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Category: Analytical Chemistry
,
Working Paper
, Title:

Counting the Number of Glutamate Molecules in Single Synaptic Vesicles

, Authors: Yuanmo Wang, Hoda fathali, devesh mishra, Thomas Olsson, Jacqueline Keighron, karolina skibicka, Ann-Sofie Cans
Version undefined posted 03 September 2019
Posted
Sep 03, 2019
10.26434/chemrxiv.9752918.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Inhibition of the Nrf2-TrxR Axis Sensitizes the Drug-Resistant Chronic Myelogenous Leukemia Cell Line K562/G01 to Imatinib Treatments

, Authors: Lianrong Xu, Yan Zhao, Fei Pan, Mengxia Zhu, Liqin Yao, Yan Liu, Jiangfang Feng, Jie Xiong, Xiuhua Chen, Fanggang Ren, Yanhong Tan, Hongwei Wang
Version undefined posted 03 September 2019
Posted
Sep 03, 2019
10.26434/chemrxiv.9755543.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Toward Prediction of Nonradiative Decay Pathways in Organic Compounds II: Two Internal Conversion Channels in BODIPYs

, Authors: Zhou Lin, Alexander Kohn, Troy Van Voorhis
Version undefined posted 03 September 2019
Posted
Sep 03, 2019
10.26434/chemrxiv.9755951.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal

, Authors: Akber Raza, Lihua Xu, Sharma Yamijala, Chao Lian, Hyuna Kwon, Bryan Wong
Version undefined posted 03 September 2019
Posted
Sep 03, 2019
10.26434/chemrxiv.9756557.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

, Authors: Daniel Cole, Letif Mones, Gábor Csányi
Version undefined posted 03 September 2019
Posted
Sep 03, 2019
10.26434/chemrxiv.7679798.v2
 
Category: Polymer Science
,
Working Paper
, Title:

The Effects of Enhancing the Crosslinking Degree in High Internal Phase Emulsion Templated Poly(dicyclopentadiene) Cured by Ring-Opening Metathesis Polymerization by a Crosslinking Comonomer

, Authors: Efthymia Vakalopoulou, Christian Slugovc
Version undefined posted 03 September 2019
Posted
Sep 03, 2019
10.26434/chemrxiv.9752216.v1
 
Category: Materials Science
,
Working Paper
, Title:

The Geode Process I: Hollow Silica Microcapsules as a High Surface Area Substrate for Semiconductor Nanowire Growth

, Authors: Maritza Mujica, Gozde Tutuncuoglu, Amar Mohabir, Victor Breedveld, Sven Behrens, Michael Filler
Version undefined posted 03 September 2019
Posted
Sep 03, 2019
10.26434/chemrxiv.9757190.v1
 
Category: Materials Science
,
Working Paper
, Title:

Adsorptive Recovery of Crude Oil Microdroplets from Wastewater Using Surface Engineered Sponges

, Authors: Pavani Cherukupally, Wei Sun, Anabelle P.Y. Wong, Daryl R. Williams, Geoffrey A. Ozin, Amy M. Bilton, Chul Park
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.9756734.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Chemical Probe Targeting AAK1 and BMP2K

, Authors: Carrow Wells, Rafael Counago, Juanita C. Limas, Tuanny L. Almeida, Jeanette G. Cook, David Drewry, Jonathan Elkins, Opher Gileadi, Nirav Kapadia, Álvaro Lorente-Macías, Julie E. Pickett, Alexander J. Riemen, Roberta R. Ruela-de-Sousa, Timothy M. Willson, Cunyu Zhang, William J. Zuercher, Reena Zutshi, Alison D. Axtman
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.9756785.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

The Mechanism of Rhodium Catalyzed Allylic C–H Amination

, Authors: Robert Harris, Jiyong Park, Taylor Nelson, Nafees Iqbal, Daniel Salgueiro, John Bacsa, Cora MacBeth, Mu-Hyun Baik, Simon Blakey
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.9752807.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Diffusion Enhanced Amide Bond Formation on Solid Support

, Authors: Johnny N Naoum, Israel Alshanski, Agata Gitlin-Domagalska, Moshe Bentolila, Chaim Gilon, Mattan Hurevich
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.9757511.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Modeling the Interplay of Poor Inhibitor Binding and Efficient Formation of a Covalent Adduct upon the Interaction of ARS Compounds with KRASᴳ¹²ᶜ

, Authors: Maria Khrenova, Anna M. Kulakova, Alexander Nemukhin
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.9757583.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DNA-Based Synthetic Growth Factor Surrogates with Fine-Tuned Agonism

, Authors: Ryosuke Ueki, Momoko Akiyama, Shinsuke Sando
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.9703013.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Properties of α-Synuclein Secondary Nuclei are Dominated by the Solution Conditions Rather than the Seed Fibril Strain

, Authors: Alessia Peduzzo, Sara Linse, Alexander Buell
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.9757778.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Epoxide Intermediate in Glycosidase Catalysis

, Authors: Lukasz F. Sobala, Gaetano Speciale, Sha Zhu, Lluís Raich, Natalia Sannikova, Andrew J. Thompson, ZALIHE HAKKI, Dan Lu, Saeideh Shamsi Kazem Abadi, Andrew R. Lewis, Victor Rojas-Cervellera, Ganeko Bernardo-Seisdedos, Yongmin Zhang, Oscar Millet, Jesús Jiménez-Barbero, Andrew J. Bennett, Matthieu Sollogoub, Carme Rovira, Gideon J. Davies, Spencer Williams
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.9745388.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

, Authors: Hassan Harb, Lee Thompson, Hrant Hratchian
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.7851848.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

, Authors: Riccardo Spezia, Hichem Dammak
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.8870594.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Deprotection Strategies for Thioimidates During Fmoc Solid-Phase Peptide Synthesis: A Safe Route to Thioamides

, Authors: luis camacho III, Yen Nguyen, john turner, Brett VanVeller
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.9700118.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Geometric Analysis of Shapes in Ion Mobility-Mass Spectrometry

, Authors: Jean Haler, Eric Béchet, Johann Far, Edwin De Pauw
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.9758057.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Missing Label Problem: Addressing False Assumptions Improves Ligand-Based Virtual Screening

, Authors: Lewis Martin, Michael Bowen
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.9758423.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparison Between SMILES-Based Differential Neural Computer and Recurrent Neural Network Architectures for De Novo Molecule Design

, Authors: Simon Viet Johansson, Oleksii Prykhodko, Josep Arús-Pous, Ola Engkvist, Hongming Chen
Version undefined posted 04 September 2019
Posted
Sep 04, 2019
10.26434/chemrxiv.9758600.v1
 
Category: Materials Science
,
Working Paper
, Title:

Protein-Directed Crystalline 2D Fullerene Assemblies

, Authors: MANTAS LIUTKUS, Alicia López-Andarias, Sara H. Mejías, Javier López-Andarias, David Gil-Carton, Ferran Feixas, Sílvia Osuna, Wakana Matsuda, Tsuneaki Sakurai, Shu Seki, Carmen Atienza, Nazario Martín, Aitziber Lopez Cortajarena
Version undefined posted 05 September 2019
Posted
Sep 05, 2019
10.26434/chemrxiv.9758774.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Oxidative Synthesis of Benzo[1,4]oxazines from α-Branched Primary Amines and Ortho-Benzoquinones

, Authors: Dhananjayan Vasu, Jamie Leitch, Darren J. Dixon
Version undefined posted 05 September 2019
Posted
Sep 05, 2019
10.26434/chemrxiv.9758855.v1
 
Category: Materials Science
,
Working Paper
, Title:

Additive Manufacturing of Bovine Serum Albumin-Based Hydrogels and Bioplastics

, Authors: Patrick T. Smith, benjaporn narupai, Jonathan H. Tsui, S. Cem Millik, Ryan T. shafranek, Deok-Ho Kim, Alshakim Nelson
Version undefined posted 05 September 2019
Posted
Sep 05, 2019
10.26434/chemrxiv.9758876.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Self-Recognizing π-π Stacking Interactions Designed for the Generation of Ultrastable Mesoporous Hydrogen-Bonded Organic Frameworks

, Authors: KAIKAI MA, Peng Li, John Xin, Yongwei Chen, Zhijie Chen, Subhadip Goswami, Xiaofeng Liu, Satoshi Kato, Haoyuan Chen, Xuan Zhang, Megan C. Wasson, Rodrigo Maldonado, Randall Q. Snurr, Omar Farha
Version undefined posted 05 September 2019
Posted
Sep 05, 2019
10.26434/chemrxiv.9729494.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Photopatterned Membranes and Chemical Gradients Enable Scalable Phenotypic Organization of Primary Human Colon Epithelial Models

