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Category: Materials Science
,
Working Paper
, Title:

A Micellar Mitotane Formulation with High Drug Loading and Solubility: Physico-Chemical Characterization and Cytotoxicity Studies in 2D and 3D in Vitro Tumor Models.

, Authors: Malik Salman Haider, Jochen Schreiner, Sabine Kendl, Matthias Kroiß, Robert Luxenhofer
Posted
May 01, 2019
10.26434/chemrxiv.8055773.v1
 
Category: Energy
,
Working Paper
, Title:

Accumulation of Deep Traps at Grain Boundaries in Halide Perovskites

, Authors: Ji-Sang Park, Joaquín Calbo, Young-Kwang Jung, lucy whalley, Aron Walsh
Posted
May 02, 2019
10.26434/chemrxiv.8058413.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Transformer Model for Retrosynthesis

, Authors: Pavel Karpov, Guillaume Godin, Igor Tetko
Posted
May 02, 2019
10.26434/chemrxiv.8058464.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Neither Solid Nor Liquid Nor Vapor: Hydrogen Bonding Structure of Water Confined in Metal-Organic Frameworks with Open Metal Sites

, Authors: Adam Rieth, Kelly M. Hunter, Mircea Dinca, Paesani Lab
Posted
May 02, 2019
10.26434/chemrxiv.8059625.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Evaluating Polymer Representations via Quantifying Structure-Property Relationships

, Authors: RUIMIN MA, Zeyu Liu, Quanwei Zhang, zhiyu liu, Tengfei Luo
Posted
May 02, 2019
10.26434/chemrxiv.8060000.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing of Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites

, Authors: Maham Karim, Alex Ganose, Laura Pieters, Winnie Leung, Jess Wade, Lina Zhang, David Scanlon, Robert Palgrave
Posted
May 02, 2019
10.26434/chemrxiv.8061650.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Idarubicinone via Global Functionalization of Tetracene

, Authors: David G. Dennis, Mikiko Okumura, David Sarlah
Posted
May 02, 2019
10.26434/chemrxiv.8061812.v1
 
Category: Materials Science
,
Working Paper
, Title:

Phase & Morphology Engineered Surface Reducibility of MnO2 Nano-heterostructures: Implications on Catalytic Activity Towards CO Oxidation

, Authors: Noopur Jain, ahin roy
Posted
May 02, 2019
10.26434/chemrxiv.8063042.v1
 
Category: Materials Science
,
Working Paper
, Title:

Reduced SrTiO3-Supported Pt-Cu Alloy Nanoparticles for Preferential Oxidation of CO in Excess Hydrogen

, Authors: Noopur Jain, ahin roy, Sreejith Nair
Posted
May 02, 2019
10.26434/chemrxiv.8063081.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Access to Fe(II) Bis(σ-B-H) Aminoborane Complexes via Protonation of a Borohydride Complex and Dehydrogenation of Amine-Boranes

, Authors: Nikolaus Gorgas, Berthold Stöger, Luis F. Veiros, Karl Kirchner
Posted
May 02, 2019
10.26434/chemrxiv.8063120.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimal Designs of Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability

, Authors: Qingyi Yang, Woodrow W. Burchett, Gregory S. Steeno, David L. Mobley, Xinjun Hou
Posted
May 02, 2019
10.26434/chemrxiv.7965140.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Predicting the Strength of Stacking Interactions Between Heterocycles and Aromatic Amino Acid Side Chains

, Authors: Andrea N. Bootsma, Analise C. Doney, Steven Wheeler
Posted
May 02, 2019
10.26434/chemrxiv.7628939.v4
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Using Cost-Effective Density Functional Theory (DFT) to Calculate Equilibrium Isotopic Fractionation for Reactions Involving Large Organic Molecules

, Authors: Mark Iron, Jonathan Gropp
Posted
May 03, 2019
10.26434/chemrxiv.8063654.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

General Framework for Calculating Spin–orbit Couplings Using Spinless One-Particle Density Matrices: Theory and Application to the Equation-of-Motion Coupled-Cluster Wave Functions

, Authors: Pavel Pokhilko, Evgeny Epifanovsky, Anna I. Krylov
Posted
May 03, 2019
10.26434/chemrxiv.8064458.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Leveraging Atropisomerism to Obtain a Selective Inhibitor of RET Kinase with Secondary Activities Towards EGFR Mutants

, Authors: Sean T. Toenjes, Valeria Garcia, Sean M. Maddox, Greg A. Dawson, Maria A. Ortiz, F. Javier Piedrafita, Jeffrey Gustafson
Posted
May 03, 2019
10.26434/chemrxiv.8066264.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

To Bend or Not to Bend, the Dilemma of Multiple Bonds

, Authors: Michele Pizzocchero, Matteo Bonfanti, Rocco Martinazzo
Posted
May 03, 2019
10.26434/chemrxiv.8066747.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Palladium/ Zeolite Low Temperature Passive NOx Adsorbers (PNA): Structure-Adsorption Property Relationships for Hydrothermally Aged PNA Materials

, Authors: Konstantin Khivantsev, Nicholas R. Jaegers, Libor Kovarik, Jian Zhi Hu, Yong Wang, Feng Gao, János Szanyi
Posted
May 03, 2019
10.26434/chemrxiv.8067020.v1
 
Category: Materials Science
,
Working Paper
, Title:

Molecular Tectonics: A Node-and-Linker Building Block Approach to a Family of Hydrogen Bonded Frameworks

, Authors: Stephanie Boer, Mahbod Morshedi, Andrew Tarzia, Christian Doonan, Nicholas White
Posted
May 03, 2019
10.26434/chemrxiv.8067176.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Impact of Surface Hydrophobicity and Salinity on the Adsorption of Humic Acids

, Authors: Duowei Yuan, Ken Cadien, Qi Liu, Hongbo Zeng
Posted
May 03, 2019
10.26434/chemrxiv.8067494.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Local Structure Order Parameters and Site Fingerprints for Quantification of Coordination Environment and Crystal Structure Similarity

, Authors: Nils Zimmermann, Anubhav Jain
Posted
May 03, 2019
10.26434/chemrxiv.8067554.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Retooling Asymmetric Conjugate Additions for Sterically Demanding Substrates with an Iterative Data-Driven Approach

, Authors: Alexandre Brethomé, Robert Paton, Stephen P. Fletcher
Posted
May 03, 2019
10.26434/chemrxiv.8067560.v1
 
Category: Catalysis
,
Working Paper
, Title:

H2O as the Sole Hydrogen Source for Ni-Catalyzed Reduction of Alkenes

, Authors: Yichen Wu, Tao liu, Dongping Chen, Daoming Wang, Peng Wang
Posted
May 03, 2019
10.26434/chemrxiv.8067446.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

