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Category: Organic Chemistry
,
Working Paper
, Title:

Organic Nanosynthesis of Ancient Windmill-like Window Gridarenes at Molecular Scale

, Authors: Ying Wei, Quanyou Feng, Hui Liu, Xiuling Wang, Dongqing Lin, Fengning Guo, Changjin Ou, Songlin Xie, Mingdong Yi, Linghai Xie, Wei Huang
Version undefined posted 02 July 2018
Posted
Jul 02, 2018
10.26434/chemrxiv.6729113.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Poster Session with Peer Grading

, Authors: Hugo Lopez, Karine Le Barch, Mélanie Ethève-Quelquejeu, Samuela Pasquali, Antoine Taly
Version undefined posted 02 July 2018
Posted
Jul 02, 2018
10.26434/chemrxiv.6726161.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Bruno Ramos, Atieh Parisi Couri, Shinichi Ookawara, Antonio Carlos Silva Costa Teixeira
Version undefined posted 02 July 2018
Posted
Jul 02, 2018
10.26434/chemrxiv.6726395.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Yun-Long Hou, Mu-Qing Li, Shengxian Cheng, Yingxue Diao, Filipe Vilela, Yonghe He, Jun He, Zhengtao Xu
Version undefined posted 02 July 2018
Posted
Jul 02, 2018
10.26434/chemrxiv.6726437.v1
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Lee J. Durndell, Mark A. Isaacs, Karen Wilson, Adam F. Lee
Version undefined posted 02 July 2018
Posted
Jul 02, 2018
10.26434/chemrxiv.6726800.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Benjamin R. Jagger, Christoper T. Lee, Rommie Amaro
Version undefined posted 02 July 2018
Posted
Jul 02, 2018
10.26434/chemrxiv.6726977.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Julian Rudolph, Christoph R. Jacob
Version undefined posted 03 July 2018
Posted
Jul 03, 2018
10.26434/chemrxiv.6217085.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Hojoon Park, Nikita Chekshin, Peng-Xiang Shen, jin-quan yu
Version undefined posted 06 July 2018
Posted
Jul 06, 2018
10.26434/chemrxiv.6752867.v1
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Qing Zhao, Heather J. Kulik
Version undefined posted 06 July 2018
Posted
Jul 06, 2018
10.26434/chemrxiv.6750062.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 06 July 2018
Posted
Jul 06, 2018
10.26434/chemrxiv.6752831.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Hachemi Kadri, Taher E. Taher, Qin Xu, Richard T. Bryan, Benjamin E. Willcox, Youcef Mehellou
Version undefined posted 06 July 2018
Posted
Jul 06, 2018
10.26434/chemrxiv.6755033.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Richard Mandle, John W. Goodby
Version undefined posted 06 July 2018
Posted
Jul 06, 2018
10.26434/chemrxiv.6755705.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Paesani Lab, Pushp Bajaj, Marc Riera
Version undefined posted 09 July 2018
Posted
Jul 09, 2018
10.26434/chemrxiv.6789326.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Seeking a Structure-Function Relationship for γ-Al2O3 Surfaces

, Authors: Muhammed Acikgoz, Jaren Harrell, Michele Pavanello
Version undefined posted 09 July 2018
Posted
Jul 09, 2018
10.26434/chemrxiv.6789974.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Joel D. Smith, Edwina Chih, Warren Piers, Denis M. Spasyuk
Version undefined posted 10 July 2018
Posted
Jul 10, 2018
10.26434/chemrxiv.6771695.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Version undefined posted 10 July 2018
Posted
Jul 10, 2018
10.26434/chemrxiv.6790568.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Kryštof Březina, Elise Duboué-Dijon, Vladimír Palivec, Jiří Jiráček, Tomáš Křížek, Cristina M. Viola, Timothy R. Ganderton, Andrzej M. Brzozowski, Pavel Jungwirth
Version undefined posted 11 July 2018
Posted
Jul 11, 2018
10.26434/chemrxiv.6797525.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Helge S. Stein, Dan Guevarra, Paul F Newhouse, Edwin Soedarmadji, John Gregoire
Version undefined posted 11 July 2018
Posted
Jul 11, 2018
10.26434/chemrxiv.6726317.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Yan-Qiong Sun, Ran Xiao, Jun He, Matthias Zeller, Wai-Yeung Wong, Zhengtao Xu
Version undefined posted 12 July 2018
Posted
Jul 12, 2018
10.26434/chemrxiv.6802454.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Diptarka Hait, Martin Head-Gordon
Version undefined posted 13 July 2018
Posted
Jul 13, 2018
10.26434/chemrxiv.6449693.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Engineered Biosynthesis of β-Alkyl Tryptophan Analogs

