Archive | ChemRxiv | Cambridge Open Engage

Analytical Chemistry

Working Paper

Counting the Number of Glutamate Molecules in Single Synaptic Vesicles

Yuanmo Wang, Hoda fathali, devesh mishra, Thomas Olsson, Jacqueline Keighron, karolina skibicka, Ann-Sofie Cans

Posted

Sep 03, 2019

10.26434/chemrxiv.9752918.v1

Biological and Medicinal Chemistry

Working Paper

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

Lianrong Xu, Yan Zhao, Fei Pan, Mengxia Zhu, Liqin Yao, Yan Liu, Jiangfang Feng, Jie Xiong, Xiuhua Chen, Fanggang Ren, Yanhong Tan, Hongwei Wang

Posted

Sep 03, 2019

10.26434/chemrxiv.9755543.v1

Physical Chemistry

Working Paper

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

Zhou Lin, Alexander Kohn, Troy Van Voorhis

Posted

Sep 03, 2019

10.26434/chemrxiv.9755951.v1

Earth, Space, and Environmental Chemistry

Working Paper

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

Akber Raza, Lihua Xu, Sharma Yamijala, Chao Lian, Hyuna Kwon, Bryan Wong

Posted

Sep 03, 2019

10.26434/chemrxiv.9756557.v1

Theoretical and Computational Chemistry

Working Paper

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Daniel Cole, Letif Mones, Gábor Csányi

Posted

Sep 03, 2019

10.26434/chemrxiv.7679798.v2

Polymer Science

Working Paper

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

Efthymia Vakalopoulou, Christian Slugovc

Posted

Sep 03, 2019

10.26434/chemrxiv.9752216.v1

Materials Science

Working Paper

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

Maritza Mujica, Gozde Tutuncuoglu, Amar Mohabir, Victor Breedveld, Sven Behrens, Michael Filler

Posted

Sep 03, 2019

10.26434/chemrxiv.9757190.v1

Materials Science

Working Paper

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

Pavani Cherukupally, Wei Sun, Anabelle P.Y. Wong, Daryl R. Williams, Geoffrey A. Ozin, Amy M. Bilton, Chul Park

Posted

Sep 04, 2019

10.26434/chemrxiv.9756734.v1

Biological and Medicinal Chemistry

Working Paper

A Chemical Probe Targeting AAK1 and BMP2K

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

Posted

Sep 04, 2019

10.26434/chemrxiv.9756785.v1

Organometallic Chemistry

Working Paper

The Mechanism of Rhodium Catalyzed Allylic C–H Amination

Robert Harris, Jiyong Park, Taylor Nelson, Nafees Iqbal, Daniel Salgueiro, John Bacsa, Cora MacBeth, Mu-Hyun Baik, Simon Blakey

Posted

Sep 04, 2019

10.26434/chemrxiv.9752807.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Diffusion Enhanced Amide Bond Formation on Solid Support

Johnny N Naoum, Israel Alshanski, Agata Gitlin-Domagalska, Moshe Bentolila, Chaim Gilon, Mattan Hurevich

Posted

Sep 04, 2019

10.26434/chemrxiv.9757511.v1

Biological and Medicinal Chemistry

Working Paper

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

Maria Khrenova, Anna M. Kulakova, Alexander Nemukhin

Posted

Sep 04, 2019

10.26434/chemrxiv.9757583.v1

Biological and Medicinal Chemistry

Working Paper

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

Ryosuke Ueki, Momoko Akiyama, Shinsuke Sando

Posted

Sep 04, 2019

10.26434/chemrxiv.9703013.v1

Physical Chemistry

Working Paper

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

Alessia Peduzzo, Sara Linse, Alexander Buell

Posted

Sep 04, 2019

10.26434/chemrxiv.9757778.v1

Biological and Medicinal Chemistry

Working Paper

An Epoxide Intermediate in Glycosidase Catalysis

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

Posted

Sep 04, 2019

10.26434/chemrxiv.9745388.v1

Inorganic Chemistry

Working Paper

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

Hassan Harb, Lee Thompson, Hrant Hratchian

Posted

Sep 04, 2019

10.26434/chemrxiv.7851848.v3

Theoretical and Computational Chemistry

Working Paper

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

Riccardo Spezia, Hichem Dammak

Posted

Sep 04, 2019

10.26434/chemrxiv.8870594.v2

Organic Chemistry

Working Paper

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

luis camacho III, Yen Nguyen, john turner, Brett VanVeller

Posted

Sep 04, 2019

10.26434/chemrxiv.9700118.v1

Physical Chemistry

Working Paper

Geometric Analysis of Shapes in Ion Mobility-Mass Spectrometry

Jean Haler, Eric Béchet, Johann Far, Edwin De Pauw

Posted

Sep 04, 2019

10.26434/chemrxiv.9758057.v1

Biological and Medicinal Chemistry

Working Paper

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

Lewis Martin, Michael Bowen

Posted

Sep 04, 2019

10.26434/chemrxiv.9758423.v1

Theoretical and Computational Chemistry

Working Paper

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

Simon Viet Johansson, Oleksii Prykhodko, Josep Arús-Pous, Ola Engkvist, Hongming Chen

Posted

Sep 04, 2019

10.26434/chemrxiv.9758600.v1

Materials Science

Working Paper

Protein-Directed Crystalline 2D Fullerene Assemblies

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

Posted

Sep 05, 2019

10.26434/chemrxiv.9758774.v1

Organic Chemistry

Working Paper

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

Dhananjayan Vasu, Jamie Leitch, Darren J. Dixon

Posted

Sep 05, 2019

10.26434/chemrxiv.9758855.v1

Materials Science

Working Paper

Additive Manufacturing of Bovine Serum Albumin-Based Hydrogels and Bioplastics

Patrick T. Smith, benjaporn narupai, Jonathan H. Tsui, S. Cem Millik, Ryan T. shafranek, Deok-Ho Kim, Alshakim Nelson

Posted

Sep 05, 2019

10.26434/chemrxiv.9758876.v1

Organic Chemistry

Working Paper

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

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

Posted

Sep 05, 2019

10.26434/chemrxiv.9729494.v1

Analytical Chemistry

Working Paper

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

Sam Hinman, Yuli Wang, Nancy Allbritton

Posted

Sep 05, 2019

10.26434/chemrxiv.9759605.v1

Biological and Medicinal Chemistry

Working Paper

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

Bram Frohock, Jessica M. Gilbertie, Jennifer C. Daiker, Lauren V. Schnabel, Joshua Pierce

Posted

Sep 05, 2019

10.26434/chemrxiv.9759302.v1

Catalysis

Working Paper

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

Minttu M. Kauppinen, Ville Korpelin, Anand Mohan Verma, Marko Melander, Karoliina Honkala

Posted

Sep 05, 2019

10.26434/chemrxiv.9761477.v1

Theoretical and Computational Chemistry

Working Paper

DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency

Jose Jimenez-Luna, Laura Pérez-Benito, Gerard Martinez-Rosell, Simone Sciabola, Rubben Torella, Gary Tresadern, Gianni De Fabritiis

Posted

Sep 05, 2019

10.26434/chemrxiv.9761597.v1

Polymer Science

Working Paper

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

Adlai Katzenberg, Anamika Chowdhury, Minfeng Fang, Adam Z. Weber, Yoshiyuki Okamoto, Ahmet Kusoglu, Miguel Modestino

Posted

Sep 06, 2019

10.26434/chemrxiv.9762311.v1

Biological and Medicinal Chemistry

Working Paper

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

Akinobu Nakamura, Rika Katahira, Shunsuke Sawada, Eri Shinoda, Keiko Kuwata, Tatsuyuki Yoshii, Shinya Tsukiji