, Authors: Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher, Emiliano Ippoliti, Paolo Carloni, Ursula Rothlisberger
Posted
May 03, 2019
10.26434/chemrxiv.8067527.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Electrochemical Impedance Spectroscopy as a Performance Indicator of Water Dissociation in Bipolar Membranes

, Authors: marijn blommaert, david vermaas, boaz izelaar, ben in't veen, wilson smith
Posted
May 03, 2019
10.26434/chemrxiv.8068238.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Towards Understanding the Different Influences of Grain Boundaries on Ion Transport in Sulfide and Oxide Solid Electrolytes

, Authors: James Dawson, Pieremanuele Canepa, Matthew Clarke, Theodosios Famprikis, Dibyajyoti Ghosh, Saiful Islam
Posted
May 03, 2019
10.26434/chemrxiv.8068334.v1
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Direct Amidations in tert-Butyl Acetate Using B(OCH2CF3)3

, Authors: Charlotte Coomber, Victor Laserna, Liam Martin, Peter Smith, Helen C. Hailes, Michael Porter, Tom Sheppard
Posted
May 03, 2019
10.26434/chemrxiv.8068703.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing Many-Body Effects of Water Self-Ions. II: H3O+(H2O)n Clusters

, Authors: Colin K. Egan, Paesani Lab
Posted
May 03, 2019
10.26434/chemrxiv.8068793.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Plug-and-Play Approach for the De Novo Generation of Dually Functionalised Bispecifics

, Authors: Antoine Maruani, Peter A. Szijj, Calise Bahou, João C. F. Nogueira, Stephen Caddick, James R. Baker, Vijay Chudasama
Posted
May 03, 2019
10.26434/chemrxiv.8068184.v1
 
Category: Catalysis
,
Working Paper
, Title:

Microwave-Assisted Decarbonylation of Biomass-Derived Aldehydes Using Pd-Doped Hydrotalcites

, Authors: Nan An, Diana Ainembabazi, Kavya Samudrala, Christopher Reid, Karen Wilson, Adam Lee, Adelina Voutchkova-Kostal
Posted
May 03, 2019
10.26434/chemrxiv.8069042.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Magnetic Anisotropy in Divalent Lanthanide Complexes

, Authors: Liviu Ungur, Liviu Chibotaru, Weibing Zhang, Almas Muhtadi
Posted
May 03, 2019
10.26434/chemrxiv.8066282.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

SuSMoST: Surface Science Modeling and Simulation Toolkit

, Authors: Sergey Akimenko, Galina Anisimova, Anastasiia Fadeeva, Vasilii Fefelov, Vitaly Gorbunov, Tatiana Kayumova, Myshlyavtsev Myshlyavtsev, Marta Myshlyavtseva, Pavel Stishenko
Posted
May 03, 2019
10.26434/chemrxiv.8068307.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Controlling Thermal Stability and Volatility of Organogold(I) Compounds for Vapor Deposition with Complementary Ligand Design

, Authors: Matthew Griffiths, Zachary Dubrawski, Goran Bačić, Jason Masuda, Achini Japahuge, Tao Zeng, Sean Barry
Posted
May 06, 2019
10.26434/chemrxiv.8038973.v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Applied Process Simulation-Driven Oil and Gas Separation Plant Optimization using Surrogate Modeling and Evolutionary Algorithms

, Authors: Anders Andreasen
Posted
May 06, 2019
10.26434/chemrxiv.8025221.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Membrane Disruption by Very Long Chain Fatty Acids During Necroptosis

, Authors: Laura Parisi, Shahin Sowlati-Hashjin, Ilyas Berhane, Kevin Carter, Jonathan Lovell, Sherry Chemler, Mikko Karttunen, G. Ekin Atilla-Gokcumen
Posted
May 06, 2019
10.26434/chemrxiv.8072378.v1
 
Category: Materials Science
,
Working Paper
, Title:

In-Flow Flash Nanoprecipitation of Size-Controlled D-Leucine Nanoparticles for Spray-Drying Formulations

, Authors: Bruno Cerra, Mosca Gabriele, Maurizio Ricci, Aurelie Schoubben, Antimo Gioiello
Posted
May 06, 2019
10.26434/chemrxiv.8074508.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mechanistic Approaches for Modifying the Coordination Sphere of Metal–Amyloid-β Complexes: Covalent Adduct Formation and Oxidation

, Authors: Jiyeon Han, Hyuck Jin Lee, Kyu Yeon Kim, Junghyun Chae, Mi Hee Lim
Posted
May 06, 2019
10.26434/chemrxiv.8075105.v1
 
Category: Materials Science
,
Working Paper
, Title:

Cooperative Self-Assembly of Pyridine-2,6-Diimine-Linked Macrocycles into Mechanically Robust Nanotubes

, Authors: Michael J. Strauss, Darya Asheghali, Austin Evans, Rebecca Li, Anton Chavez, Chao Sun, Matthew Becker, William Dichtel
Posted
May 06, 2019
10.26434/chemrxiv.8080043.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

, Authors: Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed
Posted
May 06, 2019
10.26434/chemrxiv.8075204.v1
 
Category: Materials Science
,
Working Paper
, Title:

Employing Exfoliated Graphite as Novel Support Material for Heterogeneous Model Catalysts

, Authors: Moritz Wolf, Nico Fischer, Michael Claeys
Posted
May 06, 2019
10.26434/chemrxiv.8079620.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

, Authors: Jeff M. Van Raden, Erik Leonhardt, Lev N. Zakharov, Andrés Pérez-Guardiola, Angel Jose Perez Jimenez, Checkers R. Marshall, Carl K. Brozek, Juan-Carlos Sancho-Garcia, Ramesh Jasti
Posted
May 06, 2019
10.26434/chemrxiv.8079776.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Converting SMILES to Stacking Interaction Energies

, Authors: Andrea N. Bootsma, Steven Wheeler
Posted
May 06, 2019
10.26434/chemrxiv.8079890.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Density Functionals with Quantum Chemical Accuracy: From Machine Learning to Molecular Dynamics

, Authors: Mihail Bogojeski, Leslie Vogt-Maranto, Mark E. Tuckerman, Klaus-Robert Mueller, Kieron Burke
Posted
May 06, 2019
10.26434/chemrxiv.8079917.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Mechanoenzymatic Breakdown of Chitinous Material to N-Acetylglucosamine: The Benefits of a Solvent-Free Environment

, Authors: J. P. Daniel Therien, Fabien Hammerer, Tomislav Friscic, Karine Auclair
Posted
May 06, 2019
10.26434/chemrxiv.8081156.v1
 
Category: Catalysis
,
Working Paper
, Title:

Formic Acid Mediated Direct Z-Selective Reductive Coupling of Dienes and Aldehydes

