiajing Bao, Hailong Tian, Peicheng Yang, Jiachen Deng, Jinghan Gui

Modular Synthesis of Functionalized Butenolides by Oxidative Furan Fragmentation

10.26434/chemrxiv.8874455.v1

Posted

Jul 16, 2019

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

Ultralong Room Temperature Phosphorescence from Purely Organic Cluster Excitons

10.26434/chemrxiv.8874374.v1

Posted

Jul 16, 2019

Sergi Vela, Constantin Kruger, Clemence Corminboeuf

Exploring the Chemical Space in Search for Improved Azoheteroarene-Based Photoswitches

10.26434/chemrxiv.8874992.v1

Posted

Jul 16, 2019

zheng zhao, Zaiyu Wang, Javad Tavakoli, Chen Peng, Yu Xiong, Youhong Tang, Jacky W. Y. Lam, Ben Zhong Tang

A X-ray Excitable Vibrational AIE System Based on Platinum (II) Salts

10.26434/chemrxiv.8796098.v2

Posted

Jul 16, 2019

Kaili Zhang, Ryan Ash, Gregory S Girolami, Josh Vura-Weis

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

10.26434/chemrxiv.8259011.v2

Posted

Jul 16, 2019

Towards Academic Drug Development Guidelines

Christopher Southan

10.26434/chemrxiv.8869574.v2

Posted

Jul 17, 2019

James McDonagh, Ardita Shkurti, David J. Bray, Richard L. Anderson, Edward O. Pyzer-Knapp

Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields

10.26434/chemrxiv.8910815.v1

Posted

Jul 17, 2019

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

Synthesis and Properties of a Compositional Series of MIL-53(Al) Metal-Organic Framework Crystal-Glass Composites

10.26434/chemrxiv.8921765.v1

Posted

Jul 17, 2019

Christian B. Meier, Rob Clowes, Enrico Berardo, Kim Jelfs, Martijn Zwijnenburg, Seb Sprick, Andrew I. Cooper

Structurally Diverse Covalent Triazine-based Framework Materials for Photocatalytic Hydrogen Evolution from Water

10.26434/chemrxiv.8938211.v1

Posted

Jul 17, 2019

Anup K. Adhikari, Christoph G. P. Ziegler, Kai Schwedtmann, clemens taube, Jan J. Weigand, Robert Wolf

Functionalization of Pentaphosphorus Cations via Complexation

10.26434/chemrxiv.8940083.v1

Posted

Jul 17, 2019

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

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

10.26434/chemrxiv.8940398.v1

Posted

Jul 17, 2019

Andreas Weilhard, Kevin Salzmann, Jairton Dupont, Martin Albrecht, Victor Sans

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

10.26434/chemrxiv.8942678.v1

Posted

Jul 17, 2019

Ann-Christin Pöppler, Michael M Lübtow, Jonas Schlauersbach, Johannes Wiest, Lorenz Meinel, Robert Luxenhofer

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

10.26434/chemrxiv.8943251.v1

Posted

Jul 17, 2019

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

A “Simple” Donor-Acceptor AIEgen with Multi-Stimuli Responsive Behavior

10.26434/chemrxiv.8792033.v1

Posted

Jul 18, 2019

Lee-Ping Wang, Chenchen Song

Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

10.26434/chemrxiv.8217362.v2

Posted

Jul 18, 2019

Roman Bychek, Valeriia Hutskalova, Julia Bas, Olga A. Zaporozhets, Sergei Zozulya, Vadim Levterov, Pavel Mykhailiuk

Difluoro-Substituted bicyclo[1.1.1]pentanes as Novel Motifs for Medicinal Chemistry: Design, Synthesis and Characterization

10.26434/chemrxiv.8943389.v1

Posted

Jul 18, 2019

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

Rapid Visualization of Chemically Related Compounds Using Kendrick Mass Defect as a Filter in Mass Spectrometry Imaging

10.26434/chemrxiv.8206349.v2

Posted

Jul 18, 2019

Bing Qi, Lei Li, Qi Wang, Wenjing Zhang, Lili Fang, Jin Zhu

Rh(III)-Catalyzed Coupling of N-Chloroimines with α-Diazo-α-Phosphonoacetates for Skeleton-Oriented Synthesis of 2H-Isoindoles