Posted

Sep 06, 2019

10.26434/chemrxiv.9762566.v1

Theoretical and Computational Chemistry

Working Paper

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

Siddhartha Laghuvarapu, Yashaswi Pathak, U. Deva Priyakumar

Posted

Sep 06, 2019

10.26434/chemrxiv.9763094.v1

Theoretical and Computational Chemistry

Working Paper

DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2

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

Posted

Sep 06, 2019

10.26434/chemrxiv.9764774.v1

Inorganic Chemistry

Working Paper

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

Ningxin Jiang, Arun Ramanathan, John Bacsa, Henry La Pierre

Posted

Sep 06, 2019

10.26434/chemrxiv.9764924.v1

Theoretical and Computational Chemistry

Working Paper

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

Fang Liu, Heather Kulik

Posted

Sep 06, 2019

10.26434/chemrxiv.9765065.v1

Organic Chemistry

Working Paper

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

Michael West, L. Reginald Mills, Tyler McDonald, Jessica Lee, Deeba Ensan, Sophie Rousseaux

Posted

Sep 06, 2019

10.26434/chemrxiv.9765116.v1

Theoretical and Computational Chemistry

Working Paper

OpenMolcas: From Source Code to Insight

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

Posted

Sep 06, 2019

10.26434/chemrxiv.8234021.v2

Organometallic Chemistry

Working Paper

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

Joseph Becica, Damian Hruszkewycz, Janelle Steves, Jennifer Elward, David Leitch, Graham Dobereiner

Posted

Sep 06, 2019

10.26434/chemrxiv.9108461.v2

Theoretical and Computational Chemistry

Working Paper

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

David Slochower, Niel Henriksen, Lee-Ping Wang, John Chodera, David Mobley, Michael Gilson

Posted

Sep 06, 2019

10.26434/chemrxiv.9159872.v2

Theoretical and Computational Chemistry

Working Paper

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

Beth A. Caine, Maddalena Bronzato, Torquil Fraser, Nathan Kidley, Christophe Dardonville, Paul Popelier

Posted

Sep 06, 2019

10.26434/chemrxiv.9766907.v1

Organic Chemistry

Working Paper

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

Kevin Neumann, Jakob Farnung, Simon Baldauf, Jeffrey Bode

Posted

Sep 06, 2019

10.26434/chemrxiv.9767027.v1

Physical Chemistry

Working Paper

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

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

Posted

Sep 06, 2019

10.26434/chemrxiv.9767504.v1

Organic Chemistry

Working Paper

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

Quintin Elliott, Gabriel dos Passos Gomes, Christopher Evoniuk, Igor Alabugin

Posted

Sep 06, 2019

10.26434/chemrxiv.9768095.v1

Theoretical and Computational Chemistry

Working Paper

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

Shuai Zhao, Chunfeng Lan, Huanhuan Li, Chu Zhang, Tingli Ma

Posted

Sep 06, 2019

10.26434/chemrxiv.9770870.v1

Organometallic Chemistry

Working Paper

Synthesis, Characterization and Reactivity of Chromium(VI) Alkylidenes

Pengcheng Wu, Glenn P. A. Yap, Klaus Theopold

Posted

Sep 06, 2019

10.26434/chemrxiv.9762332.v1

Organic Chemistry

Working Paper

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

Kayode Koleoso, Matthew Turner, Felix Plasser, Marc Kimber

Posted

Sep 07, 2019

10.26434/chemrxiv.9771986.v1

Analytical Chemistry

Working Paper

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

Samira Salihovic, Alex Dickens, Ida Schoultz, Frida Fart, Lisanna Sinisalu, Tuomas Lindeman, Jonas Halfvarsson, Matej Oresic, Tuulia Hyötyläinen

Posted

Sep 07, 2019

10.26434/chemrxiv.9772499.v1

Inorganic Chemistry

Working Paper

The B/Sb Diagonal Relationship: Hydrostibination

Katherine Marczenko, Joseph A Zurakowski, Karlee Bamford, Josh MacMillan, Saurabh Chitnis

Posted

Sep 09, 2019

10.26434/chemrxiv.9775547.v1

Organic Chemistry

Working Paper

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

Maryia V. Barysevich, Marharyta V. Laktsevich-Iskryk, Anastasiya V. Krech, Vladimir N. Zhabinskii, Vladimir A. Khripach, Alaksiej Hurski

Posted

Sep 09, 2019

10.26434/chemrxiv.9775958.v1

Catalysis

Working Paper

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

Subramanian Nellaiappan, Nirmal Kumar, Ritesh Kumar, Arko Parui, Kirtiman Deo Malviya, K. G. Pradeep, Abhishek Kumar Singh, Sudhanshu Sharma, Chandra Sekhar Tiwary, Krishanu Biswas

Posted

Sep 09, 2019

10.26434/chemrxiv.9777218.v1

Catalysis

Working Paper

Instant and Persistent Hydrogen Production Using Nano High Entropy Catalyst

Nirmal Kumar, Subramanian Nellaiappan, Ritesh Kumar, Kirtiman Deo Malviya, K. G. Pradeep, Abhishek Kumar Singh, Sudhanshu Sharma, Chandra Sekhar Tiwary, Krishanu Biswas

Posted

Sep 09, 2019

10.26434/chemrxiv.9777257.v1

Nanoscience

Working Paper

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

Baiquan Liu, Yemliha Altintas, Lin Wang, Sushant Shendre, Manoj Sharma, Handong Sun, Evren Mutlugun, Hilmi Volkan Demir

Posted

Sep 09, 2019

10.26434/chemrxiv.9777632.v1

Polymer Science

Working Paper

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

Nathan J. Oldenhuis, Peter Qin, Shu Wang, Hong-Zhou Ye, Eric Alt, Adam Willard, Troy Van Voorhis, Stephen Craig, Jeremiah Johnson

Posted

Sep 09, 2019

10.26434/chemrxiv.9162299.v2

Physical Chemistry

Working Paper

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

Georg Dewald, Saneyuki Ohno, Marvin Kraft, Raimund Koerver, Paul Till, Nella Vargas, Juergen Janek, Wolfgang Zeier

Posted

Sep 09, 2019

10.26434/chemrxiv.8014715.v2

Physical Chemistry

Working Paper

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

Sebastian Wahl, Sayed M. El-Refaei, Patrick Amsalem, Ana de Oliveira Guilherme Buzanich, Norbert Koch, Nicola Pinna

Posted

Sep 09, 2019

10.26434/chemrxiv.9724061.v2

Theoretical and Computational Chemistry

Working Paper

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

Yashraj S. Kulkarni, Tina L. Amyes, John Richard, Shina Caroline Lynn Kamerlin

Posted

Sep 09, 2019

10.26434/chemrxiv.9547085.v2

Theoretical and Computational Chemistry

Working Paper

Sharing Data from Molecular Simulations

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

Posted

Sep 09, 2019

10.26434/chemrxiv.9775493.v1

Materials Science

Working Paper

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

Guanpeng Lyu, James Kendall, Ilaria Meazzini, Eduard Preis, Sebnem Baysec, Ullrich Scherf, Sebastien Clement, Rachel Evans

