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Category: Catalysis
,
Working Paper
, Title:

Zn Doping Induced Band Gap Widening of Ag2O Nanoparticles

, Authors: Arup Kumar De, Sourav Majumdar, Shaili Pal, Sunil Kumar, Indrajit Sinha
Version undefined posted 02 December 2019
Posted
Dec 02, 2019
10.26434/chemrxiv.11105576.v1
 
Category: Materials Science
,
Working Paper
, Title:

Recoverable Microparticle-Supported Metal Nanocatalysts

, Authors: Arthur Bonfá Fernandes, Mariia V. Pavliuk, Cristina Paun, Alexandrina C. Carvalho, Cassiana S. Nomura, Erik Lewin, Rebecka Lindblad, Pedro H. C. Camargo, Jacinto Sa, Erick Leite Bastos
Version undefined posted 02 December 2019
Posted
Dec 02, 2019
10.26434/chemrxiv.11188709.v1
 
Category: Catalysis
,
Working Paper
, Title:

Radical C‒N Borylation of Aromatic Amines Enabled by a Pyrylium Reagent

, Authors: Yuanhong Ma, Yue Pang, jan niski, Markus Leutzsch, Josep Cornella
Version undefined posted 02 December 2019
Posted
Dec 02, 2019
10.26434/chemrxiv.11211245.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Sulfoquinovose and Sulfoquinovosyl Diacylglycerides, and a Fluorogenic Substrate for Sulfoquinovosidases

, Authors: Yunyang Zhang, Janice Mui, Thimali Arumaperuma, James P. Lingford, ETHAN GODDARD-BORGER, JONATHAN WHITE, Spencer Williams
Version undefined posted 02 December 2019
Posted
Dec 02, 2019
10.26434/chemrxiv.10566101.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Harnessing Chemical Energy for the Activation and Joining of Prebiotic Building Blocks

, Authors: Ziwei Liu, Long-Fei Wu, Jianfeng Xu, Claudia Bonfio, David Russell, John Sutherland
Version undefined posted 02 December 2019
Posted
Dec 02, 2019
10.26434/chemrxiv.11210867.v1
 
Category: Catalysis
,
Working Paper
, Title:

Regioselective synthesis of 4-fluoro-1,5-substituted-1,2,3-triazoles from synthetic surrogates of 1-fluoroalkynes

, Authors: Sampad Jana, Sweta Adhikari, Michael Cox, Sudeshna Roy
Version undefined posted 02 December 2019
Posted
Dec 02, 2019
10.26434/chemrxiv.9738656.v3
 
Category: Materials Science
,
Working Paper
, Title:

Hierarchical Porous Carbon Arising from MOF Encapsulated Bacteria and its Energy Storage Potential

, Authors: Shaobo Li, Xiaoshuang Zhou, Zhuo Chen, Fabian C. Herbert, Rangana Jayawickramage, Samitha D. Panangala, Michael A. Luzuriaga, Sampath B. Alahakoon, Shashini Mohottalalage, Xin Meng, Ling Fei, John P. Ferraris, Ron Smaldone, Jeremiah J. Gassensmith
Version undefined posted 02 December 2019
Posted
Dec 02, 2019
10.26434/chemrxiv.9730031.v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

8-Step Enantiodivergent Synthesis of (+)- and (-)-Lingzhiol

, Authors: Paul S. Riehl, Alistair D. Richardson, Tatsuhiro Sakamoto, Corinna Schindler
Version undefined posted 02 December 2019
Posted
Dec 02, 2019
10.26434/chemrxiv.10246961.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Thermal Spin Crossover in Fe(II) and Fe(III). Accurate Spin State Energetics at the Solid State

, Authors: Sergi Vela, Maria Fumanal, Jordi Cirera, Jordi Ribas
Version undefined posted 02 December 2019
Posted
Dec 02, 2019
10.26434/chemrxiv.11214386.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

, Authors: Daniel Davies, Christopher Savory, Jarvist Moore Frost, David Scanlon, Benjamin Morgan, Aron Walsh
Version undefined posted 03 December 2019
Posted
Dec 03, 2019
10.26434/chemrxiv.11214914.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

