Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv.10079186.v1

Posted

Nov 05, 2019

Joseph W. Bennett, Diamond Jones, Blake G. Hudson, Joshua Melendez-Rivera, Robert Hamers, Sara E. Mason

First-Principles and Thermodynamics Comparison of Compositionally-Tuned Delafossites: Cation Release from the (001) Surface of Complex Metal Oxides

10.26434/chemrxiv.10046276.v1

Posted

Nov 05, 2019

Nathaniel Goldberg, Anders M. Knight, Ruijie Zhang, Frances H. Arnold

Nitrene Transfer Catalyzed by a Non-Heme Iron Enzyme and Enhanced by Non-Native Small-Molecule Cofactors

10.26434/chemrxiv.10062044.v1

Posted

Nov 05, 2019

Sabine Duewel, Luca Schmermund, Tabea Faber, Klaus Harms, Vasundara Srinivasan, Eric Meggers, Sabrina Hoebenreich

Directed Evolution of an Feᴵᴵ-Dependent Halogenase for Asymmetric C(sp³)-H Chlorination

10.26434/chemrxiv.10087298.v1

Posted

Nov 05, 2019

Andrea Fiorati, Per Berglund, maria humble, Davide Tessaro

Application of Amino Transaminases in a Disperse System for the Biotransformation of Hydrophobic Substrates

10.26434/chemrxiv.10087331.v1

Posted

Nov 05, 2019

McLain Leonard, Lauren E. Clarke, Antoni Forner-Cuenca, Steven M. Brown, Fikile Brushett

Investigating Electrode Flooding in a Flowing Electrolyte, Gas-Fed Carbon Dioxide Electrolyzer

10.26434/chemrxiv.9807989.v2

Posted

Nov 05, 2019

Michael Strauss, Austin Evans, Ioannina Castano, Rebecca Li, William Dichtel

Supramolecular Polymerization Provides Non-Equilibrium Product Distributions of Imine-Linked Macrocycles

10.26434/chemrxiv.10093610.v1

Posted

Nov 06, 2019

Dale Tranter, Anja Paatero, Shinsaku Kawaguchi, Soheila Kazemi, Jeffrey D. Serrill, Juho Kellosalo, Walter K. Vogel, Uwe Richter, Christopher C. Thornburg, Shinya Oishi, Kerry L. McPhail, Jane E. Ishmael, Ville Paavilainen

Coibamide A Targets Sec61 to Prevent Biogenesis of Secretory and Membrane Proteins

10.26434/chemrxiv.10092182.v1

Posted

Nov 06, 2019

Francesco Carraro, Miriam Velasquez, Efwita Astria, Weibin Liang, liam Twight, chiara parise, meng ge, Zhehao Huang, Raffaele Ricco, Xiaodong Zou, laura villanova, C. Oliver Kappe, Christian Doonan, paolo falcaro

Phase Dependent Encapsulation and Release Profile of ZIF-Based Biocomposites

10.26434/chemrxiv.10059935.v1

Posted

Nov 06, 2019

Carlos Heras, Daniel Reta, Rosendo Valero, Guillermo Albareda, Nicholas Chilton, Alistair Fielding, Iberio de P. R Moreira, Josep Maria Bofill, Francisco Lopez Calahorra

Biradical Formation by Deprotonation in Thiazole-Derivatives: The Hidden Nature of Dasatinib

10.26434/chemrxiv.10101419.v1

Posted

Nov 06, 2019

Leandro Oliveira Bortot, Zahedeh Bashardanesh, David van der Spoel

Making Soup: Preparing and Validating Molecular Simulations of the Bacterial Cytoplasm

10.26434/chemrxiv.10102289.v1

Posted

Nov 06, 2019

Hannah Nowotarski, Pete Attayek, Nancy Allbritton

Automated Platform for Cell Selection and Separation Based on Four-Dimensional Motility and Matrix Degradation

10.26434/chemrxiv.10108697.v1

Posted

Nov 06, 2019

Alex Grenning, Fabien Emmetiere

Convergent Synthesis of Trisubstituted Tetrahydrofurans via Bis-Thermally Reactive 1,5-Diene-Tert-Butyl Carbonates.

10.26434/chemrxiv.10110536.v1

Posted

Nov 06, 2019

Ya Zhuo, Jiyou Zhong, Jakoah Brgoch

Controlling Eu2+ Substitution towards a Narrow-Band Green-Emitting Borate Phosphor NaBaB9O15:Eu2+

10.26434/chemrxiv.10110773.v1

Posted

Nov 06, 2019

Tim Zuehlsdorff, Hanbo Hong, Liang Shi, Christine Isborn

The Influence of Polarization on the Spectral Density

10.26434/chemrxiv.10110998.v1

Posted

Nov 06, 2019

Valentin Bauer, Boris Schmidtgall, Gergő Gógl, Jozica Dolenc, Judit Osz, Yves Nominé, Camille Kostmann, Alexandra Cousido-Siah, André Mitschler, Natacha Rochel, Gilles Travé, Bruno Kieffer, Vladimir Torbeev

Enhancing Binding Affinity of an Intrinsically Disordered Protein by α-Methylation of Key Amino Acid Residues

10.26434/chemrxiv.10113128.v1

Posted

Nov 06, 2019

Aleksandra Nilova, David Stuart

Analysis of Benzenoid Substitution Patterns in Small Molecule Active Pharmaceutical Ingredients

10.26434/chemrxiv.10115483.v1

Posted

Nov 06, 2019

Aileen Day, Peter Corbett, John Boyle

Is There a Gender Gap in Chemical Sciences Scholarly Communication?

10.26434/chemrxiv.10115936.v1

Posted

Nov 06, 2019

Ali Bagheri, Chris Bainbridge, Kyle Edward Engel, GREG QIAO, Jiangtao Xu, Cyrille Boyer, Jianyong Jin

PET-RAFT Facilitated 3D Printing of Polymeric Materials

10.26434/chemrxiv.10116122.v1

Posted

Nov 06, 2019

Daniel Himmelbauer, Berthold Stöger, Luis F. Veiros, Marc Pignitter, Karl Kirchner

Cr(II) and Cr(I) PCP Pincer Complexes: Synthesis, Structure, and Catalytic Reactivity

10.26434/chemrxiv.10116692.v1

Posted

Nov 07, 2019

David Komaromy, Theodora Tiemersma-Wegman, Johan Kemmink, Giuseppe Portale, Friso Aalbers, Ivana Marić, Guillermo Monreal Santiago, Jim Ottelé, Ankush Sood, Vittorio Saggiomo, Bin Liu, Pieter van der Meulen, Sijbren Otto

Controlling Supramolecular Plasticity through Stoichiometry

10.26434/chemrxiv.10117343.v1

Posted

Nov 07, 2019

Cara-Lena Nies, Michael Nolan

Structure and Stability of Cun Clusters (N = 1-4) Adsorbed on Stoichiometric and Defective 2D MoS2

10.26434/chemrxiv.10118324.v1

Posted

Nov 07, 2019

Michael Moret, Lukas Friedrich, Francesca Grisoni, Daniel Merk, Gisbert Schneider

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

10.26434/chemrxiv.10119299.v1

Posted

Nov 07, 2019

Annabel Kitowski, Gonçalo Bernardes

A Sweet Galactose Transfer – Metabolic Oligosaccharide Engineering as a Tool to Study Glycans in Plasmodium Infection

10.26434/chemrxiv.10119302.v1

Posted

Nov 07, 2019

Aneta Cymbaluk-Płoska, Peter Sobolewski, Anita Chudecka-Głaz, Ewa Wiśniewska, Joanna Łapczuk, Marcin Frankowski, Marek Droździk, Miroslawa El Fray

Double-Emulsion Copolyester Microcapsules for Sustained Intraperitoneal Release of Carboplatin