Posted

Sep 09, 2019

10.26434/chemrxiv.9204527.v3

Organometallic Chemistry

Working Paper

Iridium Catalyzed Deoxygenation of Epoxides with Carbon Monoxide

Theo Maulbetsch, Eva Jürgens, Doris Kunz

Posted

Sep 09, 2019

10.26434/chemrxiv.9778703.v1

Theoretical and Computational Chemistry

Working Paper

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

Steven Kauwe, Yucheng Yang, Taylor Sparks

Posted

Sep 09, 2019

10.26434/chemrxiv.9782375.v1

Theoretical and Computational Chemistry

Working Paper

Towards Autonomous Machine Learning in Chemistry via Evolutionary Algorithms

Gaurav Vishwakarma, Mojtaba Haghighatlari, Johannes Hachmann

Posted

Sep 09, 2019

10.26434/chemrxiv.9782387.v1

Biological and Medicinal Chemistry

Working Paper

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

Isaac Umaru, Fasihuddin A. Badruddin, Hauwa A. Umaru

Posted

Sep 09, 2019

10.26434/chemrxiv.9782585.v2

Agriculture and Food Chemistry

Working Paper

Towards an Artificial Carbohydrates Supply on Earth

Florian Dinger, Ulrich Platt

Posted

Sep 09, 2019

10.26434/chemrxiv.9783791.v1

Inorganic Chemistry

Working Paper

Investigations of Thermally-Controlled Mechanochemical Milling Reactions

Nikola Cindro, Martina Tireli, Tomislav Mrla, Krunoslav Uzarevic

Posted

Sep 10, 2019

10.26434/chemrxiv.7695224.v3

Biological and Medicinal Chemistry

Working Paper

An Organometallic Strategy for Assembling Atomically Precise Hybrid Nanomaterials

Julia M. Stauber, Elaine A. Qian, Yanxiao Han, Arnold L. Rheingold, Petr Král, Daishi Fujita, Alexander Spokoyny

Posted

Sep 10, 2019

10.26434/chemrxiv.9783800.v1

Catalysis

Working Paper

Two-Metal Ion Mechanism of DNA Cleavage in CRISPR-Cas9

Lorenzo Casalino, Martin Jinek, Giulia Palermo

Posted

Sep 10, 2019

10.26434/chemrxiv.9784082.v1

Materials Science

Working Paper

Gold and Silver Dichroic Nanocomposite in the Quest for 3D Printing the Lycurgus Cup

Lars Kool, Floris Dekker, Anton Bunschoten, Glen-Jacob Smales, Brian R. Pauw, Aldrik Velders, Vittorio Saggiomo

Posted

Sep 10, 2019

10.26434/chemrxiv.9784406.v1

Catalysis

Working Paper

Measuring and Modulating Substrate Confinement during Nitrogen-Atom Transfer in a Ru2-Based Metal-Organic Framework

Chen-Hao Wang, Wen-Yang Gao, David Powers

Posted

Sep 10, 2019

10.26434/chemrxiv.9784514.v1

Organic Chemistry

Working Paper

Pyrazolium Phase Change Materials for Solar-Thermal and Wind Energy Storage

Karolina Matuszek, R. Vijayaraghavan, Craig Forsyth, Surianarayanan Mahadevan, Mega Kar, Douglas Macfarlane

Posted

Sep 10, 2019

10.26434/chemrxiv.9784595.v1

Catalysis

Working Paper

Dual Electrocatalysis Enables Enantioselective Hydrocyanation of Conjugated Alkenes

Lu Song, Niankai Fu, Brian G. Ernst, Wai-Hang Lee, Michael O. Frederick, Robert A. DiStasio Jr., Song Lin

Posted

Sep 10, 2019

10.26434/chemrxiv.9784625.v1

Biological and Medicinal Chemistry

Working Paper

A Molecular Logic Gate Enables Super-Resolved Imaging of Intracellular Lipid Droplets

Adam Eördögh, Carolina Paganini, Dorothea Pinotsi, Paolo Arosio, Pablo Rivera-Fuentes

Posted

Sep 10, 2019

10.26434/chemrxiv.9784799.v1

Physical Chemistry

Working Paper

Red Room-Temperature Phosphorescent Diimides: Molecular Design and Application

Jiajun Du, Fan Liao, Ziye Wu, Wenhuan Huang, Fei Li, Jiaxiang Dou, Hui Miao, Xiaofeng Chen, Xuepeng Zhang, Jun Jiang, Guoqing Zhang

Posted

Sep 10, 2019

10.26434/chemrxiv.9784865.v1

Materials Science

Working Paper

Multi-Color Emission with Orthogonal Input Triggers from a Diarylethene Pyrene-OTHO Organogelator Cocktail

Mark D. Johnstone, Chin-wei hsu, Nicolas Hochbaum, Joakim Andréasson, Andréasson, Henrik Sundén

Posted

Sep 10, 2019

10.26434/chemrxiv.9786008.v1

Theoretical and Computational Chemistry

Working Paper

Fromage: A Library for the Study of Molecular Crystal Excited States at the Aggregate Scale

Miguel Rivera, Michael Dommett, Amir Sidat, Warda Rahim, Rachel Crespo Otero

Posted

Sep 10, 2019

10.26434/chemrxiv.9786041.v1

Materials Science

Working Paper

Accelerating the Discovery of Multilayer Nanostructures with Analytic Differentiation of the Transfer Matrix Equations

James F. Varner, Dayanara Wert, Aya Matari, Raghad Nofal, Jonathan Foley

Posted

Sep 10, 2019

10.26434/chemrxiv.9197957.v2

Organic Chemistry

Working Paper

Global Aromaticity at the Nanoscale

Michel Rickhaus, Michael Jirasek, Lara Tejerina, Henrik Gotfredsen, Martin D. Peeks, Renee Haver, Hua-Wei Jiang, Timothy D. W. Claridge, Harry L. Anderson

Posted

Sep 10, 2019

10.26434/chemrxiv.8953565.v2

Energy

Working Paper

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

Minho Kim, won june kim, Tim Gould, Eok Kyun Lee, Sébastien Lebègue, Hyungjun Kim

Posted

Sep 11, 2019

10.26434/chemrxiv.7938137.v2

Theoretical and Computational Chemistry

Working Paper

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

Kaushik Nanda, Marta L. Vidal, Rasmus Faber, Sonia Coriani, Anna Krylov

Posted

Sep 11, 2019

10.26434/chemrxiv.9598715.v2

Physical Chemistry

Working Paper

Protein Dynamics from Accurate Low-Field Site-Specific Longitudinal and Transverse Relaxation

Pavel Kaderavek, Nicolas Bolik-Coulon, Samuel Cousin, Thorsten Marquardsen, Jean-Max Tyburn, Jean-Nicolas Dumez, Fabien Ferrage

Posted

Sep 11, 2019

10.26434/chemrxiv.8850320.v2

Organic Chemistry

Working Paper

Hooking Together Sigmoidal Monomers into Supramolecular Polymers

Marco Carini, Mauro Marongiu, Karol Strutyński, Akinori Saeki, Manuel Melle-Franco, Aurelio Mateo-Alonso

Posted

Sep 11, 2019

10.26434/chemrxiv.9788975.v1

Nanoscience

Working Paper

Hierarchical Assembly of DNA Origami Nanostructures Using Coiled-coil Peptides

Alex Buchberger, Chad Simmons, Nour Fahmi, Ronit Freeman, Nicholas Stephanopoulos

Posted

Sep 11, 2019

10.26434/chemrxiv.9789248.v1

Organic Chemistry

Working Paper

Electrochemistry-Enabled Ir-Catalyzed Vinylic C−H Functionalization

Qi-Liang Yang, Yi-Kang Xing, Xiang-Yang Wang, Hong-Xing Ma, Xin-Jun Weng, Xiang Yang, Hai-Ming Guo, tian-sheng mei

Posted

Sep 11, 2019

10.26434/chemrxiv.9789449.v1

Analytical Chemistry

Working Paper

Electroreduction of Carbon Dioxide into Selective Hydrocarbon Using Isomorphic Atomic Substitution in Stable Copper Oxide