, Authors: Sam Hinman, Yuli Wang, Nancy Allbritton
Version undefined posted 05 September 2019
Posted
Sep 05, 2019
10.26434/chemrxiv.9759605.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

5-Benzylidene-4-Oxazolidinones are Synergistic with Antibiotics for the Treatment of Staphylococcus Aureus Biofilms

, Authors: Bram Frohock, Jessica M. Gilbertie, Jennifer C. Daiker, Lauren V. Schnabel, Joshua Pierce
Version undefined posted 05 September 2019
Posted
Sep 05, 2019
10.26434/chemrxiv.9759302.v1
 
Category: Catalysis
,
Working Paper
, Title:

Escaping Scaling Relationships for Water Dissociation at Interfacial Sites of Zirconia-Supported Rh and Pt Clusters

, Authors: Minttu M. Kauppinen, Ville Korpelin, Anand Mohan Verma, Marko Melander, Karoliina Honkala
Version undefined posted 05 September 2019
Posted
Sep 05, 2019
10.26434/chemrxiv.9761477.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency

, Authors: Jose Jimenez-Luna, Laura Pérez-Benito, Gerard Martinez-Rosell, Simone Sciabola, Rubben Torella, Gary Tresadern, Gianni De Fabritiis
Version undefined posted 05 September 2019
Posted
Sep 05, 2019
10.26434/chemrxiv.9761597.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Highly Permeable Perfluorinated Sulfonic Acid Ionomers for Improved Electrochemical Devices: Insights into Structure-Property Relationships

, Authors: Adlai Katzenberg, Anamika Chowdhury, Minfeng Fang, Adam Z. Weber, Yoshiyuki Okamoto, Ahmet Kusoglu, Miguel Modestino
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9762311.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemogenetic Control of Protein Anchoring to Endomembranes in Living Cells with Lipid-Tethered Small Molecules

, Authors: Akinobu Nakamura, Rika Katahira, Shunsuke Sawada, Eri Shinoda, Keiko Kuwata, Tatsuyuki Yoshii, Shinya Tsukiji
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9762566.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

, Authors: Siddhartha Laghuvarapu, Yashaswi Pathak, U. Deva Priyakumar
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9763094.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2

, Authors: ali abbaspour tamijani, Joseph W. Bennett, Diamond T. Jones, Natalia Cartagena-Gonzalez, Zachary R. Jones, Elizabeth D. Laudadio, Robert Hamers, Juan A. Santana, Sara E. Mason
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9764774.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis of a Structurally Perfect d1 Kagome Lattice Antiferromagnet, (CH3NH3)2NaTi3F12

, Authors: Ningxin Jiang, Arun Ramanathan, John Bacsa, Henry La Pierre
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9764924.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry

, Authors: Fang Liu, Heather Kulik
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9765065.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Trans-2-Substituted-Cyclopropylamines from α-Chloroaldehydes

, Authors: Michael West, L. Reginald Mills, Tyler McDonald, Jessica Lee, Deeba Ensan, Sophie Rousseaux
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9765116.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

OpenMolcas: From Source Code to Insight

, Authors: Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autschbach, Jie J. Bao, Sergey I. Bokarev, Nikolay A. Bogdanov, Rebecca K. Carlson, Liviu F. Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G. Delcey, Sijia Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron, Angelo Giussani, Leticia Gonzalez, Gilbert Grell, Meiyuan Guo, Chad E. Hoyer, Marcus Johansson, Sebastian Keller, Stefan knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Åke Malmqvist, Philipp Marquetand, Stefanie A. Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristine Pierloot, Felix Plasser, Markus Reiher, Andrew M. Sand, Igor Schapiro, Prachi Sharma, Christopher J. Stein, Lasse Kragh Sørensen, Donald G. Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Tomasz A. Wesołowski, Per-Olof Widmark, Sebastian Wouters, Alexander Zech, J. Patrick Zobel, Roland Lindh
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.8234021.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

High-Throughput Discovery and Evaluation of a General Catalytic Method for N-Arylation of Weakly Nucleophilic Sulfonamides

, Authors: Joseph Becica, Damian Hruszkewycz, Janelle Steves, Jennifer Elward, David Leitch, Graham Dobereiner
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9108461.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Binding thermodynamics of host-guest systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

, Authors: David Slochower, Niel Henriksen, Lee-Ping Wang, John Chodera, David Mobley, Michael Gilson
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9159872.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Solving the Problem of Aqueous pKa Prediction for Tautomerizable Compounds Using Equilibrium Bond Lengths

, Authors: Beth A. Caine, Maddalena Bronzato, Torquil Fraser, Nathan Kidley, Christophe Dardonville, Paul Popelier
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9766907.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cyanosulfurylides (CSY): Carboxylic Acid Protecting Groups That Prevent Aspartimide Formation During Peptide Synthesis

, Authors: Kevin Neumann, Jakob Farnung, Simon Baldauf, Jeffrey Bode
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9767027.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mechanistic Insight into Biopolymer Induced Iron Oxide Mineralization Through Quantification of Molecular Bonding

, Authors: K.K. Sand, Stanislav Jelavic, Sören Dobberschütz, P.D. Ashby, Matthew J. Marshall, Knud Dideriksen, S.L.S. Stipp, S.N. Kerisit, R.W. Friddle, J.J. DeYoreo
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9767504.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diverting Radical-Anionic C-H Amidation to a C-N/C-O Cascade for the Construction of Hydroxyisoindolines from Unprotected Amides

, Authors: Quintin Elliott, Gabriel dos Passos Gomes, Christopher Evoniuk, Igor Alabugin
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9768095.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Aurivillius Halide Perovskite: A New Family of Two-Dimensional Materials for Optoelectronic Applications

, Authors: Shuai Zhao, Chunfeng Lan, Huanhuan Li, Chu Zhang, Tingli Ma
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9770870.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis, Characterization and Reactivity of Chromium(VI) Alkylidenes

, Authors: Pengcheng Wu, Glenn P. A. Yap, Klaus Theopold
Version undefined posted 06 September 2019
Posted
Sep 06, 2019
10.26434/chemrxiv.9762332.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoredox-Catalyzed Intermolecular Radical Addition to Allenamides: A Complementary Approach to Conjugated N-Acyliminium Formation.

, Authors: Kayode Koleoso, Matthew Turner, Felix Plasser, Marc Kimber
Version undefined posted 07 September 2019
Posted
Sep 07, 2019
10.26434/chemrxiv.9771986.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Simultaneous Determination of Per- and Polyfluoroalkyl Substances and Bile Acids in Human Serum Using Ultra-High-Performance Liquid Chromatography-Tandem Mass Spectrometry

, Authors: Samira Salihovic, Alex Dickens, Ida Schoultz, Frida Fart, Lisanna Sinisalu, Tuomas Lindeman, Jonas Halfvarsson, Matej Oresic, Tuulia Hyötyläinen
Version undefined posted 07 September 2019
Posted
Sep 07, 2019
10.26434/chemrxiv.9772499.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The B/Sb Diagonal Relationship: Hydrostibination

, Authors: Katherine Marczenko, Joseph A Zurakowski, Karlee Bamford, Josh MacMillan, Saurabh Chitnis
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9775547.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Palladium-Catalyzed 2-(Neopentylsulfinyl)aniline Directed C-H Acetoxylation and Alkenylation of the Arylacetamides

, Authors: Maryia V. Barysevich, Marharyta V. Laktsevich-Iskryk, Anastasiya V. Krech, Vladimir N. Zhabinskii, Vladimir A. Khripach, Alaksiej Hurski
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9775958.v1
 
Category: Catalysis
,
Working Paper
, Title:

Nobel Metal Based High Entropy Alloy for Conversion of Carbon Dioxide (CO2) to Hydrocarbon

, Authors: Subramanian Nellaiappan, Nirmal Kumar, Ritesh Kumar, Arko Parui, Kirtiman Deo Malviya, K. G. Pradeep, Abhishek Kumar Singh, Sudhanshu Sharma, Chandra Sekhar Tiwary, Krishanu Biswas
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9777218.v1
 
Category: Catalysis
,
Working Paper
, Title:

Instant and Persistent Hydrogen Production Using Nano High Entropy Catalyst

, Authors: Nirmal Kumar, Subramanian Nellaiappan, Ritesh Kumar, Kirtiman Deo Malviya, K. G. Pradeep, Abhishek Kumar Singh, Sudhanshu Sharma, Chandra Sekhar Tiwary, Krishanu Biswas
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9777257.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Record High External Quantum Efficiency of 19.2% Achieved in Light-Emitting Diodes of Colloidal Quantum Wells Enabled by Hot-Injection Shell Growth

, Authors: Baiquan Liu, Yemliha Altintas, Lin Wang, Sushant Shendre, Manoj Sharma, Handong Sun, Evren Mutlugun, Hilmi Volkan Demir
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9777632.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Polymer Metal-Organic Cage Gels Based on Cu24L24 Cuboctahedra: Design, Synthesis, and Additive Manufacturing Enabled by Three-State Photoswitching