SN2-Type Glycosylation with Unprotected Pyranoses

, Authors: Hironori Takeuchi, Yusuke Fujimori, Hiromitsu Shibayama, Masaru Nagaishi, Yoshihiro Ueda, Tomoyuki Yoshimura, Takahiro Sasamori, Norihiro Tokitoh, Takumi Furuta, Takeo Kawabata
Version undefined posted 03 December 2019
Posted
Dec 03, 2019
10.26434/chemrxiv.11276384.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Intra- and Intermolecular Interception of a Photochemically Generated Terminal Uranium Nitride

, Authors: Munendra Yadav, Alejandro J. Metta-Magaña, Skye Fortier
Version undefined posted 03 December 2019
Posted
Dec 03, 2019
10.26434/chemrxiv.11247284.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Toward an Optical and Electrochemical Method for Marijuana Detection: A Simple Electrochemical Oxidation of Δ9-THC

, Authors: Evan Darzi, Neil Garg
Version undefined posted 03 December 2019
Posted
Dec 03, 2019
10.26434/chemrxiv.11259437.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Development of 96 Multiple Injection-GC-MS Technique and Its Application in Protein Engineering of Natural and Non-Natural Enzymatic Reactions

, Authors: Anja Knorrscheidt, Pascal Püllmann, Eugen Schell, Dominik Homann, Erik Freier, Martin Weissenborn
Version undefined posted 03 December 2019
Posted
Dec 03, 2019
10.26434/chemrxiv.10314239.v1
 
Category: Materials Science
,
Working Paper
, Title:

Aggregation-induced Radical and Room-Temperature Ferromagnets of Diketopyrrolopyrrole Derivatives

, Authors: Wenqiang Li, Weiya Zhu, Miao Zeng, Jiawen Zhou, Yuan Li
Version undefined posted 03 December 2019
Posted
Dec 03, 2019
10.26434/chemrxiv.11284007.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Tuning the Bonding of a μ-Mesityl Ligand on Dicopper(I) through a Proton-Responsive Expanded PNNP Pincer Ligand

, Authors: Errikos Kounalis, Martin Lutz, Daniël Broere
Version undefined posted 04 December 2019
Posted
Dec 04, 2019
10.26434/chemrxiv.11281643.v1
 
Category: Catalysis
,
Working Paper
, Title:

General Principles for Yield Optimization of Nucleoside Phosphorylase-Catalyzed Transglycosylations

, Authors: Felix Kaspar, Robert T. Giessmann, Katja Hellendahl, Peter Neubauer, Anke Kurreck, Matthias Gimpel
Version undefined posted 04 December 2019
Posted
Dec 04, 2019
10.26434/chemrxiv.11283296.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Limited Predictive Power of the Pauling Rules

, Authors: Janine George, David Waroquiers, Davide Di Stefano, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier
Version undefined posted 04 December 2019
Posted
Dec 04, 2019
10.26434/chemrxiv.9255446.v2
 
Category: Materials Science
,
Working Paper
, Title:

Mapping the Optoelectronic Property Space of Small Aromatic Molecules

, Authors: Liam Wilbraham, Denisa Smajli, isabelle Heath-Apostolopoulos, Martijn Zwijnenburg
Version undefined posted 04 December 2019
Posted
Dec 04, 2019
10.26434/chemrxiv.8950718.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

DFT Study of Unstrained Ketone C-C Bond Activation via Rhodium(I)-Catalyzed Suzuki-Miyaura Cross-Coupling Reactions

, Authors: Dengmengfei Xiao, Lili Zhao, Diego Andrada
Version undefined posted 04 December 2019
Posted
Dec 04, 2019
10.26434/chemrxiv.11288573.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study

, Authors: Marc Riera, Eric Yeh, Paesani Lab
Version undefined posted 06 December 2019
Posted
Dec 06, 2019
10.26434/chemrxiv.11288465.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Potential for Release of Pulmonary Toxic Ketene from Vaping Pyrolysis of Vitamin E Acetate

, Authors: Dan Wu, Donal O'Shea
Version undefined posted 06 December 2019
Posted
Dec 06, 2019
10.26434/chemrxiv.10058168.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electrochemical Synthesis of 3a-Bromofuranoindolines and 3a-Bromopyrroloindolines Mediated by MgBr2