, Authors: Christina E. Boville, Remkes A. Scheele, Philipp Koch, Sabine Brinkmann-Chen, Andrew R. Buller, Frances H. Arnold
Version undefined posted 13 July 2018
Posted
Jul 13, 2018
10.26434/chemrxiv.6813446.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Bayesian Approach to Predict Solubility Parameters

, Authors: Benjamin Sanchez-Lengeling, Loic Roch, Jose Dario Perea, Stefan Langner, Christoph J. Brabec, Alan Aspuru-Guzik
Version undefined posted 16 July 2018
Posted
Jul 16, 2018
10.26434/chemrxiv.6189617.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Aleksej Friedrich, Olga S. Bokareva, Shu-Ping Luo, Henrik Junge, Matthias Beller, Oliver Kühn, Stefan Lochbrunner
Version undefined posted 16 July 2018
Posted
Jul 16, 2018
10.26434/chemrxiv.6188654.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Olivier Charles Gagné, Patrick H.J. Mercier, Frank Christopher Hawthorne
Version undefined posted 16 July 2018
Posted
Jul 16, 2018
10.26434/chemrxiv.6462002.v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Hattie Ring, Zhe Gao, Nathan D. Klein, Michael Garwood, John C. Bischof, Christy L. Haynes
Version undefined posted 16 July 2018
Posted
Jul 16, 2018
10.26434/chemrxiv.6815672.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Laura Abad Galán, Alexandre Sobolev, Brian Skelton, Eli Zysman-Colman, Mark Ogden, Massimiliano Massi
Version undefined posted 17 July 2018
Posted
Jul 17, 2018
10.26434/chemrxiv.6008294.v3
 
Category: Catalysis
,
Working Paper
, Title:

Phosphino-Triazole Ligands for Palladium-Catalysed Cross-Coupling

, Authors: Yiming Zhao, Huy van Nguyen, Louise Male, Philip Craven, Benjamin R. Buckley, John Fossey
Version undefined posted 17 July 2018
Posted
Jul 17, 2018
10.26434/chemrxiv.6823259.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Inducing Nematic Ordering of Cellulose Nanofibers using Osmotic Dehydration

, Authors: Valentina Guccini, Shun Yu, Michael Agthe, Korneliya Gordeyeva, Yulia Trushkina, Andreas Fall, Christina Schütz, Germán Salazar-Alvarez
Version undefined posted 18 July 2018
Posted
Jul 18, 2018
10.26434/chemrxiv.6799004.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Resonance Energy Transfer Mediated by Metal-Dielectric Composite Nanostructures

, Authors: Noor Eldabagh, Matthew Micek, A. Eugene DePrince, III, Jonathan J. Foley
Version undefined posted 18 July 2018
Posted
Jul 18, 2018
10.26434/chemrxiv.6831065.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Andrey Krutilin, Stephanie Maier, Raphael Schuster, Sebastian Kruber, Marcel Kwiatkowski, Wesley D. Robertson, Dwayne R. J. Miller, Hartmut Schluter
Version undefined posted 19 July 2018
Posted
Jul 19, 2018
10.26434/chemrxiv.6825401.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Mei Wang, Chiwoo Park, Taylor Woehl
Version undefined posted 19 July 2018
Posted
Jul 19, 2018
10.26434/chemrxiv.6834635.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Younghwan Cha, Jung-In Lee, Panpan Dong, Xiahui Zhang, Min-Kyu Song
Version undefined posted 19 July 2018
Posted
Jul 19, 2018
10.26434/chemrxiv.6838478.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Role of Quantum Effect for Nano-confined Substance Ultrafast Flow

, Authors: Pengcheng Gao, Qun Ma, Rui Liu, Xiaoding Lou, Yu Huang, Baocheng Zhang, Fan Xia
Version undefined posted 20 July 2018
Posted
Jul 20, 2018
10.26434/chemrxiv.6840047.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Wolfgang Domcke, Johannes Ehrmaier, Andrzej L. Sobolewski
Version undefined posted 20 July 2018
Posted
Jul 20, 2018
10.26434/chemrxiv.6843812.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Rajesh Kumar
Version undefined posted 23 July 2018
Posted
Jul 23, 2018
10.26434/chemrxiv.6845270.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

pywindow: Automated Structural Analysis of Molecular Pores

, Authors: Marcin Miklitz, Kim Jelfs
Version undefined posted 23 July 2018
Posted
Jul 23, 2018
10.26434/chemrxiv.6850109.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Re-Evaluating the Spherical-Nucleic-Acid Technology