10.26434/chemrxiv.9911636.v2

Posted

Nov 07, 2019

Chun-Chi Chen, Satish Malwal, Xu Han, Weidong Liu, Lixin Ma, Chao Zhai, Longhai Dai, Jian-Wen Huang, Alli Shillo, Janish Desai, Xianqiang Ma, Yonghui Zhang, Rey-Ting Guo, Eric Oldfield

The ABCs (and Ds) of Class I Terpene Cyclase (αC), Trans- Head-to-Tail (αHT) and Head-to-Head (αHH) Prenyltransferase Structures and Mechanisms of Action

10.26434/chemrxiv.10122638.v1

Posted

Nov 07, 2019

Kyra Spaan, Carmen van Noordenburg, Merle Plassmann, Lara Schultes, Susan D. Shaw, Michelle Berger, Mads Peter Heide-Jørgensen, Aqqalu Rosing-Asvid, Sandra Granquist, Rune Dietz, Christian Sonne, Frank Rigét, Anna Roos, Jonathan Benskin

Fluorine Mass Balance and Suspect Screening in Marine Mammals from the Northern Hemisphere

10.26434/chemrxiv.10128653.v1

Posted

Nov 07, 2019

Haoxuan Li, Haifei Wen, Jie Li, Jiachang Huang, Dong Wang, Ben Zhong Tang

Boosting Solar Steam Generation by Using AIE Photothermal Molecule-Doped 3D Nanofibrous Aerogel with Self-Pumping Water Function

10.26434/chemrxiv.10172969.v1

Posted

Nov 07, 2019

Theodore Dibble, Hanna Tetu, yuge jiao, Colin Thackray, Daniel J. Jacob

Modeling the OH-Initiated Oxidation of Mercury in the Global Atmosphere Without Violating Physical Laws

10.26434/chemrxiv.10062161.v2

Posted

Nov 07, 2019

Pierpaolo Morgante, Roberto Peverati

The Devil in the Details: What Everybody Should Know When Running DFT Calculations

10.26434/chemrxiv.10187756.v1

Posted

Nov 07, 2019

Jie Wu, Zengwei Wang, Xiao-Yue Chen, Yichen Wu, Daoming Wang, Qian Peng, Peng Wang

Para-Selective Borylation of Monosubstituted Benzenes Using a Transient Mediator

10.26434/chemrxiv.8148725.v3

Posted

Nov 07, 2019

Wenqing Zhou, Haoyu Liang, Xiangjing Qin, Danfeng Cao, Xiangcheng Zhu, Jianhua Ju, Ben Shen, Yanwen Duan, Yong Huang

The Isolation of Pyrroloformamide Congeners and Characterization of Its Biosynthetic Gene Cluster from Streptomyces sp. CB02980 Revealed a Unified Mechanism for Dithiolopyrrolone Biosynthesis

10.26434/chemrxiv.10208717.v1

Posted

Nov 07, 2019

Sofia Masi, Carlos Echeverría-Arrondo, Salim K.P. Muhammed, Thi Tuyen Ngo, Perla F. Méndez, Eduardo López-Fraguas, David F. Macias-Pinilla, Josep Planelles, Juan I. Climente, Iván Mora-Seró

Chemi-Structural Stabilization of Formamidinium Lead Iodide Perovskite by Using Embedded Quantum Dots for High-Performance Solar Cells

10.26434/chemrxiv.10236950.v1

Posted

Nov 08, 2019

Irina Terrero Rodriguez, Alexandra J. Borrill, Glen O'Neil

Light-Addressable Electrochemical Sensing of Dopamine Using on N-Silicon/gold Schottky Junctions

10.26434/chemrxiv.10246820.v1

Posted

Nov 08, 2019

Claudia Contini, James W. Hindley, Tom Macdonald, Joseph Barritt, Oscar Ces, Nick Quirke

Size matters: Size Dependency of Gold Nanoparticles Interacting with Model Membranes

10.26434/chemrxiv.10246928.v1

Posted

Nov 08, 2019

Martin Jakubec, Espen Bariås, Fedor Kryuchkov, Linda Veka Hjørnevik, Øyvind Halskau

Fast and Quantitative Phospholipidomic Analysis of SH-SY5Y Neuroblastoma Cell Cultures Using LC-MS/MS and 31P NMR

10.26434/chemrxiv.9626492.v2

Posted

Nov 08, 2019

Timothy Duignan, Gregory K. Schenter, John Fulton, Thomas huthwelker, mahalingam balasubramanian, Mirza Galib, Marcel D. Baer, Jan Wilhelm, Jürg Hutter, Mauro Del Ben, Xiu Song Zhao, Christopher J. Mundy

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder

10.26434/chemrxiv.7466426.v2

Posted

Nov 08, 2019

Nanoscience

Resmi V Nair, Parvathy R S, Jayasree Ramapurath S

A Dual signal On-Off Fluorescent Nanosensor for the Simultaneous Detection of Copper and Creatinine

10.26434/chemrxiv.10247081.v1

Posted

Nov 08, 2019

Si Yue Guo, Pascal Friederich, Yudong Cao, Tony Wu, Christopher Forman, Douglas Mendoza, Matthias Degroote, Andrew Cavell, Veronica Krasecki, Riley Hickman, Abhishek Sharma, Leroy Cronin, Nathan Gianneschi, Randall Goldsmith, Alan Aspuru-Guzik

A Molecular Computing Approach to Solving Optimization Problems via Programmable Microdroplet Arrays

10.26434/chemrxiv.10250897.v1

Posted

Nov 12, 2019

Benjamin Egleston, Konstantin V. Luzyanin, Michael C. Brand, Rob Clowes, Michael E. Briggs, Rebecca L. Greenaway, Andrew I. Cooper

Controlling Gas Selectivity in Molecular Porous Liquids by Tuning the Cage Window Size

10.26434/chemrxiv.10247528.v1

Posted

Nov 12, 2019

Natasha Botha, Roelof Coetzer, helen inglis, johan labuschagne

Understanding the Influence of Manufacturing and Material Parameters on the Mechanical Properties of Polymer-Clay Composites: An Exploratory Statistical Analysis

10.26434/chemrxiv.10247522.v1

Posted

Nov 12, 2019

Shiori Date, Kensei Hamasaki, Karen Sunagawa, Hiroki Koyama, Chikayoshi Sebe, Kou Hiroya, Hiroki Shigehisa

Direct Cyclization of Alkenyl Thioester via Transition Metal‐hydrogen Atom Transfer/radical‐polar Crossover Mechanism

10.26434/chemrxiv.10247813.v1

Posted

Nov 12, 2019

Xiaohe Tian, Stefano Agioletti-Uberti, Giuseppe Battaglia

On the design of precision nanomedicines

10.26434/chemrxiv.5647969.v4

Posted

Nov 12, 2019

Nathan M. Lim, Meghan Osato, Gregory L. Warren, David L. Mobley

Fragment Pose Prediction Using Non-Equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

10.26434/chemrxiv.10032218.v2

Posted

Nov 12, 2019

Chemical Engineering and Industrial Chemistry

Michael Orella, Steven M. Brown, McLain Leonard, Yuriy Román-Leshkov, Fikile Brushett

A General Techno-Economic Model for Evaluating Emerging Electrolytic Processes

10.26434/chemrxiv.9722528.v2

Posted

Nov 12, 2019

Sylvia L. Rivera, Akbar Espaillat, Arjun K. Aditham, Peyton Shieh, Chris Muriel-Mundo, Justin Kim, Felipe Cava, M. Sloan Siegrist

Bacterial Peptidoglycan Stapling with Functionalized D-Amino Acids

10.26434/chemrxiv.10248764.v1

Posted

Nov 12, 2019

Zachary Adam, Albert C. Fahrenbach, Sofia Marie Jacobson, Betul Kacar, Dmitry Yu. Zubarev

Radiolysis Generates a Complex Organosynthetic Chemical Network

10.26434/chemrxiv.10148684.v1

Posted

Nov 13, 2019

Primali Navaratne, Jenny Wilkerson, Kavindri Ranasinghe, Evgeniya Semenova, Lance McMahon, Adrian Roitberg, Ion Ghivirga, Alex Grenning