, Authors: Nathan J. Oldenhuis, Peter Qin, Shu Wang, Hong-Zhou Ye, Eric Alt, Adam Willard, Troy Van Voorhis, Stephen Craig, Jeremiah Johnson
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9162299.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Experimental Assessment of the Practical Oxidative Stability of Lithium Thiophosphate Solid Electrolytes

, Authors: Georg Dewald, Saneyuki Ohno, Marvin Kraft, Raimund Koerver, Paul Till, Nella Vargas, Juergen Janek, Wolfgang Zeier
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.8014715.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Operando Diffuse Reflectance UV-VIS Spectroelectrochemistry for Investigating Oxygen Evolution Electrocatalysts

, Authors: Sebastian Wahl, Sayed M. El-Refaei, Patrick Amsalem, Ana de Oliveira Guilherme Buzanich, Norbert Koch, Nicola Pinna
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9724061.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Uncovering the Role of Key Active Site Side Chains in Catalysis: An Extended Brønsted Relationship for Substrate Deprotonation Catalysed by Wild-Type and Variants of Triosephosphate Isomerase

, Authors: Yashraj S. Kulkarni, Tina L. Amyes, John Richard, Shina Caroline Lynn Kamerlin
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9547085.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Sharing Data from Molecular Simulations

, Authors: Mark J. Abraham, Rossen Apostolov, Jonathan Barnoud, Paul Bauer, Christian Blau, Alexandre M.J.J. Bonvin, matthieu chavent, John Chodera, Karmen Condic-Jurkic, Lucie Delemotte, Helmut Grubmüller, Rebecca J. Howard, E joseph jordan, Erik Lindahl, Samuli Ollila, Jana Selent, Daniel Smith, Phillip J. Stansfeld, Johanna Tiemann, Mikael Trellet, Christopher Woods, Artem Zhmurov
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9775493.v1
 
Category: Materials Science
,
Working Paper
, Title:

Luminescent Solar Concentrators Based on Energy Transfer from an Aggregation-Induced Emitter Conjugated Polymer

, Authors: Guanpeng Lyu, James Kendall, Ilaria Meazzini, Eduard Preis, Sebnem Baysec, Ullrich Scherf, Sebastien Clement, Rachel Evans
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9204527.v3
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Iridium Catalyzed Deoxygenation of Epoxides with Carbon Monoxide

, Authors: Theo Maulbetsch, Eva Jürgens, Doris Kunz
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9778703.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Visualization Tool for Atomic Models (VITAL): A Simple Visualization Tool for Materials Predictions

, Authors: Steven Kauwe, Yucheng Yang, Taylor Sparks
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9782375.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards Autonomous Machine Learning in Chemistry via Evolutionary Algorithms

, Authors: Gaurav Vishwakarma, Mojtaba Haghighatlari, Johannes Hachmann
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9782387.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Extraction, Isolation and Characterization of New Compound and Anti-Bacterial Potentials of the Chemical Constituents Compound from Leptadenia Hastata Leaf Extract

, Authors: Isaac Umaru, Fasihuddin A. Badruddin, Hauwa A. Umaru
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9782585.v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Towards an Artificial Carbohydrates Supply on Earth

, Authors: Florian Dinger, Ulrich Platt
Version undefined posted 09 September 2019
Posted
Sep 09, 2019
10.26434/chemrxiv.9783791.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Investigations of Thermally-Controlled Mechanochemical Milling Reactions

, Authors: Nikola Cindro, Martina Tireli, Tomislav Mrla, Krunoslav Uzarevic
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.7695224.v3
 
Category: Biological and Medicinal Chemistry
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An Organometallic Strategy for Assembling Atomically Precise Hybrid Nanomaterials

, Authors: Julia M. Stauber, Elaine A. Qian, Yanxiao Han, Arnold L. Rheingold, Petr Král, Daishi Fujita, Alexander Spokoyny
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.9783800.v1
 
Category: Catalysis
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Two-Metal Ion Mechanism of DNA Cleavage in CRISPR-Cas9

, Authors: Lorenzo Casalino, Martin Jinek, Giulia Palermo
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.9784082.v1
 
Category: Materials Science
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Working Paper
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Gold and Silver Dichroic Nanocomposite in the Quest for 3D Printing the Lycurgus Cup

, Authors: Lars Kool, Floris Dekker, Anton Bunschoten, Glen-Jacob Smales, Brian R. Pauw, Aldrik Velders, Vittorio Saggiomo
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.9784406.v1
 
Category: Catalysis
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Measuring and Modulating Substrate Confinement during Nitrogen-Atom Transfer in a Ru2-Based Metal-Organic Framework

, Authors: Chen-Hao Wang, Wen-Yang Gao, David Powers
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.9784514.v1
 
Category: Organic Chemistry
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Working Paper
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Pyrazolium Phase Change Materials for Solar-Thermal and Wind Energy Storage

, Authors: Karolina Matuszek, R. Vijayaraghavan, Craig Forsyth, Surianarayanan Mahadevan, Mega Kar, Douglas Macfarlane
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.9784595.v1
 
Category: Catalysis
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Working Paper
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Dual Electrocatalysis Enables Enantioselective Hydrocyanation of Conjugated Alkenes

, Authors: Lu Song, Niankai Fu, Brian G. Ernst, Wai-Hang Lee, Michael O. Frederick, Robert A. DiStasio Jr., Song Lin
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.9784625.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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A Molecular Logic Gate Enables Super-Resolved Imaging of Intracellular Lipid Droplets

, Authors: Adam Eördögh, Carolina Paganini, Dorothea Pinotsi, Paolo Arosio, Pablo Rivera-Fuentes
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.9784799.v1
 
Category: Physical Chemistry
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Working Paper
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Red Room-Temperature Phosphorescent Diimides: Molecular Design and Application

, Authors: Jiajun Du, Fan Liao, Ziye Wu, Wenhuan Huang, Fei Li, Jiaxiang Dou, Hui Miao, Xiaofeng Chen, Xuepeng Zhang, Jun Jiang, Guoqing Zhang
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.9784865.v1
 
Category: Materials Science
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Working Paper
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Multi-Color Emission with Orthogonal Input Triggers from a Diarylethene Pyrene-OTHO Organogelator Cocktail

, Authors: Mark D. Johnstone, Chin-wei hsu, Nicolas Hochbaum, Joakim Andréasson, Andréasson, Henrik Sundén
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.9786008.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Fromage: A Library for the Study of Molecular Crystal Excited States at the Aggregate Scale

, Authors: Miguel Rivera, Michael Dommett, Amir Sidat, Warda Rahim, Rachel Crespo Otero
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.9786041.v1
 
Category: Materials Science
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Working Paper
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Accelerating the Discovery of Multilayer Nanostructures with Analytic Differentiation of the Transfer Matrix Equations

, Authors: James F. Varner, Dayanara Wert, Aya Matari, Raghad Nofal, Jonathan Foley
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.9197957.v2
 
Category: Organic Chemistry
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Working Paper
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Global Aromaticity at the Nanoscale

, Authors: Michel Rickhaus, Michael Jirasek, Lara Tejerina, Henrik Gotfredsen, Martin D. Peeks, Renee Haver, Hua-Wei Jiang, Timothy D. W. Claridge, Harry L. Anderson
Version undefined posted 10 September 2019
Posted
Sep 10, 2019
10.26434/chemrxiv.8953565.v2
 
Category: Energy
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uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

, Authors: Minho Kim, won june kim, Tim Gould, Eok Kyun Lee, Sébastien Lebègue, Hyungjun Kim
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.7938137.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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How to Stay out of Trouble in RIXS Calculations Within Equation-of-Motion Coupled-Cluster Damped Response Theory? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation

, Authors: Kaushik Nanda, Marta L. Vidal, Rasmus Faber, Sonia Coriani, Anna Krylov
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.9598715.v2
 
Category: Physical Chemistry
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Working Paper
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Protein Dynamics from Accurate Low-Field Site-Specific Longitudinal and Transverse Relaxation

, Authors: Pavel Kaderavek, Nicolas Bolik-Coulon, Samuel Cousin, Thorsten Marquardsen, Jean-Max Tyburn, Jean-Nicolas Dumez, Fabien Ferrage
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.8850320.v2
 
Category: Organic Chemistry
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Working Paper
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Hooking Together Sigmoidal Monomers into Supramolecular Polymers

, Authors: Marco Carini, Mauro Marongiu, Karol Strutyński, Akinori Saeki, Manuel Melle-Franco, Aurelio Mateo-Alonso
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.9788975.v1
 
Category: Nanoscience
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Working Paper
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Hierarchical Assembly of DNA Origami Nanostructures Using Coiled-coil Peptides