10.26434/chemrxiv.8937017.v2

Posted

Jul 18, 2019

Stefan Weber, Berthold Stöger, Luis F. Veiros, Karl Kirchner

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

10.26434/chemrxiv.8943560.v1

Posted

Jul 18, 2019

Agriculture and Food Chemistry

Chathuri Senanayake, Harshani Algama, Ruwani Wimalasekara, W. N. M. T. D. N. Weerakoon, Nimanthi Jayathilaka, Kapila Seneviratne

Improvement of Oxidative Stability and Microbial Shelf Life of Vanilla Cake by Coconut Oil Meal and Sesame Oil Meal Phenolic Extracts

10.26434/chemrxiv.8943878.v1

Posted

Jul 18, 2019

Pritam Mahawar,, Dhirendra Yadav, Dharmendra Singh, Mahendra Kumar Sharma, Selvarajan Nagendran

Commercially Available Tin(II) Halides as Catalysts for the Dihydroboration of Carbodiimides

10.26434/chemrxiv.8944970.v1

Posted

Jul 18, 2019

Peter Thuy-Boun, Dennis Wolan

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

10.26434/chemrxiv.8947397.v1

Posted

Jul 18, 2019

Nitish Govindarajan, V. Sinha, Monica Trincado, Hansjörg Grützmacher, E.J. Meijer, Bas de Bruin

An In-Depth Mechanistic Study of Ru Catalysed Aqueous Methanol Dehydrogenation and Prospects for Future Catalyst Design

10.26434/chemrxiv.8947427.v1

Posted

Jul 18, 2019

Chemical Engineering and Industrial Chemistry

Peter Dunne, Takuji Adachi, Alessandro Sorrenti, J.M.D. Coey, Bernard Doudin, Thomas Hermans, Arvind Dev, Lucas Giacchetti, Anne Bonnin, Catherine Bourdon, Pierre Mangin

Liquid Flow and Control Without Solid Walls

10.26434/chemrxiv.7207001.v2

Posted

Jul 19, 2019

Elisah VandenBussche, David Flannigan

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

10.26434/chemrxiv.8079755.v2

Posted

Jul 19, 2019

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

Aggregation-Induced Emission Luminogen: The New Perspective in Photo-Degradation of Organic Pollution

10.26434/chemrxiv.8948534.v1

Posted

Jul 19, 2019

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

Photoluminescence Emission Induced by Localized States in Halide Passivated Colloidal Two-Dimensional WS2 Nanoflakes

10.26434/chemrxiv.8948831.v1

Posted

Jul 19, 2019

Yunwen Tao, Zheng Pei, Nicole Bellonzi, Yuezhi Mao, zhu zou, Wanzhen Liang, Zhibo Yang, Yihan Shao

Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions I. A Shared-Orbital Implementation

10.26434/chemrxiv.8869406.v2

Posted

Jul 22, 2019

Jonathan Bruce, Jude Clapper

Facile Synthesis of Formate-Functionalized Graphene Quantum Dots

10.26434/chemrxiv.7866164.v3

Posted

Jul 22, 2019

Marc R. Becker, Alistair D. Richardson, Corinna S. Schindler

Functionalized Azetidines Via Visible Light-Enabled Aza Paternò-Büchi Reactions

10.26434/chemrxiv.7218272.v3

Posted

Jul 22, 2019

Siwar Chibani, François-Xavier Coudert

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

10.26434/chemrxiv.7959110.v2

Posted

Jul 22, 2019

Jason Wells, Zachary Parsons, Renee Jelly, Alan Payne, Simon W. Lewis

6-(N,N-Dimethylamino)fulvene: A Potential Precursor for a New Class of Fingermark Detection Reagents for Paper Surfaces

10.26434/chemrxiv.7269287.v3

Posted

Jul 22, 2019

Colin Swenson, Arventh Velusamy, Hector Argueta-Gonzalez, Jennifer Heemstra

Bilingual Peptide Nucleic Acids: Encoding the Languages of Nucleic Acids and Proteins in a Single Self-Assembling Biopolymer

10.26434/chemrxiv.8969861.v1

Posted

Jul 22, 2019

Symmetry-Adapted Perturbation Theory Decomposition of the Reaction Force: Insights into Substituent Effects Involved in Hemiacetal Formation Mechanisms

Wallace Derricotte

10.26434/chemrxiv.8956919.v1

Posted

Jul 22, 2019

Martin Hart, Ji Chen, Angelos Michaelides, Andrea Sella, Milo Shaffer, Christoph Salzmann