Subramanian Nellaiappan, Ritesh Kumar, C. Shivakumara, Silvia Irusta, Jordan A. Hachtel, Juan-Carlos Idrobo, Abhishek Kumar Singh, Chandra Sekhar Tiwary, Dr Sudhanshu Sharma

Posted

Sep 11, 2019

10.26434/chemrxiv.9790760.v1

Catalysis

Working Paper

Directed Evolution of P450 Fatty Acid Decarboxylases via High-Throughput Screening Towards Improved Catalytic Activity

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

Posted

Sep 11, 2019

10.26434/chemrxiv.9791162.v1

Materials Science

Working Paper

Potassium Pre-Inserted K1.04Mn8O16 Cathode Materials for Aqueous Li-Ion and Na-Ion Hybrid Capacitors

Yamin Zhang, Lina Chen, Chongyang Hao, Xiaowen Zheng, Yixuan Guo, Long Chen, Kangrong Lai, Yinghe Zhang, Lijie Ci

Posted

Sep 11, 2019

10.26434/chemrxiv.9791477.v1

Energy

Working Paper

Boosting the Rate and Cycling Performance of β-LixV2O5 Nanorods for Li Ion Battery by Electrode Surface Decoration

Panpan Wang, Yue Du, Baoyou Zhang, Yanxin Yao, Yuchen Xiao, Lijie Ci, Chengyan Xu, Liang Zhen

Posted

Sep 11, 2019

10.26434/chemrxiv.9791540.v1

Physical Chemistry

Working Paper

Pulse Shaped Dynamic Nuclear Polarization Under Magic Angle Spinning

ASIF EQUBAL, Kan Tagami, Songi Han

Posted

Sep 11, 2019

10.26434/chemrxiv.9788471.v1

Nanoscience

Working Paper

Salt Mediated Self-Assembly of Poly(ethylene Glycol)-Functionalized Gold Nanorods

Hyeong Jin Kim, Wenjie Wang, Wei Bu, Md. Mir Hossen, Alejandra Londono-Calderon, Andrew C. Hillier, Tanya Prozorov, Surya K. Mallapragada, David Vaknin

Posted

Sep 11, 2019

10.26434/chemrxiv.9788459.v1

Catalysis

Working Paper

Lead-Free Metal Halide Perovskite Nanocrystals for Photocatalysis in Water

Subhajit Bhattacharjee, Sonu Pratap Chaudhary, Sayan Bhattacharyya

Posted

Sep 11, 2019

10.26434/chemrxiv.9794270.v1

Energy

Working Paper

Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li6PS5Br

Ajay Gautam, Marcel Sadowski, Nils Prinz, Henrik Eickhoff, Nicolo Minafra, Michael Ghidiu, Sean Culver, Karsten Albe, Thomas Fässler, Mirijam Zobel, Wolfgang Zeier

Posted

Sep 11, 2019

10.26434/chemrxiv.9794588.v1

Inorganic Chemistry

Working Paper

Mechanistic Study of Nucleation Enhancement in Atomic Layer Deposition by Pre-Treatment with Small Organometallic Molecules

Camila de Paula, Nathaniel Richey, Li Zeng, Stacey Bent

Posted

Sep 11, 2019

10.26434/chemrxiv.8307572.v2

Organic Chemistry

Working Paper

Cambiarenes: Single-Step Synthesis and Anion Binding of a Clip- Shaped Macrocycle with a Redox-Active Core

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

Posted

Sep 12, 2019

10.26434/chemrxiv.9795005.v1

Materials Science

Working Paper

At the Pinnacle of Talent Search for an All-Earth-Abundant Electrode to Drive the Electrochemical Hydrogen Production

Sahanaz Parvin, Ashwani Kumar, Anima Ghosh, Sayan Bhattacharyya

Posted

Sep 12, 2019

10.26434/chemrxiv.9804539.v1

Theoretical and Computational Chemistry

Working Paper

GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks

Ruud van Deursen, Peter Ertl, Igor Tetko, Guillaume Godin

Posted

Sep 12, 2019

10.26434/chemrxiv.9796874.v1

Catalysis

Working Paper

Tailoring Tryptophan Synthase TrpB for Selective Quaternary Carbon Bond Formation

Markus Dick, Nicholas S. Sarai, Michael W. Martynowycz, Tamir Gonen, Frances H. Arnold

Posted

Sep 12, 2019

10.26434/chemrxiv.9807938.v1

Biological and Medicinal Chemistry

Working Paper

Characterization of an L-Ascorbate Catabolic Pathway with Unprecedented Enzymatic Transformations

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

Posted

Sep 12, 2019

10.26434/chemrxiv.9808241.v1

Catalysis

Working Paper

A Transient Directing Group Strategy Enables Enantioselective Reductive Heck Hydroarylation of Alkenes

Lucas Oxtoby, Zi-Qi Li, Van Tran, Tuğçe Erbay, Ruohan Deng, Peng Liu, Keary Engle

Posted

Sep 12, 2019

10.26434/chemrxiv.9795338.v1

Catalysis

Working Paper

Computationally Generated Maps of Surface Structures and Catalytic Activities for Alloy Phase Diagrams

Liang Cao, Le, Niu, Tim Mueller

Posted

Sep 13, 2019

10.26434/chemrxiv.8311865.v3

Organic Chemistry

Working Paper

Felkin-Anh Model from an Orbital Phase Perspective: Diastereoselectivity in Nucleophilic Addition to 2,3-Bis(trifluoromethyl)bicyclo[2.2.1]heptan-7-one

Yuji Naruse, Hayata Hibino, Atsushi Takamori

Posted

Sep 13, 2019

10.26434/chemrxiv.9784607.v2

Theoretical and Computational Chemistry

Working Paper

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

Anwesa Karmakar

Posted

Sep 13, 2019

10.26434/chemrxiv.9808391.v1

Theoretical and Computational Chemistry

Working Paper

Wetting Properties of the CO2–Water–Calcite System via Molecular Simulations: Shape and Size Effects

Alessandro Silvestri, Evren Ataman, Akin Budi, Susan Stipp, Julian D Gale, Paolo Raiteri

Posted

Sep 13, 2019

10.26434/chemrxiv.9809834.v1

Nanoscience

Working Paper

Band Alignment and Charge Transfer in CsPbBr3-CdSe Nanoplatelet Hybrids Coupled by Molecular Linkers

Swayandipta Dey, Hagai Cohen, Iddo Pinkas, Hong Lin, Miri Kazes, Dan Oron

Posted

Sep 13, 2019

10.26434/chemrxiv.9810431.v1

Physical Chemistry

Working Paper

Vibrational Ultra Strong Coupling of Water and Ice

Hidefumi Hiura, Atef Shalabney, Jino George

Posted

Sep 13, 2019

10.26434/chemrxiv.9808508.v1

Catalysis

Working Paper

Decarboxylative C–C and C–N Bond Formation via Ligand-Accelerated Iron Photocatalysis

Guangshou Feng, Xiaofei Wang, Jian Jin

Posted

Sep 13, 2019

10.26434/chemrxiv.9816950.v1

Biological and Medicinal Chemistry

Working Paper

Development of Potent and Selective PfCLK3 Inhibitors Based on GSK-TCMDC151 as a New Class of Antimalarials

Amit Mahindra, Omar Janha, Kopano Mapesa, Ana Sanchez-Azqueta, Mahmood M. Alam, Andrew Tobin, Andrew Jamieson

Posted

Sep 13, 2019

10.26434/chemrxiv.9817202.v1

Physical Chemistry

Working Paper

Colloidal Dispersions of Oxide Nanoparticles in Ionic Liquids: Elucidating the Key Parameters

Jesse Cornelius Riedl, Mohammad Ali Akhavan Kazemi, Fabrice Cousin, Emmanuelle DUBOIS, Sébastien Fantini, Sandrine Lois, Régine Perzynski, Véronique Peyre