, Authors: Alex Buchberger, Chad Simmons, Nour Fahmi, Ronit Freeman, Nicholas Stephanopoulos
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.9789248.v1
 
Category: Organic Chemistry
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Working Paper
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Electrochemistry-Enabled Ir-Catalyzed Vinylic C−H Functionalization

, Authors: Qi-Liang Yang, Yi-Kang Xing, Xiang-Yang Wang, Hong-Xing Ma, Xin-Jun Weng, Xiang Yang, Hai-Ming Guo, tian-sheng mei
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.9789449.v1
 
Category: Analytical Chemistry
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Working Paper
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Electroreduction of Carbon Dioxide into Selective Hydrocarbon Using Isomorphic Atomic Substitution in Stable Copper Oxide

, Authors: Subramanian Nellaiappan, Ritesh Kumar, C. Shivakumara, Silvia Irusta, Jordan A. Hachtel, Juan-Carlos Idrobo, Abhishek Kumar Singh, Chandra Sekhar Tiwary, Dr Sudhanshu Sharma
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.9790760.v1
 
Category: Catalysis
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Working Paper
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Directed Evolution of P450 Fatty Acid Decarboxylases via High-Throughput Screening Towards Improved Catalytic Activity

, Authors: Huifang Xu, Weinan Liang, Linlin Ning, Yuanyuan Jiang, Wenxia Yang, Cong Wang, Feifei Qi, Li Ma, Lei Du, Laurent Fourage, Yongjin J. Zhou, Shengying Li
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.9791162.v1
 
Category: Materials Science
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Working Paper
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Potassium Pre-Inserted K1.04Mn8O16 Cathode Materials for Aqueous Li-Ion and Na-Ion Hybrid Capacitors

, Authors: Yamin Zhang, Lina Chen, Chongyang Hao, Xiaowen Zheng, Yixuan Guo, Long Chen, Kangrong Lai, Yinghe Zhang, Lijie Ci
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.9791477.v1
 
Category: Energy
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Working Paper
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Boosting the Rate and Cycling Performance of β-LixV2O5 Nanorods for Li Ion Battery by Electrode Surface Decoration

, Authors: Panpan Wang, Yue Du, Baoyou Zhang, Yanxin Yao, Yuchen Xiao, Lijie Ci, Chengyan Xu, Liang Zhen
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.9791540.v1
 
Category: Physical Chemistry
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Working Paper
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Pulse Shaped Dynamic Nuclear Polarization Under Magic Angle Spinning

, Authors: ASIF EQUBAL, Kan Tagami, Songi Han
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.9788471.v1
 
Category: Nanoscience
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Working Paper
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Salt Mediated Self-Assembly of Poly(ethylene Glycol)-Functionalized Gold Nanorods

, Authors: Hyeong Jin Kim, Wenjie Wang, Wei Bu, Md. Mir Hossen, Alejandra Londono-Calderon, Andrew C. Hillier, Tanya Prozorov, Surya K. Mallapragada, David Vaknin
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.9788459.v1
 
Category: Catalysis
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Working Paper
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Lead-Free Metal Halide Perovskite Nanocrystals for Photocatalysis in Water

, Authors: Subhajit Bhattacharjee, Sonu Pratap Chaudhary, Sayan Bhattacharyya
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.9794270.v1
 
Category: Energy
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Working Paper
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Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li6PS5Br

, Authors: Ajay Gautam, Marcel Sadowski, Nils Prinz, Henrik Eickhoff, Nicolo Minafra, Michael Ghidiu, Sean Culver, Karsten Albe, Thomas Fässler, Mirijam Zobel, Wolfgang Zeier
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.9794588.v1
 
Category: Inorganic Chemistry
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Working Paper
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Mechanistic Study of Nucleation Enhancement in Atomic Layer Deposition by Pre-Treatment with Small Organometallic Molecules

, Authors: Camila de Paula, Nathaniel Richey, Li Zeng, Stacey Bent
Version undefined posted 11 September 2019
Posted
Sep 11, 2019
10.26434/chemrxiv.8307572.v2
 
Category: Organic Chemistry
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Working Paper
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Cambiarenes: Single-Step Synthesis and Anion Binding of a Clip- Shaped Macrocycle with a Redox-Active Core

, Authors: Riley J. Petersen, Brett J. Rozeboom, Shalisa Oburn, Nolan Blythe, Tanner Rathje, Javier Luna, Steven Kibby, Emily O'Brien, Kayleigh Rohr, Joshua Carpenter, Taylor Sanders, Andrew Johnson, Kristin Hutchins, Scott Shaw, Leonard MacGillivray, Jay Wackerly
Version undefined posted 12 September 2019
Posted
Sep 12, 2019
10.26434/chemrxiv.9795005.v1
 
Category: Materials Science
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Working Paper
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At the Pinnacle of Talent Search for an All-Earth-Abundant Electrode to Drive the Electrochemical Hydrogen Production

, Authors: Sahanaz Parvin, Ashwani Kumar, Anima Ghosh, Sayan Bhattacharyya
Version undefined posted 12 September 2019
Posted
Sep 12, 2019
10.26434/chemrxiv.9804539.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks

, Authors: Ruud van Deursen, Peter Ertl, Igor Tetko, Guillaume Godin
Version undefined posted 12 September 2019
Posted
Sep 12, 2019
10.26434/chemrxiv.9796874.v1
 
Category: Catalysis
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Working Paper
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Tailoring Tryptophan Synthase TrpB for Selective Quaternary Carbon Bond Formation

, Authors: Markus Dick, Nicholas S. Sarai, Michael W. Martynowycz, Tamir Gonen, Frances H. Arnold
Version undefined posted 12 September 2019
Posted
Sep 12, 2019
10.26434/chemrxiv.9807938.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Characterization of an L-Ascorbate Catabolic Pathway with Unprecedented Enzymatic Transformations

, Authors: Tyler Stack, Katelyn Morrison, Thomas Dettmer, Brendan Wille, Chan Kim, Ryan Joyce, Madison Jermain, Yadanar Than Naing, Khadija Bhatti, Brian San Francisco, Michael S. Carter, John A. Gerlt
Version undefined posted 12 September 2019
Posted
Sep 12, 2019
10.26434/chemrxiv.9808241.v1
 
Category: Catalysis
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Working Paper
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A Transient Directing Group Strategy Enables Enantioselective Reductive Heck Hydroarylation of Alkenes

, Authors: Lucas Oxtoby, Zi-Qi Li, Van Tran, Tuğçe Erbay, Ruohan Deng, Peng Liu, Keary Engle
Version undefined posted 12 September 2019
Posted
Sep 12, 2019
10.26434/chemrxiv.9795338.v1
 
Category: Catalysis
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Working Paper
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Computationally Generated Maps of Surface Structures and Catalytic Activities for Alloy Phase Diagrams

, Authors: Liang Cao, Le, Niu, Tim Mueller
Version undefined posted 13 September 2019
Posted
Sep 13, 2019
10.26434/chemrxiv.8311865.v3
 
Category: Organic Chemistry
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Working Paper
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Felkin-Anh Model from an Orbital Phase Perspective: Diastereoselectivity in Nucleophilic Addition to 2,3-Bis(trifluoromethyl)bicyclo[2.2.1]heptan-7-one

, Authors: Yuji Naruse, Hayata Hibino, Atsushi Takamori
Version undefined posted 13 September 2019
Posted
Sep 13, 2019
10.26434/chemrxiv.9784607.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Water in Hydration Shell of an Azide Ion: Structure and Dynamics of Solute-water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations At Supercritical Condition

, Authors: Anwesa Karmakar
Version undefined posted 13 September 2019
Posted
Sep 13, 2019
10.26434/chemrxiv.9808391.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Wetting Properties of the CO2–Water–Calcite System via Molecular Simulations: Shape and Size Effects

, Authors: Alessandro Silvestri, Evren Ataman, Akin Budi, Susan Stipp, Julian D Gale, Paolo Raiteri
Version undefined posted 13 September 2019
Posted
Sep 13, 2019
10.26434/chemrxiv.9809834.v1
 
Category: Nanoscience
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Working Paper
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Band Alignment and Charge Transfer in CsPbBr3-CdSe Nanoplatelet Hybrids Coupled by Molecular Linkers

, Authors: Swayandipta Dey, Hagai Cohen, Iddo Pinkas, Hong Lin, Miri Kazes, Dan Oron
Version undefined posted 13 September 2019
Posted
Sep 13, 2019
10.26434/chemrxiv.9810431.v1
 
Category: Physical Chemistry
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Working Paper
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Vibrational Ultra Strong Coupling of Water and Ice

, Authors: Hidefumi Hiura, Atef Shalabney, Jino George
Version undefined posted 13 September 2019
Posted
Sep 13, 2019
10.26434/chemrxiv.9808508.v1
 