Total Synthesis of Axially-Chiral Cannabinols: A New Platform for Cannabinoid-Based Drug Discovery

10.26434/chemrxiv.10251035.v1

Posted

Nov 13, 2019

Yves Ruff, Roberto Martinez, Xavier Pellé, Pierre Nimsgern, Pascale Fille, Maxim Ratnikov, Frederic Berst

An Amphiphilic Polymer-Supported Strategy Enables Chemical Transformations Under Anhydrous Conditions for DNA-Encoded Library Synthesis

10.26434/chemrxiv.8174864.v5

Posted

Nov 13, 2019

Paul Kitz, Petr Novák, Erik Berg

Influence of Water Contamination on the SEI Formation in Li-Ion Cells: An Operando EQCM-D Study

10.26434/chemrxiv.10255580.v1

Posted

Nov 13, 2019

Chemical Education

Eric Janusson, Johanne Penafiel, Andrew Macdonald, Shaun MacLean, Irina Paci, J Scott McIndoe

Orbital Shaped Standing Waves Using Chladni Plates

10.26434/chemrxiv.10255838.v1

Posted

Nov 13, 2019

John Walters, Shakir Ahmed, Irina Terrero Rodriguez, Glen O'Neil

Trace Analysis of Heavy Metals (Cd, Pb, Hg) Using 3D Printed graphene/PLA Composite Electrodes

10.26434/chemrxiv.10255859.v1

Posted

Nov 13, 2019

Kamal Batra, Stefan Zahn, Thomas Heine

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

10.26434/chemrxiv.9912860.v2

Posted

Nov 13, 2019

Agriculture and Food Chemistry

Isaac Omari, Hannah Charnock, Alexa Fugina, Euan Thomson, J Scott McIndoe

Magnesium-Accelerated Maillard Reactions Drive Differences in Adjunct and All-Malt Brewing

10.26434/chemrxiv.10257686.v1

Posted

Nov 13, 2019

Benedikt Sochor, Özgür Düdückcü, Michael M Lübtow, Bernhard Schummer, Sebastian Jaksch, Robert Luxenhofer

Probing the Complex Loading Dependent Structural Changes in Ultra-High Drug Loaded Polymer Micelles by Small-Angle Neutron Scattering

10.26434/chemrxiv.10259552.v1

Posted

Nov 13, 2019

Maria Barrio, Hassan Allouchi, Josep-Lluis Tamarit, René Céolin, L Berthon-Cédille, Ivo Rietveld

Experimental and Topological Determination of the Pressure-Temperature Phase Diagram of Racemic Etifoxine, a Pharmaceutical Ingredient with Anxiolytic Properties

10.26434/chemrxiv.10260353.v1

Posted

Nov 13, 2019

Tian Han, Marcus J. Giansiracusa, Zi-Han Li, You-Song Ding, Nicholas F. Chilton, Richard E. P. Winpenny, Yan-Zhen Zheng

Exchange-Biasing in a Dinuclear Dysprosium(III) Single-Molecule Magnet with a Large Energy Barrier for Magnetization Reversal

10.26434/chemrxiv.10260494.v1

Posted

Nov 13, 2019

Ageo Miccoli, Binar A. Dhiani, Peter J. Thornton, Olivia A. Lambourne, Edward James, Hachemi Kadri, Youcef Mehellou

Aryloxy Triester Phosphoramidates as Phosphoserine Biocleavable Masking Motifs

10.26434/chemrxiv.10260887.v1

Posted

Nov 13, 2019

Peter St. John, Yanfei Guan, Yeonjoon Kim, Seonah Kim, Robert Paton

Prediction of Homolytic Bond Dissociation Enthalpies for Organic Molecules at near Chemical Accuracy with Sub-Second Computational Cost

10.26434/chemrxiv.10052048.v2

Posted

Nov 15, 2019

Fatemeh Sadat Minaye Hashemi, Fabio Grillo, Vikram Ravikumar, dominik Benz, Ankit Shekhar, Matt Griffiths, Sean Barry, J. Ruud van Ommen

Thermal Atomic Layer Deposition of Gold Nanoparticles: Controlled Growth and Size Selection for Photocatalysis

10.26434/chemrxiv.10262912.v1

Posted

Nov 15, 2019

Sayan Mondal, Gary Tresadern, Jeremy Greenwood, Byungchan Kim, Joe Kaus, Matt Wirtala, Thomas Steinbrecher, Lingle Wang, Craig Masse, Ramy Farid, Robert Abel

A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules

10.26434/chemrxiv.10263077.v1

Posted

Nov 15, 2019

Dimitri Abrahamsson, June-Soo Park, Marina Sirota, Tracey Woodruff

Using Machine Learning to Estimate Concentrations of Non-Targeted Chemicals Without Analytical Standards

10.26434/chemrxiv.10263296.v1

Posted

Nov 15, 2019

Hao Chen, Mirxan Farizyan, Francesca Ghiringhelli, Manuel van Gemmeren

Sterically Controlled C‒H Olefination of Heteroarenes

10.26434/chemrxiv.10099058.v1

Posted

Nov 15, 2019

Chuhong Wang, Koutarou Aoyagi, Pandu Wisesa, Tim Mueller

Lithium Ion Conduction in Cathode Coating Materials from On-the-Fly Machine Learning

10.26434/chemrxiv.10265639.v1

Posted

Nov 15, 2019

Mykela DeLuca, Christina Janes, David Hibbitts

Contrasting Arene, Alkene, Diene, and Formaldehyde Hydrogenationin H-ZSM-5, H-SSZ-13, and H-SAPO-34 Zeolite Frameworks during MTO

10.26434/chemrxiv.9725948.v2

Posted

Nov 15, 2019

Daniel W. Beh, Warren Piers, Benjamin S. Gelfand, Jian-Bin Lin

Tandem Deoxygenative Hydrosilation of Carbon Dioxide with a Cationic Scandium Hydridoborate and B(C6F5)3

10.26434/chemrxiv.10267739.v1

Posted

Nov 15, 2019

Conor T. Waldt, Sahithi Ananthaneni, Rees Rankin

Towards Quaternary Alloy Au-Pd Catalysts For Direct Synthesis of Hydrogen Peroxide

10.26434/chemrxiv.10262744.v1

Posted

Nov 15, 2019

M. Alexander Ardagh, Manish Shetty, Anatoliy Kuznetsov, Qi Zhang, Phillip Christopher, Dionisios Vlachos, Omar Abdelrahman, Paul Dauenhauer

Catalytic Resonance Theory: Parallel Reaction Pathway Control

10.26434/chemrxiv.10271090.v1

Posted

Nov 15, 2019

Wenke Li, Xiujian Zhao, Chao Liu, François-Xavier Coudert

Ab initio Molecular Dynamics of CdSe Quantum Dots Doped Glasses

10.26434/chemrxiv.10272041.v1

Posted

Nov 15, 2019

Debora Scuderi, Ariel F. Perez-Mellor, Joël Lemaire, Suvasthika Indrajith, Jean-Xavier Bardaud, Antonio Largo, Yannick Jeanvoine, Riccardo Spezia

Infra-Red Assisted Synthesis of Prebiotic Glycine

10.26434/chemrxiv.10275917.v1

Posted

Nov 15, 2019

Aashutosh Mistry, Partha P. Mukherjee

Molar Volume Mismatch: A Malefactor for Irregular Metallic Electrodeposition in Solid Electrolytes