, Authors: Christopher Cooze, Raphael Dada, Rylan Lundgren
Posted
May 06, 2019
10.26434/chemrxiv.8081174.v1
 
Category: Materials Science
,
Working Paper
, Title:

Chemical Availability of Bromide Dictates CsPbBr3 Nanocrystal Growth

, Authors: Je-Ruei Wen, Benjamin Roman, Freddy Rodriguez Ortiz, Noel Mireles Villegas, Nicholas Porcellino, Matthew Sheldon
Posted
May 06, 2019
10.26434/chemrxiv.8081504.v1
 
Category: Catalysis
,
Working Paper
, Title:

Direct CO2 Electroreduction from Carbonate

, Authors: Yuguang Li, Geonhui Lee, Tiange Yuan, Ying Wang, DaeHyun Nam, Ziyun wang, Pelayo Garcia De Arquer, yanwei lum, Cao Thang Dinh, Oleksandr Voznyy, Edward H. Sargent
Posted
May 06, 2019
10.26434/chemrxiv.8081777.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

On the Relative Resonance-Acceptor Abilities of CN, NO, COMe, CHO and NO2 Groups

, Authors: Veejendra Yadav, Arpita Yadav
Posted
May 06, 2019
10.26434/chemrxiv.8081945.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Study of Tandem C-C Coupling and C-H Activation Reaction of a Flexible Substrate

, Authors: Davuluri Yogeswara Rao, Anakuthil Anoop
Posted
May 06, 2019
10.26434/chemrxiv.8082281.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational evidence for kinetically controlled radical coupling during lignification

, Authors: Terry Gani, Michael Orella, Eric Anderson, Michael Stone, Fikile Brushett, Gregg Beckham, Yuriy Román-Leshkov
Posted
May 07, 2019
10.26434/chemrxiv.7334564.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics

, Authors: Philip E. Mason, Pavel Jungwirth, Elise Duboué-Dijon
Posted
May 07, 2019
10.26434/chemrxiv.8025062.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Localizing Electron Density Errors in Density Functional Theory

, Authors: Rubén Laplaza, Victor Polo, Julia Contreras-García
Posted
May 07, 2019
10.26434/chemrxiv.8082506.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Suzuki−Miyaura Coupling of Aryl Sulfones

, Authors: Paul Chatelain, Abhijit Sau, Christopher Rowley, Joseph Moran
Posted
May 07, 2019
10.26434/chemrxiv.8083028.v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Polymer supported carbon for safe and effective remediation of PFOA and PFOS-contaminated water

, Authors: Nicholas Lundquist, Martin Sweetman, Kymberley Scroggie, Max Worthington, Louisa Esdaile, Salah Alboaiji, Sally Plush, John Hayball, Justin Chalker
Posted
May 08, 2019
10.26434/chemrxiv.7685654.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction

, Authors: Hugh G. A. Burton, Alex Thom
Posted
May 08, 2019
10.26434/chemrxiv.8089307.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Optimizing Organic Electrosynthesis through Controlled Voltage Dosing and Artificial Intelligence

, Authors: Daniela Blanco, Bryan Lee, Miguel Modestino
Posted
May 08, 2019
10.26434/chemrxiv.8091155.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sequential C-Selective Difluoromethylation/Pd-Catalyzed Decarboxylative Protonation: An Efficient Access to Tertiary Difluoromethylated Scaffolds

, Authors: Nicolas Duchemin, Roberto Buccafusca, Marc Daumas, Vincent Ferey, Stellios Arseniyadis
Posted
May 08, 2019
10.26434/chemrxiv.8091314.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sterically Unprotected Nucleophilic Boron Cluster Reagents

, Authors: Xin Mu, Jonathan C. Axtell, Nicholas Bernier, Kent Kirlikovali, Dahee Jung, Alexander Umanzor, Kevin Qian, Xiangyang Chen, Katherine Bay, Monica Kirollos, Arnold L. Rheingold, K. N. Houk, Alexander Spokoyny
Posted
May 09, 2019
10.26434/chemrxiv.8097542.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quasi-Harmonic Lattice Dynamics of a Prototypical Metal-Organic Framework

, Authors: Matthew R. Ryder, Jefferson Maul, Bartolomeo Civalleri, Alessandro Erba
Posted
May 09, 2019
10.26434/chemrxiv.8097818.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Observation of High-Temperature Macromolecular Confinement in Lyophilised Protein Formulations Using Terahertz Spectroscopy

, Authors: Talia Shmool, Philippa J. Hooper, Markus Leutzsch, Amberley D. Stephens, Mario Gaimann, Michael Mantle, Gabi Kaminski, Christopher F. van der Walle, J. Axel Zeitler
Posted
May 09, 2019
10.26434/chemrxiv.8100164.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SuCOS is Better than RMSD for Evaluating Fragment Elaboration and Docking Poses

, Authors: Susan Leung, Michael Bodkin, Frank von Delft, Paul Brennan, Garrett Morris
Posted
May 10, 2019
10.26434/chemrxiv.8100203.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Insight into D6h Symmetry: Targeting Strong Axiality in Stable Dysprosium(III) Hexagonal Bipyramidal Single-Ion Magnets

, Authors: Angelos Canaj, Sourav Dey, Emma Regincós Martí, Claire Wilson, Gopalan Rajaraman, Mark Murrie
Posted
May 10, 2019
10.26434/chemrxiv.8100509.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Agate Analysis by Raman, XRF, and Hyperspectral Imaging Spectroscopy for Provenance Determination

, Authors: Aaron Celestian, Arlen Heginbotham, Rebecca Greenberger, Bethany Ehlmann, Bibek Samanta, Alyssa Morgan, Sergey Mamedov, Bridget O'Donnell
Posted
May 10, 2019
10.26434/chemrxiv.8101484.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

, Authors: Matthew Wodrich, Boodsarin Sawatlon, Ephrath Solel, sebastian kozuch, Clemence Corminboeuf
Posted
May 10, 2019
10.26434/chemrxiv.8107751.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Monitoring DNA-Ligand Interactions in Living Human Cells Using High-Resolution NMR Spectroscopy

, Authors: Michaela Krafcikova, Simon Dzatko, Coralie Caron, Anton Granzhan, Radovan Fiala, Tomas Loja, Marie-Paule Teulade-Fichou, Tomas Fessl, Rober Hansel-Hertsch, Jean-Louis Mergny, Silvie Foldynova-Trantirkova, Lukas Trantirek
Posted
May 10, 2019
10.26434/chemrxiv.8107772.v1
 
Category: Catalysis
,
Working Paper
, Title:

Observation of Hyperpositive Non-Linear Effects in Asymmetric Catalysis

, Authors: Yannick Geiger, thierry achard, aline maisse-françois, Stephane Bellemin-Laponnaz
Posted
May 10, 2019
10.26434/chemrxiv.8108735.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Specifics About Specific Ion Adsorption from Heterodyne-Detected Second Harmonic Generation

, Authors: Mavis D. Boamah, Paul Ohno, Emilie Lozier, Jacqueline van Ardenne, Franz Geiger
Posted
May 10, 2019
10.26434/chemrxiv.8108819.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Colloidal Plasmonic Nanostar Antennas with Wide Range Resonance Tunability

, Authors: Theodoros Tsoulos, Supriya Atta, Maureen Lagos, Michael Beetz, Philip Batson, George Tsilomelekis, Laura Fabris
Posted
May 15, 2019
10.26434/chemrxiv.6552743.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

, Authors: Jon Paul Janet, Chenru Duan, Tzuhsiung Yang, Aditya Nandy, Heather Kulik
Posted
May 15, 2019
10.26434/chemrxiv.7900277.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Engineering Orthogonal Polypeptide GalNAc-Transferase and UDP-Sugar Pairs

, Authors: Junwon Choi, Lauren Wagner, Suzanne Timmermans, Stacy Malaker, Benjamin Schumann, Melissa Gray, Marjoke Debets, Megumi Takashima, Jase Gehring, Carolyn Bertozzi
Posted
May 15, 2019
10.26434/chemrxiv.8123486.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Radical Capture at Ni(II) Complexes: C-C, C-N, and C-O Bond Formation

, Authors: Abolghasem (Gus) Bakhoda, Stefan Wiese, Christine Greene, Bryan C. Figula, Jeffery A. Bertke, Timothy H. Warren
Posted
May 15, 2019
10.26434/chemrxiv.8115860.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Convenient Two-Step Synthesis of Coenzyme Q1

, Authors: Yi-Yu Yan, Wan-Yue Luo, Yan Zhao, Jian-Hua Tian, Jin Wang
Posted
May 15, 2019
10.26434/chemrxiv.8115932.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Silver-Catalyzed Decarboxylative Cross-coupling Radical Reaction: Direct Synthesis of Coenzyme Q Compounds

, Authors: Wan-Yue Luo, Yan Zhao, Tian-Li Zhang, Jin Wang, Xiao Hu
Posted
May 15, 2019
10.26434/chemrxiv.8115962.v1
 
Category: Energy
,
Working Paper
, Title:

Multiscale Electrolyte Transport Simulations for Lithium Ion Batteries

, Authors: Felix Hanke, Nils Modrow, Reinier Akkermans, Ivan Korotkin, Felix Mocanu, Verena Neufeld, Max Veit
Posted
May 15, 2019
10.26434/chemrxiv.8118377.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

DNA Minor Groove Binding with Bisbenzamidine-Ru(II) Complexes

, Authors: Mateo I. Sánchez, Gustavo Rama, Renata Calo, Kübra Ucar, Per Lincoln, Miguel Vázquez López, Manuel Melle-Franco, José Luis Mascareñas, M. Eugenio Vázquez
Posted
May 15, 2019
10.26434/chemrxiv.8118995.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantum-Induced Symmetry-Breaking in the Deuterated Dihydroanthracenyl Radical

, Authors: Olha Krechkivska, Callan Wilcox, Klaas Nauta, Scott Kable, Timothy Schmidt
Posted
May 15, 2019
10.26434/chemrxiv.8123648.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

AMOEBA+ Classical Potential for Modeling Molecular Interactions

, Authors: Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren
Posted
May 15, 2019
10.26434/chemrxiv.7904450.v3
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

The fate of altertoxin II during tomato processing steps at a laboratory scale

, Authors: Hannes Puntscher, Doris Marko, Benedikt Warth
Posted
May 16, 2019
10.26434/chemrxiv.7251686.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Clickable Cellulosic Surfaces for Peptide-Based Bioassays

, Authors: Maria Teresa Odinolfi, Alessandro Romanato, Greta Bergamaschi, Alessandro Strada, Laura Sola, Alessandro Girella, Chiara Milanese, Marcella Chiari, Alessandro Gori, Marina Cretich
Posted
May 16, 2019
10.26434/chemrxiv.8109143.v2
 
Category: Materials Science
,
Working Paper
, Title:

Golden Opportunity: A Clickable Azide-Functionalized [Au25(SR)18]-Nanocluster Platform for Interfacial Surface Modifications

, Authors: Praveen Gunawardene, John F. Corrigan, Mark Workentin
Posted
May 16, 2019
10.26434/chemrxiv.8125031.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Excited-State Proton Transfer: Molecules in a Hurry to Get Rid of Antiaromaticity

, Authors: Chia-Hua Wu, Lucas Karas, Henrik Ottosson, Judy Wu
Posted
May 16, 2019
10.26434/chemrxiv.8126678.v1
 
Category: Materials Science
,
Working Paper
, Title:

Quantifying Multiple Crystallite Orientations and Crystal Heterogeneities in Complex Thin Film Materials

, Authors: Jonathan Ogle, Daniel Powell, Eric Amerling, Detlef Matthias Smilgies, Luisa Whittaker-Brooks
Posted
May 16, 2019
10.26434/chemrxiv.8126633.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Computational Survey of Semiconductors for Power Electronics

, Authors: Prashun Gorai, Robert McKinney, Nancy Haegel, Andriy Zakutayev, Vladan Stevanovic
Posted
May 16, 2019
10.26434/chemrxiv.8126879.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Renormalization Group Theory Applied to the CPA Equation of State: Impacts on Phase Equilibrium and Derivative Properties

, Authors: Gabriel Silva, Charlles Abreu, Frederico W. Tavares
Posted
May 16, 2019
10.26434/chemrxiv.8126690.v1
 
Category: Catalysis
,
Working Paper
, Title:

A Cobalt-Iron Double-Atom Catalyst for the Oxygen Evolution Reaction

, Authors: Lichen Bai, Chia-Shuo Hsu, Duncan Alexander, Hao Ming Chen, Xile Hu
Posted
May 16, 2019
10.26434/chemrxiv.8131235.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Pitfalls of the Martini Model

, Authors: Riccardo Alessandri, Paulo C. T. Souza, Sebastian Thallmair, Manuel N. Melo, Alex H. de Vries, Siewert-Jan Marrink
Posted
May 16, 2019
10.26434/chemrxiv.8113172.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of Inhibitors Against Mycobacterium Abscessus tRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches

, Authors: Andrew J. Whitehouse, Sherine E. Thomas, Karen P. Brown, Alexander Fanourakis, Daniel Chan, M. Daben J. Libardo, Vitor Mendes, Helena I. M. Boshoff, R. Andres Floto, Chris Abell, Tom. L. Blundell, Anthony Coyne
Posted
May 16, 2019
10.26434/chemrxiv.8131847.v1
 