One-Dimensional Pnictogen Allotropes Inside Single-Wall Carbon Nanotubes

10.26434/chemrxiv.8959538.v1

Posted

Jul 22, 2019

Andreas Boelke, Yulia A. Vlasenko, Mekhman S. Yusubov, Boris Nachtsheim, Pavel Postnikov

Thermal Stability of N-Heterocycle-Stabilized Iodanes – A Systematic Investigation

10.26434/chemrxiv.8964848.v1

Posted

Jul 22, 2019

Yufeng Ren, Jeremy Forte, Khaled Cheaib, Nicolas Vanthuyne, Louis Fensterbank, Hervé Vezin, Maylis Orio, Sébastien Blanchard, Marine DESAGE-EL MURR

High-Performance Group Transfer Catalysis by Copper Complex with Redox-Active Ligand in an Entatic State

10.26434/chemrxiv.8965475.v1

Posted

Jul 22, 2019

Zhen Liu, Jiahao Chen, Xiaohan Li, Yang Gao, John Coombs, Matthew Goldfogel, Keary Engle

Pd(0)-Catalyzed Directed syn-1,2-Carboboration and -Silylation: Alkene Scope, Applications in Dearomatization, and Stereocontrol via a Chiral Auxiliary

10.26434/chemrxiv.8865143.v2

Posted

Jul 22, 2019

Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Laura Gagliardi

Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

10.26434/chemrxiv.8965973.v1

Posted

Jul 22, 2019

Katarzyna Goliszewska, Katarzyna Rybicka-Jasińska, John A. Clark, Valentine I. Vullev, Dorota Gryko

Parallel Charge-Transfer Mechanisms Allow for Diversifying the Choices for Photoredox Catalysts

10.26434/chemrxiv.8966048.v1

Posted

Jul 22, 2019

Dimitrios Stamatis, Panagiotis Lagarias, Kerry Barkan, Eleni Vrontaki, Graham Ladds, Antonios Kolocouris

Structural Characterization of Agonist Binding to A3 Adenosine Receptor through Biomolecular Simulations and Mutagenesis Experiments

10.26434/chemrxiv.8967944.v1

Posted

Jul 22, 2019

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

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

10.26434/chemrxiv.8969678.v1

Posted

Jul 22, 2019

Shengxian Cheng, Xiaoxia Ma,, Yonghe He, Jun He, Matthias Zeller, Zhengtao Xu

A Robust, Porous and Solution-Processable Molecular Crystal Containing Multiple Donor-Acceptor Units

10.26434/chemrxiv.8969684.v1

Posted

Jul 22, 2019

Hong-Xing Fan, Bao-Di Gou, Yu-Xi Gao, Gang Wu, Tian-Lan Zhang

Pseudo-Equilibrium Equation of Calcium Phosphate Precipitation from Aqueous Solution

10.26434/chemrxiv.8969768.v1

Posted

Jul 22, 2019

Filip Vlahovic, Maja Gruden, Stepan Stepanović, Marcel Swart

Density Functional Approximations for Consistent Spin and Oxidation States of Oxoiron Complexes

10.26434/chemrxiv.8969741.v1

Posted

Jul 22, 2019

Ana I. Becerro, Stephen Rhatigan, Michael Nolan, Gerardo Colon

Rational Design of Surface Modified TiO2 with Alkaline Earth Oxides (Mg2+, Ca2+) for the Oxygen Evolution Reaction

10.26434/chemrxiv.8970755.v1

Posted

Jul 22, 2019

Organo Metal Halide Perovskites Effective Ly Photosensitize the Production of Singlet Oxygen (1Δg)

XIan-Fu Zhang, Baomin Xu

10.26434/chemrxiv.8965436.v1

Posted

Jul 22, 2019

Petro Deminskyi, Ali Haider, Hamit Eren, Talha Masood Khan, Necmi Biyikli

Area-Selective Atomic Layer Deposition of Noble Metals: Polymerized Fluorocarbon Layers as Effective Growth Inhibitors

10.26434/chemrxiv.8970470.v3

Posted

Jul 22, 2019

Julieta Paez, Aleeza Farrukh, Małgorzata K. Włodarczyk-Biegun, Aránzazu del Campo

Thiol-Methylsulfone Based Hydrogels: Enhanced Control on Gelation Kinetics for 3D Cell Encapsulation