Version undefined posted 17 November 2019

Posted

Nov 17, 2019

10.26434/chemrxiv.10266635.v1

Version undefined posted 17 November 2019

Electrochemical Isoperibolic Calorimetry for D2O Electrolysis

Melvin Miles

Posted

Nov 17, 2019

10.26434/chemrxiv.10269713.v1

Zhenyun Lan, Tejs Vegge, Ivano E. Castelli

Strain Induced Tunability of the Electronic Properties of SrTiO3 Interfaces

10.26434/chemrxiv.10119230.v1

Posted

Nov 20, 2019

Daniel Probst, Jean-Louis Reymond

Visualization of Very Large High-Dimensional Data Sets as Minimum Spanning Trees

10.26434/chemrxiv.9698861.v2

Posted

Nov 20, 2019

Alexander Tygesen, Jinhyun Chang, Tejs Vegge, Juan Maria García Lastra

Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-Rich Compounds

10.26434/chemrxiv.10272647.v1

Posted

Nov 20, 2019

Xianying Han, Patrícia Russo, Claudia Triolo, Saveria Santangelo, Nicolas Goubard-Bretesché, Nicola Pinna

Amorphous Carbon Against Reduced Graphene Oxide in Li- and Na-Ion Electrochemical Storage Devices: The Case of Nb2O5

10.26434/chemrxiv.10274408.v1

Posted

Nov 20, 2019

xiaorui tong, William Bowman, Alejandro Mejia-Giraldo, Peter Crozier, David Mebane

A New Data-Driven Interacting-Defect Model Describing Nanoscopic Grain Boundary Compositions in Ceramics

10.26434/chemrxiv.10277651.v1

Posted

Nov 20, 2019

Martin Hutereau, Peter Banks, Ben Slater, J. Axel Zeitler, Andrew Bond, Michael Ruggiero

Spatially Resolving Anharmonic Lattice Dynamics in Molecular Crystals With X-Ray Diffraction and Terahertz Spectroscopy

10.26434/chemrxiv.10277783.v1

Posted

Nov 20, 2019

A Universal Score for Deconvolution of Intact Protein and Native Electrospray Mass Spectra

Michael Marty

10.26434/chemrxiv.10278041.v1

Posted

Nov 20, 2019

Anna Hiszpanski, Brian Gallagher, Karthik Chellapan, Peggy Li, Shusen Liu, Hyojin Kim, Jinkyu Han, Bhavya Kailkhura, David Buttler, Yong Han

Nanomaterials Synthesis Insights from Machine Learning of Scientific Articles by Extracting, Structuring, and Visualizing Knowledge

10.26434/chemrxiv.10278164.v1

Posted

Nov 20, 2019

Fumitaka Ishiwari, Toshikazu Takata

Rotaxanes with Dynamic Mechanical Chirality: Systematic Studies on Synthesis, Optical Resolution, Racemization, and Chiral-Prochiral Interconversion

10.26434/chemrxiv.10279208.v1

Posted

Nov 20, 2019

Iris E. Schilling, Hans-Peter E. Kohler, Thomas Hofstetter

Effect of Metabolic Constraints on the Observable Isotope Fractionation Associated with Aerobic Biodegradation of Hexachlorocyclohexanes

10.26434/chemrxiv.10279283.v1

Posted

Nov 20, 2019

Abby R. Krause, Haley E. Aynessazian, Monica C. Gonzalez, Adnan M. Khan, Lara R. Lieberman, Meghan H. McNicholas, Nina M. Pelsi, Zachary S. Pierard, Sara M. Rocus, William S. Schjerven, Gregory Kharas

Synthesis and Styrene Copolymerization of Novel Fluoro and Oxy Ring-Disubstituted Isopropyl Phenylcyanoacrylates

10.26434/chemrxiv.10279751.v1

Posted

Nov 20, 2019

Mishu Paul, Rajeev Pathak, Balanarayan Pananghat

Rotatory Response of Molecular Electron Momentum Densities in Linear, Homogeneous Weak Electric Fields : A Topographical Analysis

10.26434/chemrxiv.10280339.v1

Posted

Nov 20, 2019

Anna Notaro, Marta Jakubaszek, Nils Rotthowe, Federica Maschietto, Patrick Felder, Bruno Goud, Mickaël Tharaud, Ilaria Ciofini, Fethi Bedioui, Rainer F. Winter, Gilles Gasser

Increasing the Cytotoxicity of Ru(II) Polypyridyl Complexes by Tuning the Electronic Structure of Dioxo Ligands

10.26434/chemrxiv.10280507.v1

Posted

Nov 20, 2019

Adarsh Dave, Jared Mitchell, Kirthevasan Kandasamy, Sven Burke, Biswajit Paria, Barnabas Poczos, Jay Whitacre, Venkatasubramanian Viswanathan

Autonomous Discovery of Battery Electrolytes with Robotic Experimentation and Machine-Learning

10.26434/chemrxiv.10282112.v1

Posted

Nov 20, 2019

Jiajun Wang, Meng-Yin Li, Jie Yang, Ya-Qian Wang, Xue-Yuan Wu, Jin Huang, Yi-Lun Ying, Yi-Tao Long

Direct Read and Quantify Damage Nucleotide from an Oligonucleotide Using a Single Molecule Interface

10.26434/chemrxiv.10080638.v2

Posted

Nov 20, 2019

S. Giarrusso, Paola Gori-Giorgi

Exchange-Correlation Energy Densities and Response Potentials: Connection Between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond

10.26434/chemrxiv.10283678.v1

Posted

Nov 20, 2019

Lukas Hahn, Matthias Maier, Philipp Stahlhut, Matthias Beudert, Alexander Altmann, Fabian Töppke, Tessa Lühmann, Robert Luxenhofer

Inverse Thermogelation of Aqueous Triblock Copolymer Solutions into Macroporous Shear-Thinning 3D Printable Inks

10.26434/chemrxiv.10283990.v1

Posted

Nov 20, 2019

Jamie Leitch, Tatiana Rogova, Fernanda Duarte, Darren J. Dixon

Dearomative Photocatalytic Construction of Bridged 1,3-Diazepanes

10.26434/chemrxiv.10284104.v1

Posted

Nov 20, 2019

Steven Banik, Kayvon Pedram, Simon Wisnovsky, Nicholas Riley, Carolyn Bertozzi

Lysosome Targeting Chimeras (LYTACs) for the Degradation of Secreted and Membrane Proteins

10.26434/chemrxiv.7927061.v2

Posted

Nov 20, 2019

Nanoscience

Nina Heidary, Nikolay Kornienko

Electrochemical Biomass Valorization on Gold-Metal Oxide Nanoscale Heterojunctions Enables Investigation of both Catalyst and Reaction Dynamics with Operando Surface-Enhanced Raman Spectroscopy

10.26434/chemrxiv.10287534.v1

Posted

Nov 20, 2019

Andrea Testa, Scott J. Hughes, Xavier Lucas, Jane E. Wright, Alessio Ciulli

Structure-Based Design of a Macrocyclic PROTAC

10.26434/chemrxiv.8967941.v2

Posted

Nov 20, 2019

Andrew Medford, Shengchun Yang, Fuzhu Liu

Scalable Approach to High Coverages on Oxides via Iterative Training of a Machine-Learning Algorithm

10.26434/chemrxiv.10288514.v1

Posted

Nov 20, 2019

Rocco Peter Fornari, Murat Mesta, Johan Hjelm, Tejs Vegge, Piotr de Silva

Molecular Engineering Strategies for Symmetric Aqueous Organic Redox Flow Batteries

10.26434/chemrxiv.10288553.v1

Posted

Nov 20, 2019

Suchanuch Sachdev, Rhushabh Maugi, Sam Davis, Scott Doak, Zhaoxia Zhou, Mark Platt

Droplet Factories: Synthesis and Assembly of Silver and Palladium Nanoparticles at the Liquid-Liquid Interface