Posted

Sep 13, 2019

10.26434/chemrxiv.9817208.v1

Physical Chemistry

Working Paper

NaI Revisited: Theoretical Investigation of Predissociation via Ultrafast XUV Transient Absorption Spectroscopy

Yuki Kobayashi, Tao Zeng, Daniel Neumark, Stephen Leone

Posted

Sep 16, 2019

10.26434/chemrxiv.9820439.v1

Inorganic Chemistry

Working Paper

Dinitrogen Reduction to Ammonium at Rhenium Utilizing Light and Proton-Coupled Electron Transfer

Quinton J. Bruch, Gannon Connor, Chun-Hsing Chen, Patrick L. Holland, James Mayer, Faraj Hasanayn, Alexander Miller

Posted

Sep 16, 2019

10.26434/chemrxiv.9820676.v1

Biological and Medicinal Chemistry

Working Paper

Synthesis and Structure–Activity Relationships of N-(4-Benzamidino)-Oxazolidinones–Potent and Selective Inhibitors of Kallikrein-Related Peptidase 6

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

Posted

Sep 16, 2019

10.26434/chemrxiv.9788276.v1

Catalysis

Working Paper

Carbon Dioxide Hydrogenation to Formic Acid With an Extremely Efficient Base-Free Homogeneous Catalytic System

Andreas Weilhard, Stephen Argent, Victor Sans

Posted

Sep 16, 2019

10.26434/chemrxiv.9821468.v1

Catalysis

Working Paper

Efficient Z-Selective Semi-Hydrogenation of Internal Alkynes Catalyzed by Cationic Iron(II) Hydride Complexes

Nikolaus Gorgas, Julian Brünig, Berthold Stöger, Stefan Vanicek, Mats Tilset, Luis F. Veiros, Karl Kirchner

Posted

Sep 16, 2019

10.26434/chemrxiv.9821846.v1

Catalysis

Working Paper

Formal Addition of Acetone to Unactivated Michael Acceptors via Ring-Opening and Retro-Claisen Fragmentation of Dihydropyranones

Anton Axelsson, Emmelie Hammarvid, Martin Rahm, Henrik Sundén

Posted

Sep 16, 2019

10.26434/chemrxiv.9822575.v1

Materials Science

Working Paper

Application of the Spatial Distribution Function to Colloidal Ordering

Niamh Mac Fhionnlaoich, Runzhang Qi, Stefan Guldin

Posted

Sep 16, 2019

10.26434/chemrxiv.9823667.v1

Biological and Medicinal Chemistry

Working Paper

Real Time Nuclear Magnetic Resonance Detection of Fumarase Activity using Parahydrogen-Hyperpolarized [1-13C]fumarate

James Eills, Eleonora Cavallari, Carla Carrera, Dmitry Budker, Silvio Aime, Francesca Reineri

Posted

Sep 17, 2019

10.26434/chemrxiv.9827336.v1

Nanoscience

Working Paper

Water Dynamics in Hydrated Carboxylated Cellulose Nanofibril Membranes

Shun Yu, Valentina Guccini, Franz Demmel, Germán Salazar-Alvarez

Posted

Sep 17, 2019

10.26434/chemrxiv.9828308.v1

Physical Chemistry

Working Paper

Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

Sharma Yamijala, Zulfikhar A. Ali, Bryan Wong

Posted

Sep 17, 2019

10.26434/chemrxiv.9828515.v1

Materials Science

Working Paper

Time-dependent Photodynamic Therapy for Multiple Targets: A Highly Efficient AIE-active Photosensitizer for Selective Bacterial Elimination and Cancer Cell Ablation

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

Posted

Sep 17, 2019

10.26434/chemrxiv.9829442.v1

Organic Chemistry

Working Paper

Catalytic Enantioselective Pyridine N-Oxidation

Sheng-Ying Hsieh, Yu Tang, Simone Crotti, Elizabeth Stone, Scott Miller

Posted

Sep 17, 2019

10.26434/chemrxiv.9833909.v1

Analytical Chemistry

Working Paper

The Trajectory Taken by Dimeric Cu/Zn Superoxide Dismutase Through the Protein Unfolding and Dissociation Landscape Is Modulated by Salt-Bridge Formation

Luke McAlary, Julian Harrison, J. Andrew Aquilina, Steven Fitzgerald, Celine Kelso, Justin L. P. Benesch, Justin J Yerbury

Posted

Sep 17, 2019

10.26434/chemrxiv.7898246.v2

Physical Chemistry

Working Paper

Time-Resolved Dynamics in Iodide-Uracil-Water Clusters upon Excitation of the Nucleobase

Alice Kunin, Valerie S. McGraw, Katharine G. Lunny, Daniel Neumark

Posted

Sep 17, 2019

10.26434/chemrxiv.8968508.v2

Analytical Chemistry

Working Paper

Rapid Online Buffer Exchange: A Method for Screening of Proteins, Protein Complexes, and Cell Lysates by Native Mass Spectrometry

Zachary VanAernum, Florian Busch, Benjamin J. Jones, Mengxuan Jia, Zibo Chen, Scott E. Boyken, Aniruddha Sahasrabuddhe, David Baker, Vicki Wysocki

Posted

Sep 17, 2019

10.26434/chemrxiv.8792177.v4

Theoretical and Computational Chemistry

Working Paper

D3R Grand Challenge 4: Ligand Similarity and MM-GBSA-Based Pose Prediction and Affinity Ranking for BACE-1 Inhibitors

Sukanya Sasmal, Léa El Khoury, David Mobley

Posted

Sep 18, 2019

10.26434/chemrxiv.8259074.v2

Chemical Engineering and Industrial Chemistry

Working Paper

Removing Ammonia From Wastewater Using Natural and Synthetic Zeolites: A Batch Experiment

Judit Canellas, Ana Soares, Bruce Jefferson

Posted

Sep 18, 2019

10.26434/chemrxiv.9831542.v1

Catalysis

Working Paper

Proline Derived Ligands for the Titanium-Catalyzed Enantioselective Synthesis of Propargyl Alcohols in Presence of Diethylzinc

Prianka Chohan, Giovanni Barrera, Kimberly Valdivia, Parminder Kaur

Posted

Sep 18, 2019

10.26434/chemrxiv.9837389.v1

Theoretical and Computational Chemistry

Working Paper

DFT Based Computational Methodology of IC50

Arijit Bag

Posted

Sep 18, 2019

10.26434/chemrxiv.9841406.v1

Catalysis

Working Paper

An Alkyne Linchpin Strategy for Drug:Pharmacophore Conjugation: Experimental and Computational Realization of a meta-Selective Inverse Sonogashira Coupling

Sandeep Porey, Xinglong Zhang, Suman Bhowmick, Vikas Kumar Singh, Srimanta Guin, Robert Paton, Debabrata Maiti

Posted

Sep 18, 2019

10.26434/chemrxiv.9846083.v1

Materials Science

Working Paper

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

Elena Kolodzeiski, Saeed Amirjalayer

Posted

Sep 20, 2019

10.26434/chemrxiv.9849758.v1

Materials Science

Working Paper

Atmospheric Pressure Microplasma for Antibacterial Silver Nanoparticle/Chitosan Nanocomposites With Tailored Properties

Daye Sun, Jonathan Turner, Nan Jiang, Songsong Zhu, Li Zhang, Brian Falzon, Colin McCoy, PAUL MAGUIRE, Davide Mariotti, dan Sun

Posted

Sep 20, 2019

10.26434/chemrxiv.9849806.v1

Physical Chemistry

Working Paper

Exploring Diamond-Like Lattice Thermal Conductivity Crystals via Feature-Based Transfer Learning