Category: Energy
,
Working Paper
, Title:

On the Unsuspected Role of Multivalent Metal Ions on the Charge Storage of a Metal Oxide Electrode in Mild Aqueous Electrolytes

, Authors: Yee-Seul Kim, Kenneth D. Harris, Benoit Limoges, Véronique Balland
Posted
May 16, 2019
10.26434/chemrxiv.8132747.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mining Predicted Crystal Structure Landscapes with High Throughput Crystallization: Old Molecules, New Insights

, Authors: Peng Cui, David P. McMahon, Peter Spackman, Ben M. Alston, Marc A. Little, Graeme Day, Andrew I. Cooper
Posted
May 16, 2019
10.26434/chemrxiv.8135267.v1
 
Category: Catalysis
,
Working Paper
, Title:

Utilizing Carbonyl-Coordination of Native Amides for Pd– catalyzed C(sp3)–H Olefination

, Authors: Hojoon Park, Yang Li, jin-quan yu
Posted
May 16, 2019
10.26434/chemrxiv.8135534.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Debiasing Algorithms for Protein Ligand Binding Data do not Improve Generalisation

, Authors: Vikram Sundar, Lucy Colwell
Posted
May 17, 2019
10.26434/chemrxiv.8139194.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Back to Basic, Optical Evaluation of Motion in Electric Fields for Specific Surface Charge Determinations

, Authors: Julio Bastos Arrieta, Linlin Wang, Aidee Garcia-Zintzun, Juliane Simmchen
Posted
May 17, 2019
10.26434/chemrxiv.8001284.v2
 
Category: Catalysis
,
Working Paper
, Title:

Energy Threshold for Chiral Symmetry Breaking in Molecular Self-Replication

, Authors: Neil Hawbaker, Donna Blackmond
Posted
May 17, 2019
10.26434/chemrxiv.8141789.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Desulfonylative Arylation of Redox-Active Alkyl Sulfones with Aryl Bromides

, Authors: Jonathan Hughes, Patrick Fier
Posted
May 17, 2019
10.26434/chemrxiv.8141993.v1
 
Category: Materials Science
,
Working Paper
, Title:

Wall- and Hybridisation-Selective Synthesis of Nitrogen-Doped Double-Walled Carbon Nanotubes

, Authors: Marco Carini, Lei Shi, Thomas Chamberlain, Meng Liu, Giovanni Valenti, Manuel Melle-Franco, Francesco Paolucci, Andrei Khlobystov, Thomas Pichler, Aurelio Mateo-Alonso
Posted
May 17, 2019
10.26434/chemrxiv.8143091.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In the Quest for a Stable Triplet State in Small Polyaromatic Hydrocarbons : An In-Silico Tool for Rational Design and Prediction

, Authors: Madhumita Rano, Sumanta K Ghosh, Debashree Ghosh
Posted
May 17, 2019
10.26434/chemrxiv.8143274.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Design Principles for 2-Dimensional Molecular Aggregates using Kasha’s Model: Tunable Photophysics in Near and Shortwave Infrared

, Authors: Arundhati Deshmukh, Danielle Koppel, Chern Chuang, Danielle Cadena, Jianshu Cao, Justin Caram
Posted
May 20, 2019
10.26434/chemrxiv.7699358.v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Learning Model for Predicting Solvation Free Energies in Generic Organic Solvents

, Authors: Hyuntae Lim, Younjoon Jung
Posted
May 20, 2019
10.26434/chemrxiv.8088482.v2
 
Category: Materials Science
,
Working Paper
, Title:

Statistical Prediction of Donor-Acceptor Thiophene Copolymer Properties

, Authors: Michael Cole, Ilana Kanal, Geoffrey Hutchison
Posted
May 20, 2019
10.26434/chemrxiv.8135288.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hindered Dialkyl Ether Synthesis via Electrogenerated Carbocations

, Authors: Jinbao Xiang, Ming Shang, Yu Kawamata, Helena Lundberg, Solomon Reisberg, Miao Chen, Pavel Mykhailiuk, Gregory Beutner, Michael Collins, Alyn Davies, Matthew Del Bel, Gary Gallego, Jillian Spangler, Jeremy T. Starr, Shouliang Yang, Donna Blackmond, Phil Baran
Posted
May 20, 2019
10.26434/chemrxiv.8144294.v1
 
Category: Energy
,
Working Paper
, Title:

Tuning the Electron Storage Potential of a Charge-Photoaccumulating Ru(II) Complex by a DFT-Guided Approach

, Authors: Nicholas Randell, Julia Rendon, Martine Demeunynck, Pierre-Alain Bayle, Serge Gambarelli, Vincent ARTERO, jean-marie mouesca, Murielle Chavarot-Kerlidou
Posted
May 20, 2019
10.26434/chemrxiv.8144063.v1
 
Category: Chemical Education
,
Working Paper
, Title:

The Principle of Conservation of Structural Aspect: Facilitating Visual Communication and Learning in Organic Chemistry Instruction

, Authors: john andraos
Posted
May 20, 2019
10.26434/chemrxiv.8144075.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

On the Reactivity of mRNA Caps: C-H Oxidative Addition of 7-Methylguanosine to Pt(0)

, Authors: Maria Ines Leitao, Carmen Gonzalez, Zuzanna Filipiak, Ana Petronilho
Posted
May 20, 2019
10.26434/chemrxiv.8144297.v1
 
Category: Catalysis
,
Working Paper
, Title:

Similarities and Differences for Atomic and Diatomic Molecule Adsorption on the B-5 type sites of the HCP(1016) surfaces of Co, Os, and Ru from DFT Calculation

, Authors: Rees Rankin
Posted
May 20, 2019
10.26434/chemrxiv.8145671.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Effect of Ions on the Optical Absorption Spectra of Aqueously Solvated Chromophores

, Authors: Sapana Soni, Tim J. Zuehlsdorff, Michael J. Servis, Christine Isborn, Aurora Clark
Posted
May 20, 2019
10.26434/chemrxiv.8145665.v1
 
Category: Materials Science
,
Working Paper
, Title:

On-Demand Guest Release from MOF-5 Sealed with Nitrophenylacetic Acid Photocapping Groups

, Authors: Jingjing Yan, Rick Homan, Corrianna Boucher, Prem N. Basa, Katherine Fossum, Ron Grimm, John MacDonald, Shawn Burdette
Posted
May 20, 2019
10.26434/chemrxiv.8146103.v1
 
Category: Materials Science
,
Working Paper
, Title:

Layer-by-Layer Assembly of Graphene Oxide Nanoplatelets Embedded Desalination Membranes with Improved Chlorine Resistance