10.26434/chemrxiv.10288556.v1

Posted

Nov 20, 2019

Opening up Connectivity Between Documents, Structures and Bioactivity

Christopher Southan

10.26434/chemrxiv.10295546.v1

Posted

Nov 20, 2019

Roman Sarott, Matthias Westphal, Patrick Pfaff, Claudia Korn, David Sykes, Gazzi, Thais, Benjamin Brennecke, Kenneth Atz, Marie Weise, Yelena Mostinski, Pattarin Hompluem, Tamara Miljuš, Nicolas Roth, Hermon Asmelash, Man Vong, Wolfgang Guba, Arne C. Rufer, Eric A. Kusznir, Sylwia Huber, Catarina Raposo, Elisabeth A. Zirwes, Anja Osterwald, Anto Pavlovic, Svenja Moes, Jennifer Beck, Irene Benito-Cuesta, Teresa Grande, Alexei Yeliseev, Faye Drawnel, Gabriella Widmer, Daniela Holzer, Tom van der Wel, Harpreet Mandhair, Chen-Yin Yuan, Wiliam Drobyski, Yurii Saroz, Natasha Grimsey, Michael Honer, Jürgen Fingerle, Klaus Gawrisch, Julian Romero, Cecilia J. Hillard, Zoltan V. Varga, Mario van der Stelt, Pal Pacher, Jürg Gertsch, Peter J. McCormick, Christoph Ullmer, Sergio Oddi, Mauro Maccarrone, Dmitry B. Veprintsev, Marc Nazare, Uwe Grether, Erick Carreira

Highly Specific, Fluorescent Cannabinoid Type 2 Receptor Probes Enable Applications in Microscopy, Flow Cytometry and FRET-based Binding Assays

10.26434/chemrxiv.10288547.v1

Posted

Nov 22, 2019

Gazzi, Thais, Benjamin Brennecke, Kenneth Atz, Claudia Korn, David Sykes, Roman C. Sarott, Matthias V. Westphal, Patrick Pfaff, Marie Weise, Yelena Mostinski, Bradley L. Hoare, Tamara Miljuš, Maira Mexi, Wolfgang Guba, André Anker, Arne C. Rufer, Eric A. Kusznir, Sylwia Huber, Catarina Raposo, Elisabeth A. Zirwes, Anja Osterwald, Anto Pavlovic, Svenja Moes, Jennifer Beck, Irene Benito-Cuesta, Teresa Grande, Faye Drawnel, Gabriella Widmer, Daniela Holzer, Tom van der Wel, Harpreet Mandhair, Yurii Saroz, Natasha Grimsey, Michael Honer, Jürgen Fingerle, Klaus Gawrisch, Julian Romero, Cecilia J. Hillard, Peter J. McCormick, Zoltan V. Varga, Mario van der Stelt, Pal Pacher, Jürg Gertsch, Christoph Ullmer, Sergio Oddi, Mauro Maccarrone, Dmitry B. Veprintsev, Erick M. Carreira, Uwe Grether, Marc Nazare

Drug Derived Fluorescent Probes for the Specific Visualization of Cannabinoid Type 2 Receptor - A Toolbox Approach

10.26434/chemrxiv.10283027.v1

Posted

Nov 22, 2019

Kevin Romero, Mitchell Keylor, Markus Griesser, Xu Zhu, Ethan Strobel, Derek Pratt, Corey Stephenson

Synthesis of Vitisin A & D: Thermal Isomerization Enabled by a Persistent Radical Equilibrium

10.26434/chemrxiv.10294826.v1

Posted

Nov 22, 2019

Candace E. Benjamin, Zhuo Chen, Olivia Brohlin, Hamilton Lee, Stefanie Boyd, Duane Winkler, Jeremiah J. Gassensmith

Using FRET to Measure the Time it Takes for a Cell to Destroy a Virus

10.26434/chemrxiv.10299164.v1

Posted

Nov 22, 2019

Parker Deal, Pei Liu, Sarah Al-Abdullatif, Vikram Muller, Kiarash Shamardani, Hillel Adesnik, Evan Miller

Covalently Tethered Rhodamine Voltage Reporters for High Speed Functional Imaging in Brain Tissue

10.26434/chemrxiv.10301735.v1

Posted

Nov 22, 2019

Roberta Properzi, Philip S. J. Kaib, Markus Leutzsch, Gabriele Pupo, Raja Mitra, Chandra Kanta De, Peter R. Schreiner, Benjamin List

Strong and Confined Acid Catalysts Impart Stereocontrol onto the Non-Classical 2-Norbornyl Cation

Version undefined posted 23 November 2019

Posted

Nov 23, 2019

10.26434/chemrxiv.10887914.v1

Tobias Garling, Kramer Campen, Martin Wolf, Martin Thaemer

A General Approach to Combine the Advantages of Collinear and Non-Collinear Spectrometer Designs in Phase-Resolved Second Order Nonlinear Spectroscopy

10.26434/chemrxiv.10288706.v1

Posted

Nov 25, 2019

Chemical Engineering and Industrial Chemistry

Jie Jin, Man Li, Mengting Tang, Yang Li, Yangyang Liu, Hui Cao, Feihu Li

Tailorable Phase and Structural MnO2 as Electrode for Highly Efficient Hybrid Capacitive Desalination (HCDI)

10.26434/chemrxiv.10291976.v1

Posted

Nov 25, 2019

Stanislas Von Euw, Viacheslav Manichev, Margarita Rivers, Nagarajan Murali, Daniel J. Kelly, Paul G Falkowski

Solid-State Phase Transformation and Self-Assembly of Amorphous Nanoparticles into Higher-Order Mineral Structures

10.26434/chemrxiv.10292759.v1

Posted

Nov 25, 2019

katarzyna Orłowska, Katarzyna Rybicka-Jasińska, Piotr Krajewski, Dorota Gryko

Photochemical Doyle-Kirmse Reaction – a Metal-Free Route to Allenes

10.26434/chemrxiv.10293221.v1

Posted

Nov 25, 2019

Samuel Coles, Chanbum Park, Rohit Nikam, Matej Kanduč, Joachim Dzubiella, Benjamin Rotenberg

Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics Simulations

10.26434/chemrxiv.10284266.v1

Posted

Nov 25, 2019

Agriculture and Food Chemistry

Kaifeng Ding, Xiaoyuan Wang, Dmitry Rinberg, Terry Acree

Sniff Olfactometry: Temporal effects on odorant mixture perception in humans

10.26434/chemrxiv.10293395.v1

Posted

Nov 25, 2019

Chemical Education

Michael N. Petterson, Field M. Watts, Emma P. Snyder-White, Sabrina R. Archer, Ginger V. Shultz, Solaire Finkenstaedt-Quinn

Eliciting Student Thinking About Acid-Base Reactions via App and Paper-Pencil Based Problem Solving

10.26434/chemrxiv.10295228.v1

Posted

Nov 25, 2019

Melissa Gray, Michal A. Stanczak, Han Xiao, Johan F. A. Pijnenborg, Natália R. Mantuano, Stacy A. Malaker, Payton A. Weidenbacher, Caitlyn L. Miller, Julia T. Tanzo, Green Ahn, Elliot C. Woods, Heinz Läubli, Carolyn Bertozzi

Targeted Desialylation Overcomes Glyco-Immune Checkpoints and Potentiates the Anticancer Immune Response in Vivo

10.26434/chemrxiv.8187146.v2

Posted

Nov 25, 2019

Panagiotis-Christos Kotsias, Josep Arús-Pous, Hongming Chen, Ola Engkvist, Christian Tyrchan, Esben Jannik Bjerrum

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

10.26434/chemrxiv.9860906.v2

Posted

Nov 25, 2019

Sebastian Gisbertz, Susanne Reischauer, Bartholomäus Pieber

Overcoming Limitations in Dual Photoredox/Nickel catalyzed C–N Cross-Couplings due to Catalyst Deactivation

10.26434/chemrxiv.10298735.v1

Posted

Nov 25, 2019

Milad Narimani, Gabriel da Silva

Thermal Decomposition Kinetics of Glyphosate (GP) and its Metabolite Aminomethylphosphonic Acid (AMPA)

10.26434/chemrxiv.9860753.v2

Posted

Nov 25, 2019

Jordan T. Sutton, Kalavathy Rajan, David P. Harper, Stephen Chmely

Improving UV Curing in Lignin-Containing Photopolymers for Stereolithography by Chemical Reduction and Acetylation