10.26434/chemrxiv.8971136.v1

Posted

Jul 22, 2019

Vasilij Koshkin, Sven Kochmann, Apinaya Sorupanathan, Chun Peng, Laurie E. Ailles, Geoffrey Liu, Sergey N. Krylov

Measuring Reaction Rate Constant in Individual Cells to Facilitate Accurate Analysis of Cell-Population Heterogeneity

10.26434/chemrxiv.7051895.v2

Posted

Jul 22, 2019

Sven Kochmann, Sergey N. Krylov

Quantitative Characterization of Molecular-Stream Separation

10.26434/chemrxiv.6279296.v2

Posted

Jul 22, 2019

Nicolas Sisavath, Jean Luc Rukundo, J.C. Yves Le Blanc, Victor A. Galievsky, Jiayin Bao, Sven Kochmann, Alexander S. Stasheuski, Sergey N. Krylov

Accurate Kd via Transient Incomplete Separation

10.26434/chemrxiv.7607078.v2

Posted

Jul 23, 2019

Nikita A. Ivanov, Yimo Liu, Sven Kochmann, Sergey N. Krylov

Non-Aqueous Continuous-Flow Electrophoresis (NACFE): Separation Complement for Continuous-Flow Organic Synthesis

10.26434/chemrxiv.7840937.v3

Posted

Jul 23, 2019

Soumitra Athavale, Adam Simon, Kendall N. Houk, Scott Denmark

Demystifying the Soai Reaction

10.26434/chemrxiv.8979845.v1

Posted

Jul 23, 2019

Elaine A. Qian, Yanxiao Han, Marco Messina, Heather D. Maynard, Petr Král, Alexander Spokoyny

Multivalent Cluster Nanomolecules for Inhibiting Protein-Protein Interactions

10.26434/chemrxiv.8980574.v1

Posted

Jul 23, 2019

Chengxi Li, Kwangmin Shin, Richard Liu, Stephen L. Buchwald

Engaging Aldehydes in CuH-Catalyzed Reductive Coupling Reactions: Stereoselective Allylation from 1,3-Diene Pronucleophiles

10.26434/chemrxiv.8977673.v1

Posted

Jul 23, 2019

Elisa Chiodi, Laura Sola, Dario Brambilla, Marina Cretich, Allison Marn, M. Selim Ünlü, Marcella Chiari

Simultaneous Evaluation of Multiple Microarray Surface Chemistries Through Real-Time Interferometric Imaging

10.26434/chemrxiv.8976347.v1

Posted

Jul 23, 2019

Aditya Limaye, Adam Willard

Modeling Interfacial Electron Transfer in the Double Layer: The Interplay Between Electrode Coupling and Electrostatic Driving

10.26434/chemrxiv.8976881.v1

Posted

Jul 23, 2019

Rick Betori, Yue Liu, Ding Wu, Rama Mishra, Scott Cohen, Stephen J. Kron, Karl Scheidt

Targeted Covalent Inhibition of Telomerase

10.26434/chemrxiv.8977457.v1

Posted

Jul 23, 2019

Althea Gaffney, Aakansha Nangarlia, Steven Gossert, Adel A. Rashad, Alamgir Hossain, Cameron Abrams, Amos B. Smith III, Irwin M. Chaiken

Irreversible HIV-1 Inactivation Employing a Small Molecule Dual-Action Virolytic Entry Inhibitor Strategy

10.26434/chemrxiv.8966363.v1

Posted

Jul 23, 2019

Zhenguang Zhao, Norman Metanis

Copper-mediated selenazolidine deprotection enables one-pot chemical synthesis of challenging proteins

10.26434/chemrxiv.8964776.v1

Posted

Jul 23, 2019

Nicolo Castro, Cécile Bouet, Sandrine Ithurria, Nicolas Lequeux, Doru Constantin, Pierre Levitz, Diego Pontoni, Benjamin Abécassis

Insights into the Formation Mechanism of CdSe Nanoplatelets Using in situ X-ray Scattering

10.26434/chemrxiv.8299382.v2

Posted

Jul 23, 2019

Alice Allen, Michael J. Robertson, Michael C. Payne, Daniel Cole

Development and Validation of the QUBE Protein Force Field

10.26434/chemrxiv.7565222.v3

Posted

Jul 23, 2019

Kurt Waldo E. Sy Piecco, Juvinch R. Vicente, Joseph R. Pyle, David C. Ingram, Martin E. Kordesch, Jixin Chen

