Archive | ChemRxiv | Cambridge Open Engage

Hugo Lopez, Karine Le Barch, Mélanie Ethève-Quelquejeu, Samuela Pasquali, Antoine Taly

Poster Session with Peer Grading

Posted

Jul 02, 2018

10.26434/chemrxiv.6726161.v1

Catalysis

Bruno Ramos, Atieh Parisi Couri, Shinichi Ookawara, Antonio Carlos Silva Costa Teixeira

Single-Phase Flow in a Micro-Structured Packed Bed Photo-Reactor: Effect of Packing Size on Flow Regime and on the Reactor Performance for Homogeneous Photocatalysis

Posted

Jul 02, 2018

10.26434/chemrxiv.6726395.v1

Organometallic Chemistry

Yun-Long Hou, Mu-Qing Li, Shengxian Cheng, Yingxue Diao, Filipe Vilela, Yonghe He, Jun He, Zhengtao Xu

Dramatic Improvement of Stability by In-Situ Linker Cyclization of a Metal-Organic Framework

Posted

Jul 02, 2018

10.26434/chemrxiv.6726437.v1

Catalysis

Lee J. Durndell, Mark A. Isaacs, Karen Wilson, Adam F. Lee

Cascade Aerobic Selective Oxidation over Contiguous Dual Catalyst Beds in Continuous Flow

Posted

Jul 02, 2018

10.26434/chemrxiv.6726800.v1

Benjamin R. Jagger, Christoper T. Lee, Rommie Amaro

Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach

Posted

Jul 02, 2018

10.26434/chemrxiv.6726977.v1

Julian Rudolph, Christoph R. Jacob

Revisiting the Dependence of Cu K-Edge X-Ray Absorption Spectra on Oxidation State and Coordination Environment

Posted

Jul 03, 2018

10.26434/chemrxiv.6217085.v2

Hojoon Park, Nikita Chekshin, Peng-Xiang Shen, jin-quan yu

Ligand-Enabled, Palladium-Catalyzed Beta-C (sp3)–H Arylation of Weinreb Amides

Posted

Jul 06, 2018

10.26434/chemrxiv.6752867.v1

Nanoscience

Qing Zhao, Heather J. Kulik

Electronic Structure Origins of Surface-Dependent Growth in III-V Quantum Dots

Posted

Jul 06, 2018

10.26434/chemrxiv.6750062.v1

Zied Gaieb, Conor Parks, Michael Chiu, Huanwang Yang, Chenghua Shao, Patrick Walters, Millard Lambert, Neysa Nevins, Scott D. Bembenek, Stephen K. Burley, Rommie E. Amaro, Michael K. Gilson

D3R Grand Challenge 3: Blind Prediction of Protein-Ligand Poses and Affinity Rankings

Posted

Jul 06, 2018

10.26434/chemrxiv.6752831.v1

Hachemi Kadri, Taher E. Taher, Qin Xu, Richard T. Bryan, Benjamin E. Willcox, Youcef Mehellou

Aryloxy Triester Phosphonamidates of Phosphoantigens Exhibit Favorable Stability and Potent Activation of Vγ9/Vδ2 T‐Cells

Posted

Jul 06, 2018

10.26434/chemrxiv.6755033.v1

Richard Mandle, John W. Goodby

A Novel Nematic-Like Mesophase Induced in Dimers, Trimers and Tetramers Doped with a Highly Chiral Additive

Posted

Jul 06, 2018

10.26434/chemrxiv.6755705.v1

Paesani Lab, Pushp Bajaj, Marc Riera

Chemical Accuracy in Modeling Halide Ion Hydration from Many-Body Representations