, Authors: Maria Czarnek, David Mason, Gal Haimovich, Víctor F. Puntes, Paolo Bergese, Joanna Bereta, Raphaël Lévy
Version undefined posted 23 July 2018
Posted
Jul 23, 2018
10.26434/chemrxiv.6633980.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Hypoxia-Activated Small Molecule-Induced Gene Expression

, Authors: Sarah L. Collins, Jaideep Saha, Laure C. Bouchez, Ester M. Hammond, Stuart Conway
Version undefined posted 24 July 2018
Posted
Jul 24, 2018
10.26434/chemrxiv.6852035.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Optoregulated Protein Release from an Engineered Living Material

, Authors: Shrikrishnan Sankaran, Aránzazu del Campo
Version undefined posted 24 July 2018
Posted
Jul 24, 2018
10.26434/chemrxiv.6852617.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Testing for Physical Validity in Molecular Simulations

, Authors: Pascal T. Merz, Michael R. Shirts
Version undefined posted 24 July 2018
Posted
Jul 24, 2018
10.26434/chemrxiv.6005279.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Hue Parameter Fluorescence Identification of Edible Oils with a Smartphone

, Authors: Aron Hakonen, Jonathon E. Beves
Version undefined posted 24 July 2018
Posted
Jul 24, 2018
10.26434/chemrxiv.6854486.v1
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Gaolei Zhan, Younes Makoudi, Judicael Jeannoutot, Simon Lamare, Michel Féron, Frank Palmino, Marie-Laure Bocquet, Christophe M. Thomas, Frédéric Chérioux
Version undefined posted 25 July 2018
Posted
Jul 25, 2018
10.26434/chemrxiv.6860105.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Subramanian Ramachandran, Aja Ellis, Elvis Torres-Delgado, Rebecca Tanzer, Carl Malings, Felipe Rivera, Maité Morales, Darrel Baumgardner, Albert Presto, Olga L. Mayol-Bracero
Version undefined posted 25 July 2018
Posted
Jul 25, 2018
10.26434/chemrxiv.6452828.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: William A. Shirley, Brian P. Kelley, Yohann Potier, John H. Koschwanez, Robert Bruccoleri, Michael Tarselli
Version undefined posted 26 July 2018
Posted
Jul 26, 2018
10.26434/chemrxiv.6863864.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Computationally-Inspired Discovery of an Unsymmetrical Porous Organic Cage

, Authors: 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
Version undefined posted 26 July 2018
Posted
Jul 26, 2018
10.26434/chemrxiv.6863684.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Kathryn Kellett, Brendan M. Duggan, Michael Gilson
Version undefined posted 26 July 2018
Posted
Jul 26, 2018
10.26434/chemrxiv.6453302.v2
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Gen Hayase
Version undefined posted 27 July 2018
Posted
Jul 27, 2018
10.26434/chemrxiv.6870830.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Rosie Upton, Lukasz G. Migas, Kamila J. Pacholarz, Richard G. Beniston, David Firth, Sian Estdale, Perdita E. Barran
Version undefined posted 30 July 2018
Posted
Jul 30, 2018
10.26434/chemrxiv.6871472.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural Macrokinetics of Biomimetic Processes in Artificial Cells

, Authors: Oleg Gradov, Margaret Gradova
Version undefined posted 30 July 2018
Posted
Jul 30, 2018
10.26434/chemrxiv.6871775.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Robin Winter, Floriane Montanari, Frank Noé, Djork-Arné Clevert
Version undefined posted 30 July 2018
Posted
Jul 30, 2018
10.26434/chemrxiv.6871628.v1
 
Category: Chemical Education
,
Working Paper
, Title:

A Master Class in Dimensional Analysis: the Universal Gas Constant

, Authors: john andraos
Version undefined posted 30 July 2018
Posted
Jul 30, 2018
10.26434/chemrxiv.6874886.v1
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Zygmunt Staniszewski, Peter Sobolewski, Agnieszka Piegat, Miroslawa El Fray
Version undefined posted 31 July 2018
Posted
Jul 31, 2018
10.26434/chemrxiv.6300095.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Chemical Transformation of Fe, Air & Water to Ammonia: Variation of Reaction Rate with Temperature, Pressure, Alkalinity and Iron

, Authors: Ping Peng, Fang-Fang Li, Xinye Liu, Jiawen Ren, jessica stuart, Matthew Lefler, Marcus Johnson, Juan Vicini, Stuart Licht
Version undefined posted 31 July 2018
Posted
Jul 31, 2018
10.26434/chemrxiv.6879671.v1
 
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