Reusable Chemically-Micropatterned Substrates via Sequential Photoinitiated Thiol-Ene Reactions as Template for Perovskite Thin-Film Microarrays

10.26434/chemrxiv.8966297.v2

Posted

Jul 23, 2019

Rebecca L. Greenaway, Valentina Santolini, Angeles Pulido, Marc A. Little, Ben M. Alston, Michael Briggs, Graeme Day, Andrew I. Cooper, Kim Jelfs

From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting

10.26434/chemrxiv.8984009.v1

Posted

Jul 24, 2019

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

An Integrated Cleanroom Process for the Vapor Phase Deposition of Large-Area Zeolitic Imidazolate Framework Thin Films

10.26434/chemrxiv.8984099.v1

Posted

Jul 24, 2019

Urmibhusan Bhakta, Padmanabha V. Kattamuri, Juha H. Siitonen, Lawrence B. Alemany, Laszlo Kurti

Highly Enantioselective Catalytic Allylboration of Ketiminoesters: Practical and Scalable Synthesis of α-Fully-Substituted Amino Esters

10.26434/chemrxiv.8984111.v1

Posted

Jul 24, 2019

Bharat Tandon, Sandeep Ghosh, Delia Milliron

Dopant Selection Strategy for High Quality Factor LSPR from Doped Metal Oxide Nanocrystals

10.26434/chemrxiv.8985731.v1

Posted

Jul 24, 2019

Liela Bayeh, Stephen L. Buchwald

Copper Hydride-Catalyzed Enantioselective Synthesis of Axially Chiral 1,3-Disubstituted Allenes

10.26434/chemrxiv.8985716.v1

Posted

Jul 24, 2019

Peng He, Sheila Sarkar, Emilio Gallicchio, Tom Kurtzman, Lauren Wickstrom

The Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin

10.26434/chemrxiv.8983715.v1

Posted

Jul 24, 2019

Masaaki Komatsuda, Hiroki Kato, Kei Muto, Junichiro Yamaguchi

Pd-Catalyzed Dearomative Three-Component Reaction of Bromoarenes with Diazo Compounds and Allylborates

10.26434/chemrxiv.8989130.v1

Posted

Jul 25, 2019

Enrico Berardo, Rebecca L. Greenaway, Marcin Miklitz, Andrew I. Cooper, Kim Jelfs

Computational Screening for Nested Organic Cage Complexes

10.26434/chemrxiv.9028004.v1

Posted

Jul 25, 2019

Ernest Awoonor-Williams, William Isley, Stephen Dale, Erin Johnson, Haibo Yu, Axel Becke, Benoît Roux, Christopher Rowley

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

10.26434/chemrxiv.8061845.v2

Posted

Jul 25, 2019

Jiajun Wang, Rémi Terrasse, Jayesh Arun Bafna, Lorraine Benier, Mathias Winterhalter

Electrophysiological Characterization of Transport Across Outer Membrane Channels from Gram-Negative Bacteria in Their Native Environment

10.26434/chemrxiv.8282204.v2

Posted

Jul 25, 2019

Marco Taddei, Giulia M. Schukraft, Michael E. A. Warwick, Davide Tiana, Matthew McPherson, Daniel R. Jones, Camille Petit

Band Gap Modulation in Zirconium-Based Metal-Organic Frameworks by Defect Engineering

10.26434/chemrxiv.8143319.v2

Posted

Jul 25, 2019

Bella Grigorenko, Igor Polyakov, Anna I. Krylov, Alexander Nemukhin

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

10.26434/chemrxiv.9033953.v1

Posted

Jul 26, 2019

Ricardo Rosas, Jr., Xi-Ping Huang, Bryan L. Roth, Chris Dockendorff

β-Fluorofentanyls are pH-Sensitive Mu Opioid Receptor Agonists

10.26434/chemrxiv.9036752.v1

Posted

Jul 26, 2019

Sara Ghiassian, Lihai Yu, Pierangelo Gobbo, Ali nazemi, Tommaso Romagnoli, Wilson Luo, Leonard G. Luyt, Mark Workentin

Nitrone Modified Gold Nanoparticles: Synthesis, Characterization and Their Potential as 18F-Labeled PET Probes via I-SPANC