Category: Catalysis
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Working Paper
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Decarboxylative C–C and C–N Bond Formation via Ligand-Accelerated Iron Photocatalysis

, Authors: Guangshou Feng, Xiaofei Wang, Jian Jin
Version undefined posted 13 September 2019
Posted
Sep 13, 2019
10.26434/chemrxiv.9816950.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Development of Potent and Selective PfCLK3 Inhibitors Based on GSK-TCMDC151 as a New Class of Antimalarials

, Authors: Amit Mahindra, Omar Janha, Kopano Mapesa, Ana Sanchez-Azqueta, Mahmood M. Alam, Andrew Tobin, Andrew Jamieson
Version undefined posted 13 September 2019
Posted
Sep 13, 2019
10.26434/chemrxiv.9817202.v1
 
Category: Physical Chemistry
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Working Paper
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Colloidal Dispersions of Oxide Nanoparticles in Ionic Liquids: Elucidating the Key Parameters

, Authors: Jesse Cornelius Riedl, Mohammad Ali Akhavan Kazemi, Fabrice Cousin, Emmanuelle DUBOIS, Sébastien Fantini, Sandrine Lois, Régine Perzynski, Véronique Peyre
Version undefined posted 13 September 2019
Posted
Sep 13, 2019
10.26434/chemrxiv.9817208.v1
 
Category: Physical Chemistry
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Working Paper
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NaI Revisited: Theoretical Investigation of Predissociation via Ultrafast XUV Transient Absorption Spectroscopy

, Authors: Yuki Kobayashi, Tao Zeng, Daniel Neumark, Stephen Leone
Version undefined posted 16 September 2019
Posted
Sep 16, 2019
10.26434/chemrxiv.9820439.v1
 
Category: Inorganic Chemistry
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Working Paper
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Dinitrogen Reduction to Ammonium at Rhenium Utilizing Light and Proton-Coupled Electron Transfer

, Authors: Quinton J. Bruch, Gannon Connor, Chun-Hsing Chen, Patrick L. Holland, James Mayer, Faraj Hasanayn, Alexander Miller
Version undefined posted 16 September 2019
Posted
Sep 16, 2019
10.26434/chemrxiv.9820676.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Synthesis and Structure–Activity Relationships of N-(4-Benzamidino)-Oxazolidinones–Potent and Selective Inhibitors of Kallikrein-Related Peptidase 6

, Authors: Elena De Vita, Niels Smits, Helma van den Hurk, Elizabeth M. Beck, Joanne Hewitt, Gemma Baillie, Emily Russell, Andrew Pannifer, Véronique Hamon, Angus Morrison, Stuart P. McElroy, Philip Jones, Natalia A. Ignatenko, Nikolas Gunkel, Aubry K. Miller
Version undefined posted 16 September 2019
Posted
Sep 16, 2019
10.26434/chemrxiv.9788276.v1
 
Category: Catalysis
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Working Paper
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Carbon Dioxide Hydrogenation to Formic Acid With an Extremely Efficient Base-Free Homogeneous Catalytic System

, Authors: Andreas Weilhard, Stephen Argent, Victor Sans
Version undefined posted 16 September 2019
Posted
Sep 16, 2019
10.26434/chemrxiv.9821468.v1
 
Category: Catalysis
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Working Paper
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Efficient Z-Selective Semi-Hydrogenation of Internal Alkynes Catalyzed by Cationic Iron(II) Hydride Complexes

, Authors: Nikolaus Gorgas, Julian Brünig, Berthold Stöger, Stefan Vanicek, Mats Tilset, Luis F. Veiros, Karl Kirchner
Version undefined posted 16 September 2019
Posted
Sep 16, 2019
10.26434/chemrxiv.9821846.v1
 
Category: Catalysis
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Working Paper
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Formal Addition of Acetone to Unactivated Michael Acceptors via Ring-Opening and Retro-Claisen Fragmentation of Dihydropyranones

, Authors: Anton Axelsson, Emmelie Hammarvid, Martin Rahm, Henrik Sundén
Version undefined posted 16 September 2019
Posted
Sep 16, 2019
10.26434/chemrxiv.9822575.v1
 
Category: Materials Science
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Working Paper
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Application of the Spatial Distribution Function to Colloidal Ordering

, Authors: Niamh Mac Fhionnlaoich, Runzhang Qi, Stefan Guldin
Version undefined posted 16 September 2019
Posted
Sep 16, 2019
10.26434/chemrxiv.9823667.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Real Time Nuclear Magnetic Resonance Detection of Fumarase Activity using Parahydrogen-Hyperpolarized [1-13C]fumarate

, Authors: James Eills, Eleonora Cavallari, Carla Carrera, Dmitry Budker, Silvio Aime, Francesca Reineri
Version undefined posted 17 September 2019
Posted
Sep 17, 2019
10.26434/chemrxiv.9827336.v1
 
Category: Nanoscience
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Working Paper
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Water Dynamics in Hydrated Carboxylated Cellulose Nanofibril Membranes

, Authors: Shun Yu, Valentina Guccini, Franz Demmel, Germán Salazar-Alvarez
Version undefined posted 17 September 2019
Posted
Sep 17, 2019
10.26434/chemrxiv.9828308.v1
 
Category: Physical Chemistry
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Working Paper
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Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

, Authors: Sharma Yamijala, Zulfikhar A. Ali, Bryan Wong
Version undefined posted 17 September 2019
Posted
Sep 17, 2019
10.26434/chemrxiv.9828515.v1
 
Category: Materials Science
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Working Paper
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Time-dependent Photodynamic Therapy for Multiple Targets: A Highly Efficient AIE-active Photosensitizer for Selective Bacterial Elimination and Cancer Cell Ablation

, Authors: Qiyao Li, Ying Li, Tianliang Min, Junyi Gong, Lili Du, Kai LI, David Lee Phillips, Junkai Liu, Jacky W. Y. Lam, Herman H.-Y. Sung, Chun Loong Ho, Ian Duncan Williams, Ryan Tsz Kin Kwok, Jianguo Wang, Ben Zhong Tang
Version undefined posted 17 September 2019
Posted
Sep 17, 2019
10.26434/chemrxiv.9829442.v1
 
Category: Organic Chemistry
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Working Paper
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Catalytic Enantioselective Pyridine N-Oxidation

, Authors: Sheng-Ying Hsieh, Yu Tang, Simone Crotti, Elizabeth Stone, Scott Miller
Version undefined posted 17 September 2019
Posted
Sep 17, 2019
10.26434/chemrxiv.9833909.v1
 
Category: Analytical Chemistry
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The Trajectory Taken by Dimeric Cu/Zn Superoxide Dismutase Through the Protein Unfolding and Dissociation Landscape Is Modulated by Salt-Bridge Formation

, Authors: Luke McAlary, Julian Harrison, J. Andrew Aquilina, Steven Fitzgerald, Celine Kelso, Justin L. P. Benesch, Justin J Yerbury
Version undefined posted 17 September 2019
Posted
Sep 17, 2019
10.26434/chemrxiv.7898246.v2
 
Category: Physical Chemistry
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Working Paper
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Time-Resolved Dynamics in Iodide-Uracil-Water Clusters upon Excitation of the Nucleobase

, Authors: Alice Kunin, Valerie S. McGraw, Katharine G. Lunny, Daniel Neumark
Version undefined posted 17 September 2019
Posted
Sep 17, 2019
10.26434/chemrxiv.8968508.v2
 
Category: Analytical Chemistry
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Working Paper
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Rapid Online Buffer Exchange: A Method for Screening of Proteins, Protein Complexes, and Cell Lysates by Native Mass Spectrometry

, Authors: Zachary VanAernum, Florian Busch, Benjamin J. Jones, Mengxuan Jia, Zibo Chen, Scott E. Boyken, Aniruddha Sahasrabuddhe, David Baker, Vicki Wysocki
Version undefined posted 17 September 2019
Posted
Sep 17, 2019
10.26434/chemrxiv.8792177.v4
 
Category: Theoretical and Computational Chemistry
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Working Paper
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D3R Grand Challenge 4: Ligand Similarity and MM-GBSA-Based Pose Prediction and Affinity Ranking for BACE-1 Inhibitors

, Authors: Sukanya Sasmal, Léa El Khoury, David Mobley
Version undefined posted 18 September 2019
Posted
Sep 18, 2019
10.26434/chemrxiv.8259074.v2
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
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Removing Ammonia From Wastewater Using Natural and Synthetic Zeolites: A Batch Experiment

, Authors: Judit Canellas, Ana Soares, Bruce Jefferson
Version undefined posted 18 September 2019
Posted
Sep 18, 2019
10.26434/chemrxiv.9831542.v1
 