10.26434/chemrxiv.10299416.v1

Posted

Nov 25, 2019

Eike Caldeweyher, Jan-Michael Mewes, Sebastian Ehlert, Stefan Grimme

Extension and Evaluation of the D4 London Dispersion Model for Periodic Systems

10.26434/chemrxiv.10299428.v1

Posted

Nov 25, 2019

Osman Mamun, Kirsten Winther, Jacob Boes, Thomas Bligaard

A Bayesian Framework for Adsorption Energy Prediction on Bimetallic Alloy Catalysts

10.26434/chemrxiv.10295129.v1

Posted

Nov 25, 2019

Asa W. Nichols, Shelby L. Hooe, Joseph S. Kuehner, Diane A. Dickie, Charles Machan

Electrocatalytic CO2 Reduction to Formate with Molecular Fe(III) Complexes Containing Pendent Proton Relays

10.26434/chemrxiv.9120635.v2

Posted

Nov 25, 2019

Marcos N. Morgada, María-Eugenia Llases, Estefania Giannini, María Ana Castro, Pedro M. Alzari, Daniel H. Murgida, María-Natalia Lisa, Alejandro J. Vila

Unexpected Electron Spin Density on the Axial Methionine Ligand in CuA Suggests Its Involvement in Electron Pathways

10.26434/chemrxiv.10295111.v1

Posted

Nov 25, 2019

Yiru Zhang, Jianlei Shen, Rong Hu, Shi Xiujuan, Xianglong Hu, Benzhao He, Anjun Qin, Ben Zhong Tang

Fast Surface Immobilization of Native Proteins through Metal-Free Amino-yne Click Bioconjugation

10.26434/chemrxiv.10303412.v1

Posted

Nov 25, 2019

Florian Bartels, Manuela Weber, Mathias Christmann

Synthesis of Spongidine A, D and Petrosaspongiolide L Methyl Ester Using Pyridine C-H Functionalization

10.26434/chemrxiv.10303883.v1

Posted

Nov 25, 2019

Pavel Pokhilko, Daniil Izmodenov, Anna I. Krylov

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

10.26434/chemrxiv.10308053.v1

Posted

Nov 25, 2019

Osamah Alghazwat, Somayeh Talebzadeh, Yi Liao

Ultrasound Responsive Carbon Monoxide Releasing Micelle

10.26434/chemrxiv.10308071.v1

Posted

Nov 25, 2019

Alessandra De Santi, Maxim Galkin, Ciaran Lahive, Peter Deuss, Katalin Barta

Effective Lignin-First Fractionation of Softwood Lignocellulose Using a Mild Dimethyl Carbonate Organosolv Process

10.26434/chemrxiv.10310945.v1

Posted

Nov 25, 2019

Mark Laws, Charlotte Hind, Andrea Favaron, Shirin Jamshidi, J Mark Sutton, Khondaker Miraz Rahman

N1-Benzofused Modification of Fluoroquinolones Reduces Activity Against Gram- Negative Bacteria

10.26434/chemrxiv.10311686.v1

Posted

Nov 25, 2019

Peter Evans, Daniel Reta, Conrad Goodwin, Fabrizio Ortu, Nicholas Chilton, David Mills

A Double-Dysprosocenium Single-Molecule Magnet Bound Together with Neutral Ligands

10.26434/chemrxiv.10312304.v1

Posted

Nov 25, 2019

Wenzhi Tian, Darci Trader

Discovery of a Small Molecule Probe to Rpn-6, an Essential Subunit of the 26S Proteasome

10.26434/chemrxiv.10312373.v1

Posted

Nov 25, 2019

Gregory S. Day, Jialuo Li, Elizabeth A. Joseph, Peter Metz, Zachary Perry, Matthew R. Ryder, Katharine Page, Hong-Cai Zhou

Metal Oxide Decorated Porous Carbons from Controlled Calcination of a Metal-Organic Framework

10.26434/chemrxiv.10314374.v1

Posted

Nov 25, 2019

Hisham Dokainish, James Gauld

Quantum Mechanical/Molecular Mechanical investigation of the reduction mechanism of Cysteine Sulfinic acid of Peroxiredoxin via Sulfiredoxin

10.26434/chemrxiv.10316162.v1

Posted

Nov 25, 2019

Hisham Dokainish, James Gauld

Computational Approach Choice in Modeling Flexible Enzyme Active Sites

10.26434/chemrxiv.10316177.v1

Posted

Nov 25, 2019

Mathis Baalmann, Laura Neises, Sebastian Bitsch, Hendrik Schneider, Lukas Deweid, Nadja Ilkenhans, Martin Wolfring, Michael J. Ziegler, Philipp Werther, Jonas Wilhelm, Harald Kolmar, Richard Wombacher

A Bioorthogonal Click Chemistry Toolbox for Targeted Synthesis of Branched and Well-Defined Protein-Protein Conjugates

Version undefined posted 26 November 2019

Posted

Nov 26, 2019

10.26434/chemrxiv.10743344.v1

Anna Notaro, Gilles Gasser, Annie Castonguay

Note of Caution for the Aqueous Behavior of Metal-based Drug Candidates

Version undefined posted 26 November 2019

Posted

Nov 26, 2019

10.26434/chemrxiv.10344146.v1

Daniel Koch, Sergei Manzhos

First-Principles Study of the Electrochemical Sodiation of Rutile-Type Vanadium Dioxide

Version undefined posted 26 November 2019

Posted

Nov 26, 2019

10.26434/chemrxiv.10317578.v1

Xianghai Sheng, Lee Thompson, Hrant Hratchian

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Functional Calculations

10.26434/chemrxiv.7976474.v4

Posted

Nov 27, 2019

Sripati Jana, Zhen Yang, Fang Li, Claire Empel, Junming Ho, Rene Koenigs

Photoinduced Proton Transfer Reactions for Mild O-H Functionalization Reactions of Unreactive Alcohols

10.26434/chemrxiv.10317947.v1

Posted

Nov 27, 2019

Alejandra Gomez-Torres, J. Rolando Aguilar-Calderón, Carlos Saucedo, Aldo Jordan, Alejandro J. Metta-Magaña, Balazs Pinter, Skye Fortier

Reversible Oxidative-Addition and Reductive-Elimination of Thiophene from a Titanium Complex and Its Thermally-Induced Hydrodesulfurization Chemistry

10.26434/chemrxiv.10321946.v1

Posted

Nov 27, 2019

Sedef Karabiyikoglu, Alexandre Brethomé, Thomas Palacin, Robert Paton, Stephen P. Fletcher

Enantiomerically Enriched Tetrahydropyridine Allyl Chlorides

10.26434/chemrxiv.8181686.v2

Posted

Nov 27, 2019

Chemical Engineering and Industrial Chemistry

Luqman Hakim Mohd Azmi, Daryl R. Williams, Bradley P. Ladewig

Can Metal Organic Frameworks Outperform Adsorptive Removal of Harmful Phenolic Compound 2-Chlorophenol by Activated Carbon?