, Authors: Mahsa Abbaszadeh, Daniel Krizak, Santanu Kundu
Posted
May 20, 2019
10.26434/chemrxiv.8145974.v1
 
Category: Materials Science
,
Working Paper
, Title:

Size, Composition, and Support-Doping Effects on Oxygen Reduction Activity of Platinum-Alloy and on non-Platinum Metal-Decorated-Graphene Nanocatalysts

, Authors: Tamara Lozano, Rees Rankin
Posted
May 20, 2019
10.26434/chemrxiv.8148701.v1
 
Category: Catalysis
,
Working Paper
, Title:

Field Effect Modulation of Electrocatalytic Hydrogen Evolution at Back-Gated Two-Dimensional MoS2 Electrodes

, Authors: Yan Wang, Sagar Udyavara, Matthew Neurock, C. Daniel Frisbie
Posted
May 20, 2019
10.26434/chemrxiv.8150660.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimality Conditions of Minimum Energy Crossing Point

, Authors: kun liu, yuxue li, jingbo zhang, yue lu, bin wang
Posted
May 20, 2019
10.26434/chemrxiv.8150657.v1
 
Category: Materials Science
,
Working Paper
, Title:

Orientation Distributions of Cellulose Nanofibrils and Nanocrystals in Confined Flow

, Authors: Tomas Rosen, Ruifu Wang, Chengbo Zhan, Hongrui He, Shirish Chodankar, Benjamin S. Hsiao
Posted
May 20, 2019
10.26434/chemrxiv.8150717.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

autoDIAS: A Python Tool for an Automated Distortion/Interaction Activation Strain Analysis

, Authors: Dennis Svatunek, Kendall N. Houk
Posted
May 21, 2019
10.26434/chemrxiv.7789940.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Radical Stabilization Energies for Enzyme Engineering – Tackling the Substrate Scope of the Radical Enzyme QueE

, Authors: Christian Suess, Floriane Martins, Anna Croft, Christof Jaeger
Posted
May 21, 2019
10.26434/chemrxiv.7379945.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High-Throughput Screening of Catalysts

, Authors: Seoin Back, Junwoong Yoon, Nianhan Tian, Wen Zhong, Kevin Tran, Zachary Ulissi
Posted
May 21, 2019
10.26434/chemrxiv.8150666.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers

, Authors: Johannes P. Dürholt, Babak Farhadi Jahromi, Rochus Schmid
Posted
May 21, 2019
10.26434/chemrxiv.8153198.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

16-Step Synthesis of the Isoryanodane Diterpene (+)-Perseanol

, Authors: Arthur Han, Yujia Tao, Sarah Reisman
Posted
May 21, 2019
10.26434/chemrxiv.8100152.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Differentiation and Functionalization of Adjacent, Remote C–H Bonds

, Authors: Hang Shi, Lu Yi, Jiang Weng, Katherine Bay, Xiangyang Chen, Keita Tanaka, pritha verma, Kendall N. Houk, jin-quan yu
Posted
May 21, 2019
10.26434/chemrxiv.8156561.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Unusual Rearrangement of Modified PNP Ligand based Ru Complexes Relevant to Alcohol Dehydrogenation Catalysis

, Authors: Shubham Deolka, Naziha Tarannam, Robert R. Fayzullin, sebastian kozuch, Eugene Khaskin
Posted
May 21, 2019
10.26434/chemrxiv.8156741.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Investigations into the Effects of Linker Length Elongation on the Behaviour of Calcium-responsive MRI Probes

, Authors: Liam Connah, Vincent Truffault, Goran Angelovski
Posted
May 21, 2019
10.26434/chemrxiv.8158013.v1
 
Category: Catalysis
,
Working Paper
, Title:

Copper-Catalyzed Benzylic C–H Coupling with Alcohols via Radical Relay

, Authors: Huayou Hu, Si-Jie Chen, Shane Krska, Shannon Stahl
Posted
May 22, 2019
10.26434/chemrxiv.8159645.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mechanical Adaptability of Artificial Muscles from Nanoscale Molecular Action

, Authors: Federico Lancia, Alexander Ryabchun, Anne-Déborah Nguindjel, Supaporn Kwangmettatam, Nathalie Katsonis
Posted
May 22, 2019
10.26434/chemrxiv.8159576.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid and Accurate Automatic Temperature Calibration of Disposable Screen-printed Heated Gold Electrodes

, Authors: Sonivette Colón-Rodríguez, Martin Schönhoff, Juhaina Abdulkhalek, Tatiana Quiñones-Ruíz, Stephen W. Bentham, Gourav Bhowmik, Mengbing Huang, Peter Langer, Igor K. Lednev, Gerd-Uwe Flechsig
Posted
May 22, 2019
10.26434/chemrxiv.8159642.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Pattern of Acetylation Defines the Priming Activity of Chitosan Tetramers

, Authors: Sven Basa, Malathi Nampally, Talita Honorato, Subha Narayan Das, Appa Rao Podile, Nour Eddine El Gueddari, Bruno Maria Moerschbacher
Posted
May 22, 2019
10.26434/chemrxiv.8159636.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Electrochemical Investigation of Interfacial Electron Uptake by the Sulfur Oxidizing Bacterium Thioclava electrotropha ElOx9

, Authors: Amruta Karbelkar, Annette R Rowe, Moh El-Naggar
Posted
May 22, 2019
10.26434/chemrxiv.8163293.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A linear-scaling method for non-covalent interactions

, Authors: Robert Shaw, Grant Hill
Posted
May 22, 2019
10.26434/chemrxiv.8166767.v1
 
Category: Materials Science
,
Working Paper
, Title:

Bio-Copolyesters of Poly(butylene succinate)(PBS) Containing Long Chain Bio-Based Glycol

, Authors: Karolina Stępień, Cathrine Miles, Andrew McClain, Ewa Wiśniewska, Peter Sobolewski, Joachim Kohn, Judit E. Puskas, H. Daniel Wagner, Miroslawa El Fray
Posted
May 22, 2019
10.26434/chemrxiv.7637081.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Targeted Adversarial Learning Optimized Sampling

, Authors: Jun Zhang, Yi Isaac Yang, Frank Noé
Posted
May 22, 2019
10.26434/chemrxiv.7932371.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

, Authors: Golokesh Santra, Nitai Sylvetsky, Gershom Martin
Posted
May 22, 2019
10.26434/chemrxiv.7903388.v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automatic Retrosynthetic Pathway Planning Using Template-free Models

, Authors: Kangjie Lin, Jianfeng Pei, Luhua Lai, Youjun Xu,
Posted
May 23, 2019
10.26434/chemrxiv.8168354.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Self-Immolative Bottlebrush Polypentenamers and their Macromolecular Metamorphosis