Category: Catalysis
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Working Paper
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Proline Derived Ligands for the Titanium-Catalyzed Enantioselective Synthesis of Propargyl Alcohols in Presence of Diethylzinc

, Authors: Prianka Chohan, Giovanni Barrera, Kimberly Valdivia, Parminder Kaur
Version undefined posted 18 September 2019
Posted
Sep 18, 2019
10.26434/chemrxiv.9837389.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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DFT Based Computational Methodology of IC50

, Authors: Arijit Bag
Version undefined posted 18 September 2019
Posted
Sep 18, 2019
10.26434/chemrxiv.9841406.v1
 
Category: Catalysis
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Working Paper
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An Alkyne Linchpin Strategy for Drug:Pharmacophore Conjugation: Experimental and Computational Realization of a meta-Selective Inverse Sonogashira Coupling

, Authors: Sandeep Porey, Xinglong Zhang, Suman Bhowmick, Vikas Kumar Singh, Srimanta Guin, Robert Paton, Debabrata Maiti
Version undefined posted 18 September 2019
Posted
Sep 18, 2019
10.26434/chemrxiv.9846083.v1
 
Category: Materials Science
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Working Paper
, Title:

Atomistic Insight into the Host-Guest Interaction of a Photo-Responsive Metal-Organic Framework

, Authors: Elena Kolodzeiski, Saeed Amirjalayer
Version undefined posted 20 September 2019
Posted
Sep 20, 2019
10.26434/chemrxiv.9849758.v1
 
Category: Materials Science
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Working Paper
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Atmospheric Pressure Microplasma for Antibacterial Silver Nanoparticle/Chitosan Nanocomposites With Tailored Properties

, Authors: Daye Sun, Jonathan Turner, Nan Jiang, Songsong Zhu, Li Zhang, Brian Falzon, Colin McCoy, PAUL MAGUIRE, Davide Mariotti, dan Sun
Version undefined posted 20 September 2019
Posted
Sep 20, 2019
10.26434/chemrxiv.9849806.v1
 
Category: Physical Chemistry
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Working Paper
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Exploring Diamond-Like Lattice Thermal Conductivity Crystals via Feature-Based Transfer Learning

, Authors: Shenghong Ju, Ryo Yoshida, Chang Liu, Kenta Hongo, Terumasa Tadano, Junichiro Shiomi
Version undefined posted 20 September 2019
Posted
Sep 20, 2019
10.26434/chemrxiv.9850301.v1
 
Category: Materials Science
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Working Paper
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Controlling the Polymorphism and Topology Transformation in Porphyrinic Zirconium Metal-Organic Frameworks via Mechanochemistry

, Authors: Bahar Karadeniz, Dijana Žilić, Igor Huskić, Luzia S. Germann, Athena M. Fidelli, Senada Muratović, Ivor Lončarić, Martin Etter, Robert E. Dinnebier, Dajana Barišić, Nikola Cindro, Timur Islamoglu, Omar K. Farha, Tomislav Friscic, Krunoslav Uzarevic
Version undefined posted 20 September 2019
Posted
Sep 20, 2019
10.26434/chemrxiv.9849647.v1
 
Category: Catalysis
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Working Paper
, Title:

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions

, Authors: Jack Pedersen, Thomas Batchelor, Alexander Bagger, Jan Rossmeisl
Version undefined posted 20 September 2019
Posted
Sep 20, 2019
10.26434/chemrxiv.9850997.v1
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Water Structure on Mica Surfaces: Investigating the Effect of Cations

, Authors: Jiarun Zhou, Nurun Nahar Lata, Sapna Sarupria, will cantrell
Version undefined posted 20 September 2019
Posted
Sep 20, 2019
10.26434/chemrxiv.9851975.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Isotopically Labeled Desthiobiotin Azide (isoDTB) Tags Enable Global Profiling of the Bacterial Cysteinome

, Authors: Patrick R. A. Zanon, Lisa Lewald, Stephan M. Hacker
Version undefined posted 20 September 2019
Posted
Sep 20, 2019
10.26434/chemrxiv.9853445.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Comparison of Natural and Synthetic Zeolites in Continuous Column-Based Experiments for Removing Ammonia From Wastewater

, Authors: Judit Canellas, Ana Soares, Bruce Jefferson
Version undefined posted 20 September 2019
Posted
Sep 20, 2019
10.26434/chemrxiv.9857615.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Design and Development of Fe-Catalyzed Intra- and Intermolecular Carbofunctionalization of Vinyl Cyclopropanes

, Authors: Lei Liu, Wes Lee, Mingbin Yuan, Chris Acha, Michael B. Geherty, Brandon Williams, Osvaldo Gutierrez
Version undefined posted 20 September 2019
Posted
Sep 20, 2019
10.26434/chemrxiv.9858500.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Thioether-Facilitated Iridium-Catalyzed Hydrosilylation of Steric 1,1-Disubstituted Olefins

, Authors: Shengtao Ding
Version undefined posted 20 September 2019
Posted
Sep 20, 2019
10.26434/chemrxiv.9859103.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Atom Condensed Fukui Function for Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

, Authors: Javier Oller, David A. Sáez, Esteban Vöhringer-Martinez
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9198770.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

BAR-Based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape: From Semi-Empirical to Ab Initio

, Authors: Zhaoxi Sun
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9642146.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemical Synthesis of Shiga Toxin Subunit B Using a Next-Generation Traceless “Helping Hand” Solubilizing Tag

, Authors: James Fulcher, Mark Petersen, riley giesler, Zachary Cruz, debra eckert, J. Nicholas Francis, eric kawamoto, Michael Jacobsen, Michael Kay
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9759314.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

, Authors: Pier Paolo Poier, Louis Lagardere, Jean-Philip Piquemal, Frank Jensen
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.8343614.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

, Authors: Oleksii Prykhodko, Simon Viet Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.8299544.v4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Microfluidics of Binary Liquid Mixtures with Temperature-Dependent Miscibility

, Authors: Maximiliano J. Fornerod, Esther Amstad, Stefan Guldin
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.6970301.v2
 
Category: Materials Science
,
Working Paper
, Title:

Solvent-Free Powder Synthesis and MOF-CVD Thin Films of the Mesoporous Metal-Organic Framework MAF-6

, Authors: Timothée Stassin, Ivo Stassen, Joao Marreiros, Alexander John Cruz, Rhea Verbeke, Min Tu, Helge Reinsch, Marcel Dickmann, Werner Egger, Ivo Vankelecom, Dirk De Vos, Rob Ameloot
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9860891.v1
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

The Crystal Structure of Zineb, 75 years later

, Authors: Jonathan B Lefton, Kyle B Pekar, Tomce Runcevski
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9862745.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Arene Dearomatization via Radical Hydroarylation

, Authors: Autumn Flynn, Kelly McDaniel, Meredith Hughes, David Vogt, Nathan Jui
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9874454.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improving the Accuracy of Protein-Ligand Binding Affinity Prediction by Deep Learning Models: Benchmark and Model

, Authors: Mohammad Rezaei, Yanjun Li, Xiaolin Li, Chenglong Li
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9866912.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Functional Poly(p-Xylylene)s via Chemical Reduction of Poly(p-Phenylene Vinylene)s

, Authors: Ain Uddin, Weifan Sang, Yong Gao, Kyle Plunkett
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9868196.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Mercury Sorbents Made by Inverse Vulcanization of Sustainable Triglycerides: The Plant Oil Structure Influences the Rate of Mercury Removal from Water

, Authors: Alfrets Tikoalu, Nicholas Lundquist, Justin Chalker
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9871898.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Intraresidual Correlated Motions in Peptide Chain

, Authors: Adolfo Bastida, Javier Carmona-García, José Zúñiga, Alberto Requena, Javier Cerezo
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9873143.v1
 
Category: Materials Science
,
Working Paper
, Title:

Bioinspired Simultaneous Changes in Fluorescence Color, Brightness and Shape of Hydrogels Enabled by AIEgens

, Authors: Zhao Li, Xiaofan Ji, Junyi Gong, Yubing Hu, Wenjie Wu, Xinnan Wang, Hui-Qing Peng, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9873689.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Homopolymer Self-Assembly via Poly(propylene Sulfone) Networks

, Authors: Fanfan Du, Baofu Qiao, Sharan Bobbala, sijia yi, Monica Olvera de la Cruz, Evan Scott
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9867776.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Viscosity Dependence of the Ultrafast Vibrational Dynamics of Borohydride in NaOH Solutions: Crowding Effect on Dihydrogen Bonds

, Authors: Clinton Johnson, Kai C. Gronborg, Thomas Brinzer, Zhe Ren, Sean Garrett-Roe
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9874694.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Impact of Presence and Concentration of Ionic Species on Regeneration Efficacy of Zeolites for Ammonium Removal