Shenghong Ju, Ryo Yoshida, Chang Liu, Kenta Hongo, Terumasa Tadano, Junichiro Shiomi

Posted

Sep 20, 2019

10.26434/chemrxiv.9850301.v1

Materials Science

Working Paper

Controlling the Polymorphism and Topology Transformation in Porphyrinic Zirconium Metal-Organic Frameworks via Mechanochemistry

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

Posted

Sep 20, 2019

10.26434/chemrxiv.9849647.v1

Catalysis

Working Paper

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

Jack Pedersen, Thomas Batchelor, Alexander Bagger, Jan Rossmeisl

Posted

Sep 20, 2019

10.26434/chemrxiv.9850997.v1

Earth, Space, and Environmental Chemistry

Working Paper

Water Structure on Mica Surfaces: Investigating the Effect of Cations

Jiarun Zhou, Nurun Nahar Lata, Sapna Sarupria, will cantrell

Posted

Sep 20, 2019

10.26434/chemrxiv.9851975.v1

Biological and Medicinal Chemistry

Working Paper

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

Patrick R. A. Zanon, Lisa Lewald, Stephan M. Hacker

Posted

Sep 20, 2019

10.26434/chemrxiv.9853445.v1

Chemical Engineering and Industrial Chemistry

Working Paper

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

Judit Canellas, Ana Soares, Bruce Jefferson

Posted

Sep 20, 2019

10.26434/chemrxiv.9857615.v1

Organometallic Chemistry

Working Paper

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

Lei Liu, Wes Lee, Mingbin Yuan, Chris Acha, Michael B. Geherty, Brandon Williams, Osvaldo Gutierrez

Posted

Sep 20, 2019

10.26434/chemrxiv.9858500.v1

Organometallic Chemistry

Working Paper

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

Shengtao Ding

Posted

Sep 20, 2019

10.26434/chemrxiv.9859103.v1

Theoretical and Computational Chemistry

Working Paper

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

Javier Oller, David A. Sáez, Esteban Vöhringer-Martinez

Posted

Sep 23, 2019

10.26434/chemrxiv.9198770.v2

Physical Chemistry

Working Paper

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

Zhaoxi Sun

Posted

Sep 23, 2019

10.26434/chemrxiv.9642146.v2

Biological and Medicinal Chemistry

Working Paper

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

James Fulcher, Mark Petersen, riley giesler, Zachary Cruz, debra eckert, J. Nicholas Francis, eric kawamoto, Michael Jacobsen, Michael Kay

Posted

Sep 23, 2019

10.26434/chemrxiv.9759314.v2

Theoretical and Computational Chemistry

Working Paper

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

Pier Paolo Poier, Louis Lagardere, Jean-Philip Piquemal, Frank Jensen

Posted

Sep 23, 2019

10.26434/chemrxiv.8343614.v2

Theoretical and Computational Chemistry

Working Paper

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

Oleksii Prykhodko, Simon Viet Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen

Posted

Sep 23, 2019

10.26434/chemrxiv.8299544.v4

Chemical Engineering and Industrial Chemistry

Working Paper

Microfluidics of Binary Liquid Mixtures with Temperature-Dependent Miscibility

Maximiliano J. Fornerod, Esther Amstad, Stefan Guldin

Posted

Sep 23, 2019

10.26434/chemrxiv.6970301.v2

Materials Science

Working Paper

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

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

Posted

Sep 23, 2019

10.26434/chemrxiv.9860891.v1

Agriculture and Food Chemistry

Working Paper

The Crystal Structure of Zineb, 75 years later

Jonathan B Lefton, Kyle B Pekar, Tomce Runcevski

Posted

Sep 23, 2019

10.26434/chemrxiv.9862745.v1

Organic Chemistry

Working Paper

Arene Dearomatization via Radical Hydroarylation

Autumn Flynn, Kelly McDaniel, Meredith Hughes, David Vogt, Nathan Jui

Posted

Sep 23, 2019

10.26434/chemrxiv.9874454.v1

Theoretical and Computational Chemistry

Working Paper

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

Mohammad Rezaei, Yanjun Li, Xiaolin Li, Chenglong Li

Posted

Sep 23, 2019

10.26434/chemrxiv.9866912.v1

Polymer Science

Working Paper

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

Ain Uddin, Weifan Sang, Yong Gao, Kyle Plunkett

Posted

Sep 23, 2019

10.26434/chemrxiv.9868196.v1

Earth, Space, and Environmental Chemistry

Working Paper

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

Alfrets Tikoalu, Nicholas Lundquist, Justin Chalker

Posted

Sep 23, 2019

10.26434/chemrxiv.9871898.v1

Physical Chemistry

Working Paper

Intraresidual Correlated Motions in Peptide Chain

Adolfo Bastida, Javier Carmona-García, José Zúñiga, Alberto Requena, Javier Cerezo

Posted

Sep 23, 2019

10.26434/chemrxiv.9873143.v1

Materials Science

Working Paper

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

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

Posted

Sep 23, 2019

10.26434/chemrxiv.9873689.v1

Nanoscience

Working Paper

Homopolymer Self-Assembly via Poly(propylene Sulfone) Networks

Fanfan Du, Baofu Qiao, Sharan Bobbala, sijia yi, Monica Olvera de la Cruz, Evan Scott

Posted

Sep 23, 2019

10.26434/chemrxiv.9867776.v1

Physical Chemistry

Working Paper

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

Clinton Johnson, Kai C. Gronborg, Thomas Brinzer, Zhe Ren, Sean Garrett-Roe

Posted

Sep 23, 2019

10.26434/chemrxiv.9874694.v1

Chemical Engineering and Industrial Chemistry

Working Paper

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

Judit Canellas, Ana Soares, Bruce Jefferson

Posted

Sep 23, 2019

10.26434/chemrxiv.9874754.v1

Physical Chemistry

Working Paper

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

miles arthur white, Emily V. Carino, Julian Self, Kristin Persson, Brett Helms

Posted

Sep 23, 2019

10.26434/chemrxiv.9876473.v1

Physical Chemistry

Working Paper

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

Clinton Johnson, Anthony W. Parker, Paul M. Donaldson, Sean Garrett-Roe

Posted

Sep 23, 2019

10.26434/chemrxiv.9876524.v1

Chemical Engineering and Industrial Chemistry

Working Paper

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

Feihu Li, Jie Jin, Huashun Ji, Meng Yang

Posted

Sep 23, 2019

10.26434/chemrxiv.9876635.v1

Organic Chemistry

Working Paper

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

Francisco de Azambuja, Ming-Hsiu Yang, Alexander Bruecker, Paul Cheong, Ryan Altman

Posted

Sep 24, 2019

10.26434/chemrxiv.9863363.v1

Chemical Education

Working Paper

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

Yuji Mochizuki, Koji Okuwaki, Takumi Kato, Yuichiro Minato

Posted

Sep 24, 2019

10.26434/chemrxiv.9863810.v1

Theoretical and Computational Chemistry

Working Paper

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

Duy Phuoc Tran, Akio Kitao

Posted

Sep 24, 2019

10.26434/chemrxiv.9874379.v1

Inorganic Chemistry

Working Paper

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

Sarah Puhl, Torben Steenbock, Carmen Herrmann, Jürgen Heck

Posted

Sep 24, 2019

10.26434/chemrxiv.9878729.v1

Nanoscience

Working Paper

Metalloporphyrins into Mesoporous Photonic Crystals: Towards Nanostructured Sensing Devices

Rolando M. Caraballo, Diego Onna, Nicolás López Abdala, Galo J.A.A. Soler-Illia, Mariana Hamer