10.26434/chemrxiv.10320752.v1

Posted

Nov 27, 2019

Abanoub Mikhael, Kristina Jurcic, Celine Schneider, David carr, Gregory L. Fisher, Travis D. Fridgen, Alberto Diego-Taboada, Grahame Mackenzie, JOSEPH BANOUB

Demystifying and Unravelling the Factual Molecular Structure of the Biopolymer Sporopollenin

10.26434/chemrxiv.10059860.v2

Posted

Nov 27, 2019

Chemical Education

Lucas Busta, Sabrina E. Russo

Integrating Disciplines in a Plant Chemistry Laboratory Module to Enhance Interdisciplinary and Scientific Thinking in Undergraduate Students

10.26434/chemrxiv.10325984.v1

Posted

Nov 27, 2019

Joel Schneider, Jon Baker, Stacey Bent

The Influence of Ozone: Superstoichiometric Oxygen in Atomic Layer Deposition of Fe2O3 Using tert-Butylferrocene and O3

10.26434/chemrxiv.10413779.v1

Posted

Nov 27, 2019

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

10.26434/chemrxiv.10347566.v1

Posted

Nov 27, 2019

Carolina Ardila-Suárez, Daniel R. Molina V., Halima Alem, Víctor Gabriel Baldovino Medrano, Gustavo E Ramírez-Caballero

Synthesis of Ordered Microporous/Macroporous MOF-808 through Modulator-Induced Defect Formation, and Surfactant Self-Assembly Strategies

10.26434/chemrxiv.10316924.v1

Posted

Nov 27, 2019

Yuxuan Ye, Ilia Kevlishvili, Sheng Feng, Peng Liu, Stephen L. Buchwald

Highly Enantioselective Synthesis of Indazoles with a C3-Quaternary Chiral Center Using CuH Catalysis

10.26434/chemrxiv.10324400.v1

Posted

Nov 27, 2019

Alejandra Gomez-Torres, J. Rolando Aguilar-Calderón, Angela M. Encerrado-Manriquez, Maren Pink, Alejandro J. Metta-Magaña, Wen-Yee Lee, Skye Fortier

Titanium-Mediated Catalytic Hydrogenation of Monocyclic and Polycyclic Arenes

10.26434/chemrxiv.10325204.v1

Posted

Nov 27, 2019

Karolina Matuszek, R. Vijayaraghavan, Mega Kar, Douglas Macfarlane

The Role of H-bonding in Phase Change Materials

10.26434/chemrxiv.10325726.v1

Posted

Nov 27, 2019

MD. Waseem Hussain, Vipin Bhardwaj, ARKAPRABHA GIRI, Ajit Chande, Abhijit Patra

Functional Ionic Porous Frameworks Based on Triaminoguanidinium for CO2 Conversion and Combating Microbes

10.26434/chemrxiv.10332431.v1

Posted

Nov 27, 2019

Thomas Siemon, Zhangqian Wang, Guangkai Bian, Tobias Seitz, Ziling Ye, Yan Lu, Shu Cheng, Yunkun Ding, Zixin Deng:, Tiangang Liu, Mathias Christmann

Microbe Engineering of Guaia-6,10(14)-diene as a Building Block for the Semisynthetic Production of Plant-Derived (−)-Englerin A

10.26434/chemrxiv.10333625.v1

Posted

Nov 27, 2019

Xu Chen, Rong Hu, Bo Song, Anjun Qin, Ben Zhong Tang

Aroylacetylene Based Amino-Yne Click Polymerization toward Nitrogen Containing Polymers

10.26434/chemrxiv.10431260.v1

Posted

Nov 27, 2019

Jie Deng, Dominik Bezold, Henning J. Jessen, Andreas Walther

Light-Powered, yet Chemically Fueled, Dissipative DNA Systems with Transient Lifecycles

10.26434/chemrxiv.10453769.v1

Posted

Nov 28, 2019

Simon Schnell, Lukas Hoff, Advaita Panchagnula, Simon Sieber, Anthony Linden, Karl Gademann

3-Bromotetrazine: A Versatile Precursor for the Synthesis of 3-Monosubstituted s-Tetrazines and the Labelling of Macromolecules

10.26434/chemrxiv.10518857.v1

Posted

Nov 28, 2019

Gangothri Venkataswamy, Nisha kiran Meena, Kavya K Naik, Nanishankar Harohally

Capsaicin Entrapment in Metal-Organic Framework Material Derived from γ-Cyclodextrin

10.26434/chemrxiv.10484192.v1

Posted

Nov 28, 2019

Polina Tereshchuk, Diana Golodnitsky, Amir Natan

Trends in the Adsorption of Oxygen and Li2O2 on Transition-metal Carbide Surfaces: A Theoretical Study

10.26434/chemrxiv.10508381.v1

Posted

Nov 28, 2019

Mark Platt, Rhushabh Maugi

Incorporating Peptide Aptamers into Resistive Pulse Sensing

10.26434/chemrxiv.10593845.v1

Posted

Nov 28, 2019

Tatiana Woller, Ambar Banerjee, Nitai Sylvetsky, Xavier Deraet, Frank De Proft, Gershom Martin, Mercedes Alonso

Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems

10.26434/chemrxiv.10564115.v1

Posted

Nov 28, 2019

Nathan O'Brien, Polla Rouf, Rouzbeh Samii, Karl Rönnby, Sydney C. Buttera, Ivan G. Ivanov, Vadim Kessler, Lars Ojamäe, Henrik Pedersen

In-situ Activation of a Highly Volatile and Thermally Stable Indium(III) Triazenide Precursor for Epitaxial Growth of Indium Nitride by Atomic Layer Deposition

10.26434/chemrxiv.10565588.v1

Posted

Nov 28, 2019

Till Fuchs, Sean Culver, Paul Till, Wolfgang Zeier

Defect-Mediated Conductivity Enhancements in Na3-xPn1-xWxS4 (Pn = P, Sb) using Aliovalent Substitutions

10.26434/chemrxiv.9943961.v2

Posted

Nov 29, 2019

Maghesree Chakraborty, Jinyu Xu, Andrew White

Is Preservation of Symmetry Necessary for Coarse-Graining?

10.26434/chemrxiv.10728128.v1

Posted

Nov 29, 2019

Harshal Patel, Thanh Huyen Tran, Christopher Sumby, Lukáš Pašteka, Thomas Fallon

Boronate Ester Bullvalenes

10.26434/chemrxiv.10732838.v1

Posted

Nov 29, 2019

Agnieszka Kuc, Maximilian Springer, Kamal Batra, Rosalba Juarez-Mosqueda, Christof Wöll, Thomas Heine

Proximity Effect in Crystalline Framework Materials: Stacking-Induced Functionality in MOFs and COFs

10.26434/chemrxiv.9912812.v2

Posted

Nov 29, 2019

Benjamin Williamson, Thomas Featherstone, Sanjayan Sathasivam, Jack Swallow, Huw Shiel, Leanne Jones, Matthew Smiles, Anna Regoutz, Tien-Lin Lee, Xueming Xia, Chris Blackman, Pardeep Thakur, Claire Carmalt, Ivan Parkin, Tim Veal, David Scanlon

Resonant Ta Doping for Enhanced Mobility in Transparent Conducting SnO2

10.26434/chemrxiv.10561145.v1

Posted

Nov 29, 2019

Roman Kempt, Agnieszka Kuc, Thomas Heine

Two-Dimensional Noble-Metal Dichalcogenides and Phosphochalcogenides

10.26434/chemrxiv.10693025.v1

Posted

Nov 29, 2019

Eliot Woods, Alexandra Berl, Julia Kalow

Photocontrolled Synthesis of N-Type Conjugated Polymers

10.26434/chemrxiv.8378405.v2

Posted

Nov 29, 2019

Architecture of Allosteric Structure. Demonstration of the Fundamental Element of Allosteric Structure of Human Hemoglobin. O2-Equilibrium Binding Curve of Purified Human Hemoglobin in an Effector-Free Supporting Electrolyte.