Posted

Jul 09, 2018

10.26434/chemrxiv.6789326.v1

Muhammed Acikgoz, Jaren Harrell, Michele Pavanello

Seeking a Structure-Function Relationship for γ-Al2O3 Surfaces

Posted

Jul 09, 2018

10.26434/chemrxiv.6789974.v1

Organometallic Chemistry

Joel D. Smith, Edwina Chih, Warren Piers, Denis M. Spasyuk

Tuning Iridium(I) PCcarbeneP Frameworks for Facile Cooperative N2O Reduction

Posted

Jul 10, 2018

10.26434/chemrxiv.6771695.v2

Fabrizio Ortu, Daniel Reta, You-Song Ding, Conrad A. P. Goodwin, Matthew P. Gregson, Eric J. L. McInnes, Richard E. P. Winpenny, Yan-Zhen Zheng, Stephen T. Liddle, David P. Mills, Nicholas F. Chilton

Zero-Field Quantum Tunneling of the Magnetization in a Series of High Energy-Barrier Dysprosium (III) Single-Molecule Magnets

Posted

Jul 10, 2018

10.26434/chemrxiv.6790568.v1

Kryštof Březina, Elise Duboué-Dijon, Vladimír Palivec, Jiří Jiráček, Tomáš Křížek, Cristina M. Viola, Timothy R. Ganderton, Andrzej M. Brzozowski, Pavel Jungwirth

Can Arginine inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study

Posted

Jul 11, 2018

10.26434/chemrxiv.6797525.v1

Helge S. Stein, Dan Guevarra, Paul F Newhouse, Edwin Soedarmadji, John Gregoire

Machine Learning of Optical Properties of Materials - Predicting Spectra from Images and Images from Spectra

Posted

Jul 11, 2018

10.26434/chemrxiv.6726317.v1

Yan-Qiong Sun, Ran Xiao, Jun He, Matthias Zeller, Wai-Yeung Wong, Zhengtao Xu

Symmetrically Backfolded Molecules Emulating the Self-Similar Features of Sierpinski Triangle

Posted

Jul 12, 2018

10.26434/chemrxiv.6802454.v1

Diptarka Hait, Martin Head-Gordon

How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry

Posted

Jul 13, 2018

10.26434/chemrxiv.6449693.v2

Christina E. Boville, Remkes A. Scheele, Philipp Koch, Sabine Brinkmann-Chen, Andrew R. Buller, Frances H. Arnold

Engineered Biosynthesis of β-Alkyl Tryptophan Analogs

Posted

Jul 13, 2018

10.26434/chemrxiv.6813446.v1

Benjamin Sanchez-Lengeling, Loic Roch, Jose Dario Perea, Stefan Langner, Christoph J. Brabec, Alan Aspuru-Guzik

A Bayesian Approach to Predict Solubility Parameters

Posted

Jul 16, 2018

10.26434/chemrxiv.6189617.v2

Aleksej Friedrich, Olga S. Bokareva, Shu-Ping Luo, Henrik Junge, Matthias Beller, Oliver Kühn, Stefan Lochbrunner

Effective Quenching and Excited-State Relaxation of a Cu(I) Photosensitizer Addressed by Time-Resolved Spectroscopy and TDDFT Calculations

Posted

Jul 16, 2018

10.26434/chemrxiv.6188654.v2

Olivier Charles Gagné, Patrick H.J. Mercier, Frank Christopher Hawthorne

A Priori Bond-Valence and Bond-Length Calculations in Rock-Forming Minerals

Posted

Jul 16, 2018

10.26434/chemrxiv.6462002.v2

Hattie Ring, Zhe Gao, Nathan D. Klein, Michael Garwood, John C. Bischof, Christy L. Haynes

Ferrozine Assay for Simple and Cheap Iron Analysis of Silica-Coated Iron Oxide Nanoparticles

Posted

Jul 16, 2018

10.26434/chemrxiv.6815672.v1

Laura Abad Galán, Alexandre Sobolev, Brian Skelton, Eli Zysman-Colman, Mark Ogden, Massimiliano Massi

Energy Transfer Between Eu3+ and Nd3+ in Near-Infrared Emitting β-Triketonate Coordination Polymers