Posted

Sep 24, 2019

10.26434/chemrxiv.9878948.v1

Analytical Chemistry

Working Paper

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

Andrew Norris, Florian Busch, Michael Schupfner, Reinhard Sterner, Vicki Wysocki

Posted

Sep 24, 2019

10.26434/chemrxiv.9879899.v1

Catalysis

Working Paper

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

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

Posted

Sep 24, 2019

10.26434/chemrxiv.9879947.v1

Organic Chemistry

Working Paper

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

Xiaohuan Li, Tianran Zhai, Ping He, Zheng Wei, Zhang Wang

Posted

Sep 24, 2019

10.26434/chemrxiv.9882980.v1

Polymer Science

Working Paper

Controlled Release of Ibuprofen from Polymeric Nanoparticles

Sara Shehata, Christopher Serpell, Stefano Biagini

Posted

Sep 24, 2019

10.26434/chemrxiv.9884114.v1

Physical Chemistry

Working Paper

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

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

Posted

Sep 24, 2019

10.26434/chemrxiv.9887018.v1

Chemical Engineering and Industrial Chemistry

Working Paper

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

Daniela Blanco, Purnima Prasad, Kaylee Dunnigan, Miguel Modestino

Posted

Sep 24, 2019

10.26434/chemrxiv.9887846.v1

Biological and Medicinal Chemistry

Working Paper

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

Wei Zhang, Jonathan A Fine, Christopher Sculley, Jordon McGraw, Gaurav Chopra

Posted

Sep 24, 2019

10.26434/chemrxiv.9889994.v1

Polymer Science

Working Paper

Synthesis and Styrene Copolymerization of Novel Ring-Disubstituted Isopropyl Cyanoarylacrylates

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

Posted

Sep 24, 2019

10.26434/chemrxiv.9891161.v1

Catalysis

Working Paper

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

Mary E. Anderson, Thomas Cundari

Posted

Sep 24, 2019

10.26434/chemrxiv.9899576.v1

Physical Chemistry

Working Paper

Time Resolved Transient Circular Dichroism Spectroscopy Using Synchrotron Natural Polarisation

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

Posted

Sep 25, 2019

10.26434/chemrxiv.8427188.v2

Theoretical and Computational Chemistry

Working Paper

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

Junbo Lu, David Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakou, Roger Rousseau

Posted

Sep 26, 2019

10.26434/chemrxiv.8246498.v2

Biological and Medicinal Chemistry

Working Paper

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

Mark Majewski, Disha Gandhi, Trudy Holyst, Zhengli Wang, Irene Hernandez, Ricardo Rosas, Jr., Saravanan Subramaniam, Jieqing Zhu, Hartmut Weiler, Chris Dockendorff

Posted

Sep 26, 2019

10.26434/chemrxiv.9771014.v2

Analytical Chemistry

Working Paper

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

Gaurav Mahamuni, Jay Rutherford, Justin Davis, Eric Molnar, Jonathan D. Posner, Edmund Seto, Gregory V. Korshin, Igor V. Novosselov

Posted

Sep 26, 2019

10.26434/chemrxiv.9702242.v2

Inorganic Chemistry

Working Paper

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

Brandon Barnett, Surya Parker, Maria V. Paley, Miguel I. Gonzalez, Naomi Biggins, Julia Oktawiec, Jeffrey R. Long

Posted

Sep 26, 2019

10.26434/chemrxiv.9828281.v2

Polymer Science

Working Paper

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

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

Posted

Sep 26, 2019

10.26434/chemrxiv.6353402.v4

Organic Chemistry

Working Paper

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

Leonidas-Dimitrios Syntrivanis, Shani Levi, Alessandro Prescimone, Dan Thomas Major, Konrad Tiefenbacher

Posted

Sep 26, 2019

10.26434/chemrxiv.9891341.v1

Organic Chemistry

Working Paper

Catalytic, Enantioselective Syn-Diamination of Alkenes

Zhonglin Tao, Brad Gilbert, Scott Denmark

Posted

Sep 26, 2019

10.26434/chemrxiv.9894416.v1

Materials Science

Working Paper

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

Sebastian Lucas, Tim Leydecker, P. Samorì, Elena Mena Osteritz, Peter Baeuerle

Posted

Sep 26, 2019

10.26434/chemrxiv.9892067.v1

Organic Chemistry

Working Paper

Naphthyl-Fused Phosphepines: Luminescent Contorted Polycyclic P-Heterocycles

Thomas Delouche, Réka Mokrai, Thierry Roisnel, Denis Tondelier, Bernard Geffroy, László Nyulászi, Zoltán Benkő, Muriel Hissler, Pierre-Antoine Bouit

Posted

Sep 27, 2019

10.26434/chemrxiv.9892001.v1

Analytical Chemistry

Working Paper

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

Ye Yang, Suiyang Liao, Zhi Luo, Runzhang Qi, Niamh Mac Fhionnlaoich, Francesco Stellacci, Stefan Guldin

Posted

Sep 27, 2019

10.26434/chemrxiv.9891992.v1

Materials Science

Working Paper

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

Joshua Koenig, Audrey Laventure, Gregory Welch

Posted

Sep 27, 2019

10.26434/chemrxiv.9894104.v1

Inorganic Chemistry

Working Paper

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

marco valenti, yorick bleiji, loreta muscarella, mark aarts, Esther Alarcon

Posted

Sep 27, 2019

10.26434/chemrxiv.9892220.v1

Organic Chemistry

Working Paper

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

Ivan Chernyshov, Ivan Ananyev, Evgeny Pidko

Posted

Sep 27, 2019

10.26434/chemrxiv.9894143.v1

Theoretical and Computational Chemistry

Working Paper

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

Ryther Anderson, Achay Biong, Diego Gómez-Gualdrón

Posted

Sep 27, 2019

10.26434/chemrxiv.9894224.v1

Biological and Medicinal Chemistry

Working Paper

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

Victor Outlaw, Jennifer T. Lemke, Yun Zhu, Samuel H. Gellman, Matteo Porotto, Anne Moscona

Posted

Sep 27, 2019

10.26434/chemrxiv.9894290.v1

Analytical Chemistry

Working Paper

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

Isiuku Beniah Obinna, Christian Enyoh

Posted

Sep 27, 2019

10.26434/chemrxiv.9895628.v1

Materials Science

Working Paper

Impurity Conundrum of Organic Room Temperature Afterglow

Chengjian Chen, Zhenguo Chi, Kok Chan Chong, Andrei S. Batsanov, Zhan Yang, Zhu Mao, Zhiyong Yang, Bin Liu

Posted

Sep 27, 2019

10.26434/chemrxiv.9895724.v1

Inorganic Chemistry

Working Paper

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

Aidin Lak, Tamara Kahmann, Simon Jakob Schaper, Jaroslava Obel, Frank Ludwig, Peter Müller-Buschbaum, Jan Lipfert

Posted

Sep 27, 2019

10.26434/chemrxiv.9896087.v1

Inorganic Chemistry

Working Paper

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

Alex James, Jake Reynolds, Dan Reed, Peter Styring, Robert Dawson

Posted

Sep 27, 2019

10.26434/chemrxiv.9896873.v1

Theoretical and Computational Chemistry

Working Paper

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

Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Posted

Sep 27, 2019

10.26434/chemrxiv.9897692.v1

Organometallic Chemistry

Working Paper

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

Kerry-Ann Green, Jessica Hoover

Posted

Sep 27, 2019

10.26434/chemrxiv.9897818.v1

Organic Chemistry

Working Paper

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

Jun Zhang, Haoke Zhang, Junkai Liu, Jacky W. Y. Lam, Ben Zhong Tang

Posted

Sep 27, 2019

10.26434/chemrxiv.9899675.v1

Organic Chemistry

Working Paper

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

Joseph Derosa, Taeho Kang, Van Tran, Steven Wisniewski, Malkanthi Karunananda, Tanner Jankins, Kane Xu, Keary Engle