, Authors: William Neary, Justin Kennemur
Posted
May 23, 2019
10.26434/chemrxiv.8170859.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

, Authors: Fergus Boyles, Charlotte M Deane, Garrett Morris
Posted
May 23, 2019
10.26434/chemrxiv.8174525.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Generic LC-MS/MS Exposome Method for the Determination of Xenoestrogens in Biological Matrices

, Authors: Karin Preindl, Dominik Braun, Georg Aichinger, Sabina Sieri, Mingliang Fang, Doris Marko, Benedikt Warth
Posted
May 23, 2019
10.26434/chemrxiv.8159033.v1
 
Category: Catalysis
,
Working Paper
, Title:

Nickel-Catalyzed Inter- and Intramolecular Carbon-Sulfur Bond Metathesis by Reversible Arylation

, Authors: Tristan Delcaillau, Alessandro Bismuto, Zhong Lian, Bill Morandi
Posted
May 24, 2019
10.26434/chemrxiv.8168180.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases

, Authors: Viivi H. A. Hirvonen, Katharine Hammond, Ewa I. Chudyk, Michael A. L. Limb, James Spencer, Adrian Mulholland, Marc W. van der Kamp
Posted
May 24, 2019
10.26434/chemrxiv.8174783.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantio- and Diastereoselective Suzuki-Miyaura Coupling with Racemic Bicycles

, Authors: Friedrich Wieland Goetzke, Mike Mortimore, Stephen P. Fletcher
Posted
May 24, 2019
10.26434/chemrxiv.8175437.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Physical Organic Approach to Tuning Reagents for Selective and Stable Methionine Bioconjugation

, Authors: Alec Christian, Shang Jia, Patricia Zhang, Arismel Tena Meza, Matthew S. Sigman, Christopher Chang, F. Dean Toste
Posted
May 24, 2019
10.26434/chemrxiv.8176823.v1
 
Category: Catalysis
,
Working Paper
, Title:

Bimetallic Radical Redox-Relay Catalysis for the Isomerization of Epoxides to Allylic Alcohols

, Authors: Ke-Yin Ye, Terry McCallum, Song Lin
Posted
May 24, 2019
10.26434/chemrxiv.8178926.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Small Molecule Isotope Resolved Formula Enumeration: a Methodology for Assigning Isotopologues and Metabolites in Fourier Transform Mass Spectra

, Authors: Hunter Moseley, Joshua Mitchell, Robert M Flight
Posted
May 28, 2019
10.26434/chemrxiv.7609205.v3
 
Category: Catalysis
,
Working Paper
, Title:

Visible-Light-Mediated Amination of π-Nucleophiles with N-Aminopyridinium Salts

, Authors: Katarzyna Goliszewska, Katarzyna Rybicka-Jasińska, Jakub Szurmak, Dorota Gryko
Posted
May 28, 2019
10.26434/chemrxiv.8178929.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

The Rattling and Rotation Behaviours of the Hydrated Excess Proton in Water

, Authors: Shuping Bi
Posted
May 28, 2019
10.26434/chemrxiv.8179274.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A New Tool for Validating Theoretically Derived Anisotropic Displacement Parameters with Experiment: Directionality of Prolate Displacement Ellipsoids

, Authors: Damian Mroz, Janine George, Marius Kremer, Ruimin Wang, Ullrich Englert, Richard Dronskowski
Posted
May 28, 2019
10.26434/chemrxiv.8181230.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

, Authors: Aditya Nandy, Jiazhou Zhu, Jon Paul Janet, Chenru Duan, Rachel Getman, Heather Kulik
Posted
May 28, 2019
10.26434/chemrxiv.8182025.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ultrastrong, Free-Standing and Large Nanofilms of Pyrenearamid

, Authors: Amalia Rapakousiou, Alejandro López-moreno, Belén Nieto-Ortega, M. Mar Bernal, Miguel A. Monclús, Santiago Casado, Cristina Navío, Luisa R. González, Juan P. Fernández-Blázquez, Juan J. Vilatela, Emilio Pérez
Posted
May 28, 2019
10.26434/chemrxiv.8182088.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Decay Associated Fourier Spectroscopy: Visible to Shortwave Infrared Time-Resolved Photoluminescence Spectra

, Authors: Timothy Atallah, Anthony Sica, Ashley Shin, Hannah Friedman, Justin Caram
Posted
May 28, 2019
10.26434/chemrxiv.8184218.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Interplay of Direct and Indirect Charge Transfer Pathways in Donor-Bridge-Acceptor Systems

, Authors: Junjie Liu, Dvira Segal
Posted
May 28, 2019
10.26434/chemrxiv.8184395.v1
 
Category: Polymer Science
,
Working Paper
, Title:

LIGNIN-KMC: A Toolkit for Simulating Lignin Biosynthesis

, Authors: Michael Orella, Terry Gani, Joshua V. Vermaas, Michael Stone, Eric Anderson, Gregg Beckham, Fikile Brushett, Yuriy Román-Leshkov
Posted
May 28, 2019
10.26434/chemrxiv.8178722.v1
 
Category: Catalysis
,
Working Paper
, Title:

Practical Considerations for Continuum Models Applied to Surface Electrochemistry

, Authors: Joseph Gauthier, Colin Dickens, Stefan Ringe, Karen Chan
Posted
May 28, 2019
10.26434/chemrxiv.8188454.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

If You Cannot Win Them, Join Them: Understanding New Ways to Target STAT3 by Small Molecules

, Authors: Francesc Sabanés, Joao Victor de Souza Cunha, Roger Estrada-Tejedor, Agnieszka K Bronowska
Posted
May 28, 2019
10.26434/chemrxiv.8191190.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Steric Protection of Rhodium-Nitridyl Radical Species

, Authors: Christophe Rebreyend, Valentinos Mouarrawis, Jarl Ivar van der Vlugt, Bas de Bruin
Posted
May 28, 2019
10.26434/chemrxiv.8187608.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Energetics at the Edge: Direct Optical Mapping of Bulk and Interfacial Electronic Structure in CdSe Quantum Dots using Broadband Electronic Sum Frequency Generation Microspectroscopy

, Authors: Brianna R. Watson, Benjamin Doughty, Tessa Calhoun
Posted
May 29, 2019
10.26434/chemrxiv.8194610.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Novel Hydrothermal Synthesis of Pure and Doped Ammonium and Potassium Titanyl Phosphates using a Green Heterogeneous Reaction

, Authors: Alistair Holdsworth, Monika Gamza, Runjie Mao, Harry Eccles, Gary Bond
Posted
May 30, 2019
10.26434/chemrxiv.8194223.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of the Diterpenoid Alkaloid Arcutinidine Using a Strategy Inspired by Chemical Network Analysis