, Authors: Judit Canellas, Ana Soares, Bruce Jefferson
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9874754.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Phosphonium-Based Binary and Ternary Super-Concentrated Liquid Electrolytes for Magnesium Batteries

, Authors: miles arthur white, Emily V. Carino, Julian Self, Kristin Persson, Brett Helms
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9876473.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

An Ultrafast Vibrational Study of Dynamical Heterogeneity in the Protic Ionic Liquid Ethyl-Ammonium Nitrate

, Authors: Clinton Johnson, Anthony W. Parker, Paul M. Donaldson, Sean Garrett-Roe
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9876524.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Removal and Recovery of Phosphate and Fluoride from Water with Reusable Mesoporous Fe3O4@mSiO2@mLDH Composites as Sorbents

, Authors: Feihu Li, Jie Jin, Huashun Ji, Meng Yang
Version undefined posted 23 September 2019
Posted
Sep 23, 2019
10.26434/chemrxiv.9876635.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Connecting Remote C–H Bond Functionalization and Decarboxylative Coupling Using Simple Amines

, Authors: Francisco de Azambuja, Ming-Hsiu Yang, Alexander Bruecker, Paul Cheong, Ryan Altman
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9863363.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Reduction of Orbital Space for Molecular Orbital Calculations with Quantum Computation Simulator for Educations

, Authors: Yuji Mochizuki, Koji Okuwaki, Takumi Kato, Yuichiro Minato
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9863810.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Association/dissociation Mechanisms of Intrinsically Disordered Region of Protein Beyond Conformational Selection and Induced Fit

, Authors: Duy Phuoc Tran, Akio Kitao
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9874379.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Controlling Through-Space and Through-Bond Exchange Pathways in Bis-Cobaltocenes for Molecular Spintronics

, Authors: Sarah Puhl, Torben Steenbock, Carmen Herrmann, Jürgen Heck
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9878729.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Metalloporphyrins into Mesoporous Photonic Crystals: Towards Nanostructured Sensing Devices

, Authors: Rolando M. Caraballo, Diego Onna, Nicolás López Abdala, Galo J.A.A. Soler-Illia, Mariana Hamer
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9878948.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Quaternary Structure of the Tryptophan Synthase α-Subunit Homolog BX1 from Zea mays

, Authors: Andrew Norris, Florian Busch, Michael Schupfner, Reinhard Sterner, Vicki Wysocki
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9879899.v1
 
Category: Catalysis
,
Working Paper
, Title:

Water-Soluble Polymeric Carbon Nitride Colloidal Nanoparticles for Highly Selective Quasi-Homogeneous Photocatalysis

, Authors: Igor Krivtsov, Dariusz Mitoraj, Marina Ilkaeva, Mariana Sardo, Luís Mafra, Christof Neumann, Andrey Turchanin, Chunyu Li, Benjamin Dietzek, Robert Leiter, Johannes Biskupek, Ute Kaiser, Changbin Im, Björn Kirchhoff, Timo Jacob, Radim Beranek
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9879947.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biomimetic Synthesis of Hitorins A and B via an Intermolecular Alkoxy Radical-Olefin Coupling Cascade

, Authors: Xiaohuan Li, Tianran Zhai, Ping He, Zheng Wei, Zhang Wang
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9882980.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Controlled Release of Ibuprofen from Polymeric Nanoparticles

, Authors: Sara Shehata, Christopher Serpell, Stefano Biagini
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9884114.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Transport Properties of Li-TFSI Water-in-Salt Electrolytes

, Authors: Zhujie Li, Roza Bouchal, Trinidad Mendez-Morales, Anne-Laure Rollet, Cecile Rizzi, Steven Le Vot, Frédéric Favier, Benjamin Rotenberg, Oleg Borodin, Olivier Fontaine, Mathieu Salanne
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9887018.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Design Guidelines for Membrane-separated Organic Electrosynthesis: The Case of Adiponitrile Production

, Authors: Daniela Blanco, Purnima Prasad, Kaylee Dunnigan, Miguel Modestino
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9887846.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Interactions Using New Technology: A Virtual Reality Gaming Platform to Visualize and Manipulate Molecules

, Authors: Wei Zhang, Jonathan A Fine, Christopher Sculley, Jordon McGraw, Gaurav Chopra
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9889994.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis and Styrene Copolymerization of Novel Ring-Disubstituted Isopropyl Cyanoarylacrylates

, Authors: Paige M. Whelpley, Sejla Bajramovic, Destiny M. Bracamontes, Garrett A. Buechner, Alexander D. Eremin, Erik J. Kowalczyk, David D. Lender, Rachel McCann, William S. Schjerven, Gregory Kharas
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9891161.v1
 
Category: Catalysis
,
Working Paper
, Title:

The Impact of Secondary Coordination Sphere Nucleophiles on Methane Activation: A Computational Study

, Authors: Mary E. Anderson, Thomas Cundari
Version undefined posted 24 September 2019
Posted
Sep 24, 2019
10.26434/chemrxiv.9899576.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Time Resolved Transient Circular Dichroism Spectroscopy Using Synchrotron Natural Polarisation

, Authors: François Auvray, David Dennetière, Alexandre Giuliani, Frédéric Jamme, Frank Wien, Bastien Nay, Séverine Zirah, François Polack, Claude Menneglier, Bruno Lagarde, Jonathan D Hirst, Matthieu Réfrégiers
Version undefined posted 25 September 2019
Posted
Sep 25, 2019
10.26434/chemrxiv.8427188.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Norm-Conserving Pseudopotentials and Basis Sets Optimized for Lanthanide Molecules and Solid-State Compounds

, Authors: Junbo Lu, David Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakou, Roger Rousseau
Version undefined posted 26 September 2019
Posted
Sep 26, 2019
10.26434/chemrxiv.8246498.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis and Initial Pharmacology of Heterobivalent Ligands Targeting Putative Complexes of Integrin αVβ3 and PAR2

, Authors: Mark Majewski, Disha Gandhi, Trudy Holyst, Zhengli Wang, Irene Hernandez, Ricardo Rosas, Jr., Saravanan Subramaniam, Jieqing Zhu, Hartmut Weiler, Chris Dockendorff
Version undefined posted 26 September 2019
Posted
Sep 26, 2019
10.26434/chemrxiv.9771014.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Excitation-Emission Matrix Spectroscopy for Analysis of Chemical Composition of Combustion Generated Particulate Matter

, Authors: Gaurav Mahamuni, Jay Rutherford, Justin Davis, Eric Molnar, Jonathan D. Posner, Edmund Seto, Gregory V. Korshin, Igor V. Novosselov
Version undefined posted 26 September 2019
Posted
Sep 26, 2019
10.26434/chemrxiv.9702242.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Thermodynamic Separation of 1-Butene from 2-Butene in Metal–Organic Frameworks with Open Metal Sites

, Authors: Brandon Barnett, Surya Parker, Maria V. Paley, Miguel I. Gonzalez, Naomi Biggins, Julia Oktawiec, Jeffrey R. Long
Version undefined posted 26 September 2019
Posted
Sep 26, 2019
10.26434/chemrxiv.9828281.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Architectured helically coiled scaffolds from elastomeric poly(butylene succinate) (PBS) copolyester via wet electrospinning

, Authors: Agueda Sonseca, Rahul Sahay, Karolina Stepien, Julia Bukała, Aleksandra Wcislek, Andrew McClain, Peter Sobolewski, XiaoMeng Sui, Judit E. Puskas, Joachim Kohn, H. Daniel Wagner, Miroslawa El Fray
Version undefined posted 26 September 2019
Posted
Sep 26, 2019
10.26434/chemrxiv.6353402.v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Four-Step Access to the Sesquiterpene Natural Product Presilphiperfolan-1β-ol and Unnatural Derivatives via Supramolecular Catalysis

, Authors: Leonidas-Dimitrios Syntrivanis, Shani Levi, Alessandro Prescimone, Dan Thomas Major, Konrad Tiefenbacher
Version undefined posted 26 September 2019
Posted
Sep 26, 2019
10.26434/chemrxiv.9891341.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic, Enantioselective Syn-Diamination of Alkenes

, Authors: Zhonglin Tao, Brad Gilbert, Scott Denmark
Version undefined posted 26 September 2019
Posted
Sep 26, 2019
10.26434/chemrxiv.9894416.v1
 
Category: Materials Science
,
Working Paper
, Title:

Covalently Linked Donor-Acceptor Dyad for Efficient Single Material Organic Solar Cells

, Authors: Sebastian Lucas, Tim Leydecker, P. Samorì, Elena Mena Osteritz, Peter Baeuerle
Version undefined posted 26 September 2019
Posted
Sep 26, 2019
10.26434/chemrxiv.9892067.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Naphthyl-Fused Phosphepines: Luminescent Contorted Polycyclic P-Heterocycles