Posted

Sep 27, 2019

10.26434/chemrxiv.9900980.v1

Analytical Chemistry

Working Paper

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

Jennifer Ross, Thomas Lambert, Cecilia Piergentili, Didi He, Kevin J. Waldron, C. Logan Mackay, Jon Marles-Wright, David Clarke

Posted

Sep 27, 2019

10.26434/chemrxiv.9901346.v1

Theoretical and Computational Chemistry

Working Paper

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

Eli Kraisler, Axel Schild

Posted

Sep 27, 2019

10.26434/chemrxiv.9902582.v1

Catalysis

Working Paper

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

Ershuai Liu, Li Jiao, Jingkun Li, Thomas Stracensky, Lynne K. LaRochelle Richard, Qiang Sun, Sanjeev Mukerjee, Qingying Jia

Posted

Sep 27, 2019

10.26434/chemrxiv.9904781.v1

Polymer Science

Working Paper

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

Aaron Teator, Travis Varner, Paige Jacky, Karolina Sheyko, Frank Leibfarth

Posted

Sep 27, 2019

10.26434/chemrxiv.9904985.v1

Materials Science

Working Paper

Synthesis of Hydroxyethyl Tetrathiatriarylmethyl Radicals OX063 and OX071

Martin Poncelet, Justin L. Huffman, Valery V. Khramtsov, Ilirian Dhimitruka, Benoit Driesschaert

Posted

Sep 27, 2019

10.26434/chemrxiv.9905603.v1

Organic Chemistry

Working Paper

Fulgazepam: A Fulgimide-Based Potentiator of GABAA Receptors

Karin Rustler, Galyna Maleeva, Alexandre M. J. Gomila, Pau Gorostiza, Piotr Bregestovski, Burkhard Koenig

Posted

Sep 30, 2019

10.26434/chemrxiv.9906194.v1

Inorganic Chemistry

Working Paper

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

Mohammad Albayer, Nilan Withanage, Jason Dutton

Posted

Sep 30, 2019

10.26434/chemrxiv.9906548.v1

Analytical Chemistry

Working Paper

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

Ingo Strenge, Carsten Engelhard

Posted

Sep 30, 2019

10.26434/chemrxiv.9911627.v1

Catalysis

Working Paper

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

Rebecca Watson, Ashlee J. Davis, Jessica L. Gomez-Lopez, Daniel Nasrallah, Corinna Schindler

Posted

Sep 30, 2019

10.26434/chemrxiv.9911783.v1

Theoretical and Computational Chemistry

Working Paper

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

Sebastian Mai, Leticia Gonzalez

Posted

Sep 30, 2019

10.26434/chemrxiv.9913046.v1

Organometallic Chemistry

Working Paper

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

Anatolii Spesyvyi

Posted

Sep 30, 2019

10.26434/chemrxiv.9913094.v1

Organic Chemistry

Working Paper

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

Jean-François Ayme, Jean-Marie Lehn

Posted

Sep 30, 2019

10.26434/chemrxiv.9913976.v1

Physical Chemistry

Working Paper

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

D Mance, Aleix Comas-Vives, Christophe Copéret

Posted

Sep 30, 2019

10.26434/chemrxiv.9914120.v1

Organic Chemistry

Working Paper

Autocatalytic Models for the Origin of Biological Homochirality

Donna Blackmond

Posted

Sep 30, 2019

10.26434/chemrxiv.9916235.v1

Theoretical and Computational Chemistry

Working Paper

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

ganesh sivaraman, Nicholas Jackson, Benjamin Sanchez-Lengeling, Alvaro Vazquez-Mayagoitia, Alan Aspuru-Guzik, Venkatram Vishwanath, Juan de Pablo

Posted

Sep 30, 2019

10.26434/chemrxiv.9914378.v1

Materials Science

Working Paper

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

Timothée Stassin, Ivo Stassen, Nathalie Wauteraerts, Alexander John Cruz, Marianne Kräuter, Anna Maria Coclite, Dirk De Vos, Rob Ameloot

Posted

Sep 30, 2019

10.26434/chemrxiv.9916622.v1

Physical Chemistry

Working Paper

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

Zichen Wang, Huaxun Fan, Xiao Hu, John Khamo, Jiajie Diao, Kai Zhang, Taras Pogorelov

Posted

Sep 30, 2019

10.26434/chemrxiv.9847190.v2

Physical Chemistry

Working Paper

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

Cornelius Pieterse, Michiel B. De Kock, Wesley D. Robertson, Hans C. Eggers, R. J. Dwayne Miller

Posted

Sep 30, 2019

10.26434/chemrxiv.7982456.v2

Theoretical and Computational Chemistry

Working Paper

Materials with the CrVO4 Structure Type as Candidate Superprotonic Conductors

Pandu Wisesa, Chenyang Li, chuhong wang, Tim Mueller

Posted

Sep 30, 2019

10.26434/chemrxiv.9246971.v3

Archive September 2019

Counting the Number of Glutamate Molecules in Single Synaptic Vesicles

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

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

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

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

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

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

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

A Chemical Probe Targeting AAK1 and BMP2K

The Mechanism of Rhodium Catalyzed Allylic C–H Amination

Diffusion Enhanced Amide Bond Formation on Solid Support

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

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

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

An Epoxide Intermediate in Glycosidase Catalysis

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

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

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

Geometric Analysis of Shapes in Ion Mobility-Mass Spectrometry

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

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

Protein-Directed Crystalline 2D Fullerene Assemblies

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

Additive Manufacturing of Bovine Serum Albumin-Based Hydrogels and Bioplastics

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

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

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

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

DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency

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

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

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

DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2

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

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

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

OpenMolcas: From Source Code to Insight

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

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

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

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

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

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

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

Synthesis, Characterization and Reactivity of Chromium(VI) Alkylidenes

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

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

The B/Sb Diagonal Relationship: Hydrostibination

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

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

Instant and Persistent Hydrogen Production Using Nano High Entropy Catalyst

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

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

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

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

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

Sharing Data from Molecular Simulations

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

Iridium Catalyzed Deoxygenation of Epoxides with Carbon Monoxide

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

Towards Autonomous Machine Learning in Chemistry via Evolutionary Algorithms

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

Towards an Artificial Carbohydrates Supply on Earth

Investigations of Thermally-Controlled Mechanochemical Milling Reactions

An Organometallic Strategy for Assembling Atomically Precise Hybrid Nanomaterials

Two-Metal Ion Mechanism of DNA Cleavage in CRISPR-Cas9

Gold and Silver Dichroic Nanocomposite in the Quest for 3D Printing the Lycurgus Cup

Measuring and Modulating Substrate Confinement during Nitrogen-Atom Transfer in a Ru2-Based Metal-Organic Framework

Pyrazolium Phase Change Materials for Solar-Thermal and Wind Energy Storage

Dual Electrocatalysis Enables Enantioselective Hydrocyanation of Conjugated Alkenes

A Molecular Logic Gate Enables Super-Resolved Imaging of Intracellular Lipid Droplets

Red Room-Temperature Phosphorescent Diimides: Molecular Design and Application

Multi-Color Emission with Orthogonal Input Triggers from a Diarylethene Pyrene-OTHO Organogelator Cocktail

Fromage: A Library for the Study of Molecular Crystal Excited States at the Aggregate Scale

Accelerating the Discovery of Multilayer Nanostructures with Analytic Differentiation of the Transfer Matrix Equations

Global Aromaticity at the Nanoscale

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

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

Protein Dynamics from Accurate Low-Field Site-Specific Longitudinal and Transverse Relaxation