10.26434/chemrxiv.9036944.v1

Posted

Jul 26, 2019

Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio

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

10.26434/chemrxiv.9034178.v2

Posted

Jul 26, 2019

Jack Yang, Nathan Li, Sean Li

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

10.26434/chemrxiv.9037481.v1

Posted

Jul 26, 2019

Frank Parsons, Ben Caroway

Enhanced Sol-Gel Production and Robocasting for Artificial Photosynthesis

10.26434/chemrxiv.9037475.v1

Posted

Jul 26, 2019

Ingrid G. Prandi, Teodorico Ramalho, Tanos C.C. França

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

10.26434/chemrxiv.9037532.v1

Posted

Jul 26, 2019

Nuno Galamba, Alexandre Paiva, Susana Barreiros, Pedro Simões

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

10.26434/chemrxiv.9067979.v1

Posted

Jul 26, 2019

Petr Štěpánek, Anu M. Kantola

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

10.26434/chemrxiv.9104693.v1

Posted

Jul 26, 2019

Mei Wang, Thilini Umesha Dissanayake, Chiwoo Park, Karen J. Gaskell, Taylor Woehl

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

10.26434/chemrxiv.9104858.v1

Posted

Jul 26, 2019

Jessalyn DeVine, Mark Babin, Katherine Blackford, Daniel Neumark

High-Resolution Photoelectron Spectroscopy of the Pyridinide Isomers

10.26434/chemrxiv.9105134.v1

Posted

Jul 26, 2019

J. Wayne Mullinax, Elvis Maradzike, Lauren N. Koulias, Mohammad Mostafanejad, Evgeny Epifanovsky, Gergely Gidofalvi, Eugene DePrince

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

10.26434/chemrxiv.9108527.v1

Posted

Jul 26, 2019

Ales Styskalik, Imene Kordoghli, Claude Poleunis, Arnaud Delcorte, Carmela Aprile, Luca Fusaro, Damien Debecker

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

10.26434/chemrxiv.9114413.v1

Posted

Jul 26, 2019

bowen fan, yongjun men, Susan van Rossum, Guotai Li, Rienk Eelkema

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

10.26434/chemrxiv.9114659.v1

Posted

Jul 26, 2019

Alexandre Djurovic, Marie Vayer, Zhilong Li, Régis Guillot, Jean Pierre Baltaze, Vincent Gandon, Christophe Bour

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

10.26434/chemrxiv.9023879.v2

Posted

Jul 26, 2019

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

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

10.26434/chemrxiv.9037352.v1

Posted

Jul 26, 2019

Arni Sturluson, Rachel Sousa, Yujing Zhang, Melanie T. Huynh, Caleb Laird, Arthur H. P. York, Carson Silsby, Chih-Hung Chang, Cory Simon

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

10.26434/chemrxiv.8179244.v2

Posted

Jul 26, 2019

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

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

10.26434/chemrxiv.9108626.v1

Posted

Jul 29, 2019

Matthew Kroonblawd, Nir Goldman, James Lewicki

Anisotropic Hydrolysis Susceptibility in Deformed Polydimethylsiloxanes

10.26434/chemrxiv.9118343.v1

Posted

Jul 29, 2019

Andrés F. Molina-Osorio, David Cheung, Colm O'Dwyer, Andrew A. Stewart, Manuel Dossot, Grégoire Herzog, Micheal D. Scanlon

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

10.26434/chemrxiv.9120017.v1

Posted

Jul 29, 2019

Paul Riehl, Daniel Nasrallah, Corinna Schindler

Catalytic, Transannular Carbonyl-Olefin Metathesis Reactions

10.26434/chemrxiv.8341070.v3

Posted

Jul 29, 2019

Martin D. Peeks, Michael Jirasek, Timothy D. W. Claridge, Harry L. Anderson

Global Aromaticity and Antiaromaticity in Porphyrin Nanoring Anions

10.26434/chemrxiv.9120974.v1

Posted

Jul 29, 2019

Sophie Kantonen, Hari S. Muddana, Niel M. Henriksen, Lee-Ping Wang, Michael Gilson

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

10.26434/chemrxiv.9121367.v1

Posted

Jul 29, 2019

Jianxun Liu, Chang Xing, Donghui Wei, Cuiping Yang, Qiuchen Peng, Hongwei Hou, Yuanyuan Li, Kai Li