, Authors: Kyle Owens, Shelby McCowen, Katherine Blackford, Sohei Ueno, Yasuo Hirooka, Manuel Weber, Richmond Sarpong
Posted
May 30, 2019
10.26434/chemrxiv.8202380.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric Total Synthesis of Arcutinidine and Arcutinine

, Authors: Shupeng Zhou, Kaifu Xia, Ang Li
Posted
May 30, 2019
10.26434/chemrxiv.8202242.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

XPS of Cold Pressed Multilayered and Freestanding Delaminated 2D Thin Films of Mo2TiC2Tz and Mo2Ti2C3Tz (MXenes)

, Authors: Joseph Halim, Kevin Cook, Per Eklund, johanna Rosen, Michel W. Barsoum
Posted
May 30, 2019
10.26434/chemrxiv.8198795.v1
 
Category: Materials Science
,
Working Paper
, Title:

Nanostructured and Oriented Metal-Organic Framework Films enabling Extreme Surface Wetting Properties

, Authors: Andre Mähringer, Julian Rotter, Dana D. Medina
Posted
May 30, 2019
10.26434/chemrxiv.8191265.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

, Authors: Philippe Schwaller, Teodoro Laino, Theophile Gaudin, Peter Bolgar, Costas Bekas, Alpha A. Lee
Posted
May 30, 2019
10.26434/chemrxiv.7297379.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes

, Authors: Felix Plasser, Sebastian Mai, Maria Fumanal, Etienne Gindensperger, Chantal Daniel, Leticia Gonzalez
Posted
May 30, 2019
10.26434/chemrxiv.8201621.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

11-Step Asymmetric Synthesis of (–)-Bilobalide

, Authors: Meghan Baker, Robert Demoret, Masaki Ohtawa, Ryan Shenvi
Posted
May 30, 2019
10.26434/chemrxiv.8202053.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Chemical Probe For Tudor Domain Protein Spindlin1 to Investigate Chromatin Functions

, Authors: Vincent Fagan, Catrine Johansson, Carina Gileadi, Octovia P. Monteiro, James E. Dunford, Reshma Nibhani, Martin Philpott, Jessica Malzahn, Graham Wells, Ruth Farham, Adam Cribbs, Nadia Halidi, Fengling Li, Irene Chau, Holger Greschik, Srikannathasan Velupillai, Abdellalh Allali- Hassani, James Bennett, Thomas Christott, Charline Giroud, Andrew M Lewis, Kilian Huber, Nick Athanasou, Chas Bountra, Manfred Jung, Roland Schüle, Masoud Vedadi, Cheryl Arrowsmith, Yan Xiong, Jian Jin, Oleg Fedorov, Gillian Farnie, Paul Brennan, Udo Oppermann
Posted
May 30, 2019
10.26434/chemrxiv.7673129.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Impact of Bioconjugation on the Interfacial Activity of a Protein Biosurfactant

, Authors: Hossam H Tayeb, Marina Stienecker, Anton Middelberg, Frank Sainsbury
Posted
May 31, 2019
10.26434/chemrxiv.7497053.v2
 
Category: Catalysis
,
Working Paper
, Title:

Ti3C2-MXene/Bismuth Ferrite Nanohybrids for Efficient Degradation of Organic Dye and Colorless Pollutant

, Authors: Ayesha Tariq, M. Abdullah Iqbal, S. Irfan Ali, Muhammad Z. Iqbal, Deji Akinwande, syed rizwan
Posted
May 31, 2019
10.26434/chemrxiv.8192375.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Effect of Gamma Irradiation on the Physiochemical Properties of Caesium-Selective Ammonium Phosphomolybdate-Polyacrylonitrile (AMP-PAN) Composites

, Authors: Alistair Holdsworth, Harry Eccles, daniel rowbotham, Adam Brookfield, David Collison, Gary Bond, Parthiv Kavi, Ruth Edge
Posted
May 31, 2019
10.26434/chemrxiv.8192345.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

β-NaVP2O7 as a Superior Electrode Material for Na-Ion Batteries

, Authors: Oleg Drozhzhin, Ilya Tertov, Anastasia Alekseeva, Dmitry A. Aksyonov, Keith Stevenson, Artem M. Abakumov, Evgeny Antipov
Posted
May 31, 2019
10.26434/chemrxiv.8204654.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Production Prediction of Hydraulically Fractured Reservoirs Based on Material Balances

, Authors: Raul Velasco, Palash Panja, Milind Deo
Posted
May 31, 2019
10.26434/chemrxiv.8206214.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Strategy for Thioamide Incorporation During Fmoc Solid-Phase Peptide Synthesis with Robust Stereochemical Integrity

, Authors: luis camacho III, Bryan J. Lampkin, Brett VanVeller
Posted
May 31, 2019
10.26434/chemrxiv.8206247.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Light-Driven Deracemization Enabled by Excited-State Electron Transfer

, Authors: Nick Shin, Jonathan Ryss, Xin Zhang, Scott Miller, Robert Knowles
Posted
May 31, 2019
10.26434/chemrxiv.8206634.v1
 
Category: Catalysis
,
Working Paper
, Title:

An Information-Rich Graphical Representation of Catalytic Cycles

, Authors: James McFarlane, Brett Henderson, Sofia Donnecke, J Scott McIndoe
Posted
May 31, 2019
10.26434/chemrxiv.8206637.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structure of Cellulose Isolated from Rapeseed (Brassica Napus L.) Stalks

, Authors: Bogdan-Marian Tofanica, Emanuela Callone
Posted
May 31, 2019
10.26434/chemrxiv.8206709.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

, Authors: Zhongyue Yang, Fang Liu, Adam H. Steeves, Heather Kulik
Posted
May 31, 2019
10.26434/chemrxiv.8206721.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Protein Capped Metal Nanoparticles Inhibits Tau Aggregation in Alzheimer’s Disease

, Authors: Absar Ahmad, Subashchandrabose Chinnathambi
Posted
May 31, 2019
10.26434/chemrxiv.8208026.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

NADH in Solution: A Single State

, Authors: Joachim Hönes, Julia Wack, Katja Schmitz
Posted
May 31, 2019
10.26434/chemrxiv.8208407.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sulfur Mediated Allylic C-H Arylation, Epoxidation and Aziridination

, Authors: Hang Luo, Gang Hu, Pingfan Li
Posted
May 31, 2019
10.26434/chemrxiv.8026475.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

PHOTACs Enable Optical Control of Protein Degradation

, Authors: Martin Reynders, Bryan Matsuura, Marleen Bérouti, Daniele Simoneschi, Antonio Marzio, Michele Pagano, Dirk Trauner
Posted
May 31, 2019
10.26434/chemrxiv.8206688.v2
 
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