Posted

Jul 17, 2018

10.26434/chemrxiv.6008294.v3

Catalysis

Yiming Zhao, Huy van Nguyen, Louise Male, Philip Craven, Benjamin R. Buckley, John Fossey

Phosphino-Triazole Ligands for Palladium-Catalysed Cross-Coupling

Posted

Jul 17, 2018

10.26434/chemrxiv.6823259.v1

Polymer Science

Valentina Guccini, Shun Yu, Michael Agthe, Korneliya Gordeyeva, Yulia Trushkina, Andreas Fall, Christina Schütz, Germán Salazar-Alvarez

Inducing Nematic Ordering of Cellulose Nanofibers using Osmotic Dehydration

Posted

Jul 18, 2018

10.26434/chemrxiv.6799004.v2

Noor Eldabagh, Matthew Micek, A. Eugene DePrince, III, Jonathan J. Foley

Resonance Energy Transfer Mediated by Metal-Dielectric Composite Nanostructures

Posted

Jul 18, 2018

10.26434/chemrxiv.6831065.v1

Andrey Krutilin, Stephanie Maier, Raphael Schuster, Sebastian Kruber, Marcel Kwiatkowski, Wesley D. Robertson, Dwayne R. J. Miller, Hartmut Schluter

Sampling of Tissues with Laser Ablation for bottom-up Proteomics: Comparison of Picosecond Infrared Laser (PIRL) and Microsecond Infrared Laser (MIRL)

Posted

Jul 19, 2018

10.26434/chemrxiv.6825401.v2

Mei Wang, Chiwoo Park, Taylor Woehl

Quantifying the Nucleation and Growth Kinetics of Electron Beam Nanochemistry with Liquid Cell Scanning Transmission Electron Microscopy

Posted

Jul 19, 2018

10.26434/chemrxiv.6834635.v1

Younghwan Cha, Jung-In Lee, Panpan Dong, Xiahui Zhang, Min-Kyu Song

Novel CO2-Thermic Oxidation Process with Mg-Based Intermetallic Compounds and Its Application to Energy Storage Materials

Posted

Jul 19, 2018

10.26434/chemrxiv.6838478.v1

Pengcheng Gao, Qun Ma, Rui Liu, Xiaoding Lou, Yu Huang, Baocheng Zhang, Fan Xia

Role of Quantum Effect for Nano-confined Substance Ultrafast Flow

Posted

Jul 20, 2018

10.26434/chemrxiv.6840047.v1

Wolfgang Domcke, Johannes Ehrmaier, Andrzej L. Sobolewski

Solar Energy Harvesting with Carbon Nitrides: Do We Understand the Mechanism?

Posted

Jul 20, 2018

10.26434/chemrxiv.6843812.v1

10.26434/chemrxiv.6845270.v1

Expressing Raman Spectral Details Through Raman Parameter Information Diagram (RAPID)

Rajesh Kumar

Posted

Jul 23, 2018

Marcin Miklitz, Kim Jelfs

pywindow: Automated Structural Analysis of Molecular Pores

Posted

Jul 23, 2018

10.26434/chemrxiv.6850109.v1

Maria Czarnek, David Mason, Gal Haimovich, Víctor F. Puntes, Paolo Bergese, Joanna Bereta, Raphaël Lévy

Re-Evaluating the Spherical-Nucleic-Acid Technology

Posted

Jul 23, 2018

10.26434/chemrxiv.6633980.v3

Sarah L. Collins, Jaideep Saha, Laure C. Bouchez, Ester M. Hammond, Stuart Conway