Francis Knowles

10.26434/chemrxiv.10717343.v1

Posted

Nov 29, 2019

Francis Knowles, Douglas Magde

Architecture of Allosteric Structure. Equation of State Containing Three Unknown Quantities for Fractional Saturation of whole Human Blood with O2: Formatting the Adair Equation to Accommodate Ordered Equivalent Sequences of O2-Binding Reactions and a Single Conformation Change Not Concerted with O2 Binding

10.26434/chemrxiv.10721087.v1

Posted

Nov 29, 2019

yuanyuan li, Zhaochong Cai, shunjie liu, Haoke Zhang, sherman Wong, Jacky W. Y. Lam, Ryan Tsz Kin Kwok, Jun Qian, Ben Zhong Tang

Design of AIEgens for Near-Infrared IIb Imaging Through Structural Modulation at Molecular and Morphological Levels

10.26434/chemrxiv.10728086.v1

Posted

Nov 29, 2019

Yan-Cong Chen, Yan Meng, Jiří Tuček, Yan-Jie Dong, Xiao-Wei Song, Guo-Zhang Huang, Chuan-Lei Zhang, Zhao-Ping Ni, Radek Zbořil, Ming-Liang Tong

Light- and Temperature-Assisted Spin State Annealing: Accessing the Hidden Multistability

10.26434/chemrxiv.10736867.v1

Posted

Nov 29, 2019

Devendra K. Dhaked, Laura Guasch, Marc Nicklaus

Tautomer Database: A Comprehensive Resource for Tautomerism Analyses

10.26434/chemrxiv.10790369.v1

Posted

Nov 29, 2019

Devendra K. Dhaked, Wolf Ihlenfeldt, Hitesh Patel, Marc Nicklaus

Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2

10.26434/chemrxiv.10794962.v1

Posted

Nov 29, 2019

Cristina Paissoni, Alexander Jussupow, Carlo Camilloni

Determination of Protein Structural Ensembles by Hybrid-Resolution SAXS Restrained Molecular Dynamics.

10.26434/chemrxiv.8798285.v2

Posted

Nov 29, 2019

Alexander S. Burns, Charles dooley, Paul R. Carlson, Joseph W. Ziller, Scott Rychnovsky

Relative and Absolute Structure Assignments of Alkenes Using Crystalline Osmate Derivatives for X-Ray Analysis

10.26434/chemrxiv.10830143.v1

Posted

Nov 29, 2019

Francis Knowles, Douglas Magde

Resolution of the Equilibrium Constant for the T State → RState Conformational Change of Human Hemoglobin into Endothermic and Exothermic Component Reactions

10.26434/chemrxiv.10838249.v1

Posted

Nov 29, 2019

Francis Knowles, Samantha J. Doyle, Douglas Magde

Architecture of Allosteric Structure. Rate Equations, Rate Constants, and Equilibrium Constants for Reaction of: Hb4 with O2 and (HbO2)4 with Dithionate, in the Presence of 2,3-Bisphosphoglycerate

10.26434/chemrxiv.10844381.v1

Posted

Nov 29, 2019

Alex Zhou, Michael Schauperl, Paul Nerenberg

Benchmarking Electronic Structure Methods for Accurate Fixed-Charge Electrostatic Models

10.26434/chemrxiv.9985079.v2

Posted

Nov 29, 2019

Zhenzhuo Lan, Shaama Mallikarjun Sharada

Linear Free Energy Relationships for Transition Metal Complex Chemistry: Opportunity or Pipe Dream?

10.26434/chemrxiv.10871882.v1

Posted

Nov 29, 2019

Nanoscience

Yu Wang, Xiao-He Liu, Qiankun Wang, Martin Quick, Sergey Kovalenko, Qing-Yun Chen, Norbert Koch, Nicola Pinna

Insights into Charge Transfer at the Cluster/semiconductor Interface for In-Depth Understanding the Role of Atomically Precise Silver Cluster

10.26434/chemrxiv.11012369.v1

Posted

Nov 29, 2019

Shae-Lynn Lahey, Christopher Rowley

Simulating Protein-Ligand Binding with Neural Network Potentials

10.26434/chemrxiv.11051315.v1

Posted

Nov 29, 2019

Marc R. Becker, Jolene P. Reid, Katie Rykaczewski, Corinna Schindler

Models for Understanding Divergent Reactivity in Lewis Acid-Catalyzed Transformations of Carbonyls and Olefins

10.26434/chemrxiv.11119883.v1

Posted

Nov 29, 2019

Diego Andrada, Sergi Danés, Lisa Wirtz, Carsten Mueller, Volker Huch, Theresa Block, Rainer Pöttgen, André Schäfer

On the Bonding Situation in Stannocene and Plumbocene N-Heterocyclic Carbene Complexes

10.26434/chemrxiv.11089097.v1

Posted

Nov 29, 2019

Margarita Vallejos, Guillermo Labadie

Insight on the Factors Controlling the Equilibrium of Allylic Azides

10.26434/chemrxiv.11094986.v1

Posted

Nov 29, 2019

Antonio De Nicola, Thereza A. Soares, Sigbjørn Løland Bore, G. J. Agur Sevink, Michele Cascella, Giuseppe Milano

Aggregation of Lipid A Variants: a Hybrid Particle-Field Model

10.26434/chemrxiv.11101637.v1

Posted

Nov 29, 2019

Hunter O. Ford, Bumjun Park, Jizhou Jiang, Jennifer Schaefer

Enhanced Li+ Conduction Within Single-Ion Conducting Crosslinked Gel via Reduced Cation-Polymer Interaction

10.26434/chemrxiv.11102762.v1

Posted

Nov 29, 2019

Yaochun Yu, Kunyang Zhang, Zhong Li, Changxu Ren, Jinyong Liu, Yujie Men

Microbial Cleavage of C‒F Bonds in Per- and Polyfluoroalkyl Substances via Dehalorespiration

10.26434/chemrxiv.8245679.v4

Posted

Nov 29, 2019

Andrey Lvov, Anton Yadykov, Konstantin Lyssenko, Valerii Shirinian, Marat M. Khusniyarov

Reversible Shifting of a Chemical Equilibrium by Light: The Case of Keto-Enol Tautomerism of a β-Ketoester

10.26434/chemrxiv.11106347.v1

Posted

Nov 29, 2019

Tzonka Mineva, Eddy Dib, Arnold Gaje, Hugo Petitjean, Jean-Louis Bantignies, Bruno Alonso

Zeolite Structure Direction: Identification, Strength and Involvement of Weak CH…O Hydrogen Bonds

10.26434/chemrxiv.11108792.v1

Posted

Nov 29, 2019

Michael Hope, Bernadine L. D. Rinkel, Anna B. Gunnarsdottir, Katharina Marker, Svetlana Menkin, Subhradip Paul, Ivan Sergeyev, Clare P. Grey

DNP-enhanced NMR of Lithium Dendrites: Selective Observation of the Solid–Electrolyte Interphase

10.26434/chemrxiv.10298438.v2

Posted

Nov 29, 2019

Jian Li, Fengjuan Pan, Shipeng Geng, Cong Lin, Mathieu Allix, Xiaojun Kuang, Jianhua Lin, Junliang Sun

Modulated Structure Determination and Ion Transport Mechanism of Oxide-Ion Conductor CeNbO4+δ

10.26434/chemrxiv.11109536.v1

Posted

Nov 29, 2019

Michael Bæk,, Pablo Martín-Gago, Jonas S. Laursen, Julie L. H. Madsen, Saswati Chakladar, Christian Adam Olsen

Activity-Dependent Probes Containing Epsilon-N-Thioacyllysine and -Epsilon-N-Acyl-(Delta-Aza)lysine Residues

10.26434/chemrxiv.10315502.v1

Posted

Nov 29, 2019

Mario Gutierrez, Cristina Martín, Mark Van der Auweraer, Johan Hofkens, Jin-Chong Tan

Optoelectronic Materials Based on Gaq3@ZIF-8 Metal-Organic Framework Composites for Solid-State Lighting

10.26434/chemrxiv.10315901.v1

Posted

Nov 29, 2019

Igor Polyakov, Bella Grigorenko, Alexander Nemukhin

Modeling Structure and Absorption Spectra of the Bacteriophytochrome-Based Fluorescent Protein IFP1.4

10.26434/chemrxiv.10297925.v1

Posted

Nov 29, 2019

ali abbaspour tamijani, Jennifer Bjorklund, Jeffrey Catalano, Sara E. Mason

First-Principles Characterization and Comparison of Clean, Hydrated, and Defect α-Al2O3 (110) Surfaces

10.26434/chemrxiv.11154722.v1

Posted

Nov 29, 2019

Aleksandr Avramenko, Aaron Rury

Quantum Control of Ultrafast Internal Conversion using Nano-Confined Virtual Photons