Visualized Spontaneous Molecular Directed Motion in Solid State

10.26434/chemrxiv.9121739.v1

Posted

Jul 29, 2019

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

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

10.26434/chemrxiv.9122009.v1

Posted

Jul 29, 2019

Christopher J. Legacy, Frederick T. Greenaway, Marion Emmert

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

10.26434/chemrxiv.9101405.v1

Posted

Jul 29, 2019

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

Sortase-Modified Cholera Toxoids Show Specific Golgi Localization

10.26434/chemrxiv.9125201.v1

Posted

Jul 29, 2019

Andrea N. Bootsma, Steven Wheeler

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

10.26434/chemrxiv.8864204.v5

Posted

Jul 29, 2019

Lingfei Wei, Xiaojie Xu, Gurudayal, James Bullock, Joel Ager

Machine Learning Optimization of P-Type Transparent Conducting Films

10.26434/chemrxiv.8145986.v2

Posted

Jul 29, 2019

Maximilian Scheurer, Peter Reinholdt, Erik Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted

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

10.26434/chemrxiv.8949101.v1

Posted

Jul 30, 2019

Miles Aukland, Mindaugas Šiaučiulis, Adam West, Gregory Perry, David Procter

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

10.26434/chemrxiv.9158564.v1

Posted

Jul 30, 2019

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

Qiao Lin, Tianning Diao

10.26434/chemrxiv.9161855.v1

Posted

Jul 30, 2019

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

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

10.26434/chemrxiv.9120407.v2

Posted

Jul 30, 2019

Marco Taddei, Stephen J. I. Shearan, Anna Donnadio, Mario Casciola, Riccardo Vivani, Ferdinando Costantino

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

10.26434/chemrxiv.8241887.v2

Posted

Jul 30, 2019

Buddhika Dorakumbura, Francesco Busetti, Simon W. Lewis

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

10.26434/chemrxiv.8989223.v2

Posted

Jul 30, 2019

Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

10.26434/chemrxiv.8639942.v2

Posted

Jul 30, 2019

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

Benxue Liu, Min Gao

10.26434/chemrxiv.9164786.v1

Posted

Jul 30, 2019

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

Analyzing Learned Molecular Representations for Property Prediction

10.26434/chemrxiv.7940594.v3

Posted

Jul 30, 2019

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

David Lacy

10.26434/chemrxiv.8044697.v4

Posted

Jul 30, 2019

Fabien Hammerer, Shaghayeh Ostadjoo, Tomislav Friscic, Karine Auclair

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

10.26434/chemrxiv.9166787.v1

Posted

Jul 31, 2019

Salvdor Cordova, John Sanford

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

10.26434/chemrxiv.7865009.v2

Posted

Jul 31, 2019

Yun Yan, Hongjun Jin, Mengqing Xie, Wenkai Wang, Lingxiang Jiang, Wenying Chang, Yue Sun, Limin Xu, Shihao Zang, Jianbing Huang, Lei Jiang

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

10.26434/chemrxiv.9120953.v1

Posted

Jul 31, 2019

Ganna Shchygol, Alexei Yakovlev, Tomáš Trnka, Adri C.T. van Duin, Toon Verstraelen

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

10.26434/chemrxiv.6606668.v2

Posted

Jul 31, 2019

Edon Vitaku, Cara Gannett, Keith Carpenter, Luxi Shen, Hector Abruna, William Dichtel

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

10.26434/chemrxiv.9185948.v1

Posted

Jul 31, 2019

Alexander Sailer, Franziska Ermer, Yvonne Kraus, Rebekkah Bingham, Ferdinand H. Lutter, Julia Ahlfeld, Oliver Thorn-Seshold

Potent Hemithioindigo-Based Antimitotics Photocontrol the Microtubule Cytoskeleton in Cellulo

10.26434/chemrxiv.9176747.v1

Posted

Jul 31, 2019

Sayumi Yamazoe, Steve Staben

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

10.26434/chemrxiv.9177878.v1

Posted

Jul 31, 2019

Zhaochuan Fan, Michael Gruenwald

Energy vs. Entropy in Superlattices of Ligand-Covered Nanoparticles

10.26434/chemrxiv.9178037.v1

Posted

Jul 31, 2019

Zied Gaieb, conor parks, Rommie Amaro

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

10.26434/chemrxiv.9178136.v1

Posted

Jul 31, 2019

John Carpenter, Michael Gruenwald

Heterogeneous Interactions Promote Crystallization and Spontaneous Resolution of Chiral Molecules

10.26434/chemrxiv.9179255.v1

Posted

Jul 31, 2019

Earth, Space, and Environmental Chemistry

Zhonghua Ren, Gabriel da Silva

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