Hypoxia-Activated Small Molecule-Induced Gene Expression

Posted

Jul 24, 2018

10.26434/chemrxiv.6852035.v1

Shrikrishnan Sankaran, Aránzazu del Campo

Optoregulated Protein Release from an Engineered Living Material

Posted

Jul 24, 2018

10.26434/chemrxiv.6852617.v1

Pascal T. Merz, Michael R. Shirts

Testing for Physical Validity in Molecular Simulations

Posted

Jul 24, 2018

10.26434/chemrxiv.6005279.v2

Aron Hakonen, Jonathon E. Beves

Hue Parameter Fluorescence Identification of Edible Oils with a Smartphone

Posted

Jul 24, 2018

10.26434/chemrxiv.6854486.v1

Nanoscience

Gaolei Zhan, Younes Makoudi, Judicael Jeannoutot, Simon Lamare, Michel Féron, Frank Palmino, Marie-Laure Bocquet, Christophe M. Thomas, Frédéric Chérioux

On-Surface Radical Oligomerisation: A New Approach to STM Tip-Induced Reactions

Posted

Jul 25, 2018

10.26434/chemrxiv.6860105.v1

Earth, Space, and Environmental Chemistry

Subramanian Ramachandran, Aja Ellis, Elvis Torres-Delgado, Rebecca Tanzer, Carl Malings, Felipe Rivera, Maité Morales, Darrel Baumgardner, Albert Presto, Olga L. Mayol-Bracero

Air Quality in Puerto Rico in the Aftermath of Hurricane Maria: A Case Study on the Use of Lower-Cost Air Quality Monitors

Posted

Jul 25, 2018

10.26434/chemrxiv.6452828.v2

William A. Shirley, Brian P. Kelley, Yohann Potier, John H. Koschwanez, Robert Bruccoleri, Michael Tarselli

Unzipping Natural Products: Improved Natural Product Structure Predictions by Ensemble Modeling and Fingerprint Matching

Posted

Jul 26, 2018

10.26434/chemrxiv.6863864.v1

Enrico Berardo, Rebecca L. Greenaway, Lukas Turcani, Ben M. Alston, Michael J. Bennison, Marcin Miklitz, Rob Clowes, Micheal E. Briggs, Andrew I. Cooper, Kim Jelfs

Computationally-Inspired Discovery of an Unsymmetrical Porous Organic Cage

Posted

Jul 26, 2018

10.26434/chemrxiv.6863684.v1

Kathryn Kellett, Brendan M. Duggan, Michael Gilson

Facile Synthesis of a Diverse Library of Mono-3-substituted β-Cyclodextrin Analogues

Posted

Jul 26, 2018

10.26434/chemrxiv.6453302.v2

10.26434/chemrxiv.6870830.v1

Boehmite Nanofiber-Reinforced Resorcinol-Formaldehyde Macroporous Monoliths for Heat/Flame Protection

Gen Hayase

Posted

Jul 27, 2018

Rosie Upton, Lukasz G. Migas, Kamila J. Pacholarz, Richard G. Beniston, David Firth, Sian Estdale, Perdita E. Barran

Hybrid Mass Spectrometry Methods Reveal Lot-to-Lot Differences and Delineate the Effects of Glycosylation on the Structure of Herceptin®

Posted

Jul 30, 2018

10.26434/chemrxiv.6871472.v1

Oleg Gradov, Margaret Gradova

Structural Macrokinetics of Biomimetic Processes in Artificial Cells

Posted

Jul 30, 2018

10.26434/chemrxiv.6871775.v1

Robin Winter, Floriane Montanari, Frank Noé, Djork-Arné Clevert

Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations

Posted

Jul 30, 2018

10.26434/chemrxiv.6871628.v1

Chemical Education

10.26434/chemrxiv.6874886.v1

A Master Class in Dimensional Analysis: the Universal Gas Constant

john andraos

Posted

Jul 30, 2018

Zygmunt Staniszewski, Peter Sobolewski, Agnieszka Piegat, Miroslawa El Fray

The effects of nano-sized carbon fillers on the physico-chemical, mechanical, and biological properties of polyester nanocomposites

Posted

Jul 31, 2018

10.26434/chemrxiv.6300095.v2