, Authors: Thomas Delouche, Réka Mokrai, Thierry Roisnel, Denis Tondelier, Bernard Geffroy, László Nyulászi, Zoltán Benkő, Muriel Hissler, Pierre-Antoine Bouit
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9892001.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Cross-Method Comparison of Sub-10 nm Nanoparticle Size Distribution

, Authors: Ye Yang, Suiyang Liao, Zhi Luo, Runzhang Qi, Niamh Mac Fhionnlaoich, Francesco Stellacci, Stefan Guldin
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9891992.v1
 
Category: Materials Science
,
Working Paper
, Title:

Harnessing Direct(Hetero)Arylation in Pursuit of a Saddle-Shaped Perylene Diimide Tetramer

, Authors: Joshua Koenig, Audrey Laventure, Gregory Welch
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9894104.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Grain Size Control of Crystalline III-v Semiconductors at Ambient Conditions Using Electrochemically Mediated Growth

, Authors: marco valenti, yorick bleiji, loreta muscarella, mark aarts, Esther Alarcon
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9892220.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Revisiting Van Der Waals Radii: From Comprehensive Structural Analysis to Knowledge-Based Classification of Interatomic Contacts

, Authors: Ivan Chernyshov, Ivan Ananyev, Evgeny Pidko
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9894143.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model

, Authors: Ryther Anderson, Achay Biong, Diego Gómez-Gualdrón
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9894224.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Guided Improvement of a Dual HPIV3/RSV Fusion Inhibitor

, Authors: Victor Outlaw, Jennifer T. Lemke, Yun Zhu, Samuel H. Gellman, Matteo Porotto, Anne Moscona
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9894290.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Monitoring and Modeling of Heavy Metals Contents in Vegetables Collected from Markets in Imo State, South-Eastern, Nigeria

, Authors: Isiuku Beniah Obinna, Christian Enyoh
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9895628.v1
 
Category: Materials Science
,
Working Paper
, Title:

Impurity Conundrum of Organic Room Temperature Afterglow

, Authors: Chengjian Chen, Zhenguo Chi, Kok Chan Chong, Andrei S. Batsanov, Zhan Yang, Zhu Mao, Zhiyong Yang, Bin Liu
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9895724.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Dissociation Rate of Acetylacetonate Ligands Governs the Size of Ferrimagnetic Zinc Ferrite Nanocubes

, Authors: Aidin Lak, Tamara Kahmann, Simon Jakob Schaper, Jaroslava Obel, Frank Ludwig, Peter Müller-Buschbaum, Jan Lipfert
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9896087.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Pressure Swing Approach to Selective CO2 Sequestration Using Functionalised Hypercrosslinked Polymers

, Authors: Alex James, Jake Reynolds, Dan Reed, Peter Styring, Robert Dawson
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9896873.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

, Authors: Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9897692.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Intermediacy of Copper(I) under Oxidative Conditions in the Aerobic Copper-Catalyzed Decarboxylative Thiolation of Benzoic Acids

, Authors: Kerry-Ann Green, Jessica Hoover
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9897818.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visualizing Solid-State Molecular Motion by a Common Structural Determination Technique

, Authors: Jun Zhang, Haoke Zhang, Junkai Liu, Jacky W. Y. Lam, Ben Zhong Tang
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9899675.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed 1,2-Diarylation of Alkenyl Carboxylates: A Gateway to 1,2,3-Trifunctionalized Building Blocks

, Authors: Joseph Derosa, Taeho Kang, Van Tran, Steven Wisniewski, Malkanthi Karunananda, Tanner Jankins, Kane Xu, Keary Engle
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9900980.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mass Spectrometry Reveals the Assembly Pathway of Encapsulated Ferritins and Highlights a Dynamic Ferroxidase Interface

, Authors: Jennifer Ross, Thomas Lambert, Cecilia Piergentili, Didi He, Kevin J. Waldron, C. Logan Mackay, Jon Marles-Wright, David Clarke
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9901346.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Discontinuous Behavior of the Pauli Potential in Density Functional Theory as a Function of the Electron Number

, Authors: Eli Kraisler, Axel Schild
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9902582.v1
 
Category: Catalysis
,
Working Paper
, Title:

A Coherent Picture of the Hydrogen Oxidation and Evolution Reactions in Aqueous Solutions

, Authors: Ershuai Liu, Li Jiao, Jingkun Li, Thomas Stracensky, Lynne K. LaRochelle Richard, Qiang Sun, Sanjeev Mukerjee, Qingying Jia
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9904781.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Polar Thermoplastics with Tunable Physical Properties Enabled by the Stereoregular Copolymerization of Vinyl Ethers

, Authors: Aaron Teator, Travis Varner, Paige Jacky, Karolina Sheyko, Frank Leibfarth
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9904985.v1
 
Category: Materials Science
,
Working Paper
, Title:

Synthesis of Hydroxyethyl Tetrathiatriarylmethyl Radicals OX063 and OX071

, Authors: Martin Poncelet, Justin L. Huffman, Valery V. Khramtsov, Ilirian Dhimitruka, Benoit Driesschaert
Version undefined posted 27 September 2019
Posted
Sep 27, 2019
10.26434/chemrxiv.9905603.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fulgazepam: A Fulgimide-Based Potentiator of GABAA Receptors

, Authors: Karin Rustler, Galyna Maleeva, Alexandre M. J. Gomila, Pau Gorostiza, Piotr Bregestovski, Burkhard Koenig
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9906194.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metathesis Reactions Between Heavy D8 Fluorides and I(III)-Pyridine Complexes

, Authors: Mohammad Albayer, Nilan Withanage, Jason Dutton
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9906548.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Single Particle Inductively Coupled Plasma Mass Spectrometry: Investigating Nonlinear Response Observed in Pulse Counting Mode and Extending the Linear Dynamic Range by Compensating for Dead Time Related Count Losses on a Microsecond Timescale

, Authors: Ingo Strenge, Carsten Engelhard
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9911627.v1
 
Category: Catalysis
,
Working Paper
, Title:

Superelectrophilic Aluminum(III)-Ion Pairs Promote a Distinct Reaction Path for Carbonyl-Olefin Metathesis of Medium-Sized Rings

, Authors: Rebecca Watson, Ashlee J. Davis, Jessica L. Gomez-Lopez, Daniel Nasrallah, Corinna Schindler
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9911783.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identification of Important Normal Modes in Nonadiabatic Dynamics Simulations by Coherence, Correlation, and Frequency Analyses

, Authors: Sebastian Mai, Leticia Gonzalez
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9913046.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Gas Phase Reactions of Iron, Copper and Rhodium Cations with Monoterpenes

, Authors: Anatolii Spesyvyi
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9913094.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Self-Sorting of Two Imine-Based Metal Complexes: Balancing Kinetics and Thermodynamics in Constitutional Dynamic Networks

, Authors: Jean-François Ayme, Jean-Marie Lehn
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9913976.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Proton-Detected Multidimensional Solid-State NMR Enables Precise Characterization of Vanadium Surface Species at Natural Abundance

, Authors: D Mance, Aleix Comas-Vives, Christophe Copéret
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9914120.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Autocatalytic Models for the Origin of Biological Homochirality

, Authors: Donna Blackmond
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9916235.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

A Diversified Machine Learning Strategy for Predicting and Understanding Molecular Melting Points

, Authors: ganesh sivaraman, Nicholas Jackson, Benjamin Sanchez-Lengeling, Alvaro Vazquez-Mayagoitia, Alan Aspuru-Guzik, Venkatram Vishwanath, Juan de Pablo
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9914378.v1
 
Category: Materials Science
,
Working Paper
, Title:

Solvent-Free Powder Synthesis and Thin Film Chemical Vapour Deposition of a Zinc Bipyridyl-Triazolate Framework

, Authors: Timothée Stassin, Ivo Stassen, Nathalie Wauteraerts, Alexander John Cruz, Marianne Kräuter, Anna Maria Coclite, Dirk De Vos, Rob Ameloot
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9916622.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Coaction of Electrostatic and Hydrophobic Interactions: Dynamic Constraints on Disordered TrkA Juxtamembrane Domain

, Authors: Zichen Wang, Huaxun Fan, Xiao Hu, John Khamo, Jiajie Diao, Kai Zhang, Taras Pogorelov
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9847190.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Rapid Deconvolution of Low-Resolution Time-of-Flight Data using Bayesian Inference

, Authors: Cornelius Pieterse, Michiel B. De Kock, Wesley D. Robertson, Hans C. Eggers, R. J. Dwayne Miller
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.7982456.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Materials with the CrVO4 Structure Type as Candidate Superprotonic Conductors

, Authors: Pandu Wisesa, Chenyang Li, chuhong wang, Tim Mueller
Version undefined posted 30 September 2019
Posted
Sep 30, 2019
10.26434/chemrxiv.9246971.v3
 
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