, Authors: Ju Wu, Hussein Abou Hamdan, Régis Guillot, Cyrille Kouklovsky, Guillaume Vincent
Version undefined posted 06 December 2019
Posted
Dec 06, 2019
10.26434/chemrxiv.8091185.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iron(III)-Mediated Oxy-Sulfonylation of Enamides with Sodium and Lithium Sulfinates

, Authors: Philipp Kramer, Miro Halaczkiewicz, Yu Sun, Harald Kelm, Georg Manolikakes
Version undefined posted 06 December 2019
Posted
Dec 06, 2019
10.26434/chemrxiv.11294543.v1
 
Category: Materials Science
,
Working Paper
, Title:

A Single-Component Photorheological Fluid with Light-Responsive Viscosity

, Authors: Elaine A. Kelly, Niamh Willis-Fox, Judith E. Houston, Camille Blayo, Giorgio Divitini, Nathan Cowieson, Ronan Daly, Rachel Evans
Version undefined posted 06 December 2019
Posted
Dec 06, 2019
10.26434/chemrxiv.11294780.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Interfacial Charge Transfer Processes in 2D and 3D Semiconducting Hybrid Perovskites: Azobenzene as Photoswitchable Ligand

, Authors: Nicole Fillafer, Tobias Seewald, Lukas Schmidt-Mende, Sebastian Polarz
Version undefined posted 06 December 2019
Posted
Dec 06, 2019
10.26434/chemrxiv.11295029.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

, Authors: Javad Noroozi, William Smith
Version undefined posted 06 December 2019
Posted
Dec 06, 2019
10.26434/chemrxiv.11215025.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Nickel(II)-Methyl Complexes Adopting Idealized Seesaw Geometries

, Authors: Ethan A. Hill, Norman Zhao, Alexander S. Filatov, John Anderson
Version undefined posted 06 December 2019
Posted
Dec 06, 2019
10.26434/chemrxiv.11288675.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Quest to Uncover the Nature of Benzonitrile Anion

, Authors: Sahil Gulania, Thomas-C. Jagau, Andrei Sanov, Anna I. Krylov
Version undefined posted 06 December 2019
Posted
Dec 06, 2019
10.26434/chemrxiv.11295830.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate Prediction of the S1 Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations

, Authors: Aseem Rajan Kshirsagar, Gabriele D'Avino, Xavier Blase, Jing Li, Roberta Poloni
Version undefined posted 09 December 2019
Posted
Dec 09, 2019
10.26434/chemrxiv.11297615.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Populating Chemical Space with Peptides using a Genetic Algorithm

, Authors: Alice Capecchi, Alain Zhang, Jean-Louis Reymond
Version undefined posted 09 December 2019
Posted
Dec 09, 2019
10.26434/chemrxiv.10247567.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A General Convergent Strategy for the Synthesis of Tetrasubstituted Furan Fatty Acids (FuFAs)

, Authors: Yamin Wang, Gareth Pritchard, Marc Kimber
Version undefined posted 09 December 2019
Posted
Dec 09, 2019
10.26434/chemrxiv.11298398.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Plasma Etching for Fabricating Microfluidic Devices with Patterned Monolayers

, Authors: Stan B. J. Willems, Jaccoline Zegers, Anton Bunschoten, R. Martijn Wagterveld, Fijs W. B. van Leeuwen, Aldrik Velders, Vittorio Saggiomo
Version undefined posted 09 December 2019
Posted
Dec 09, 2019
10.26434/chemrxiv.8792342.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid Quantification of Prion Proteins

, Authors: Matthew Healey, Muttuswamy Sivakumaran, Mark Platt
Version undefined posted 09 December 2019
Posted
Dec 09, 2019
10.26434/chemrxiv.11299097.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Experimental Determination of Octanol-Water Partition Coefficients of Selected Natural Toxins

, Authors: Carina Schoensee, Thomas Bucheli
Version undefined posted 09 December 2019
Posted
Dec 09, 2019
10.26434/chemrxiv.11298896.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

N–H Chirality in Folded Peptide LK7β is Governed by the Cα–H Chirality

, Authors: Xiaohua Hu, Li Fu, jian hou, yuening zhang, Zhen Zhang, Hongfei Wang
Version undefined posted 09 December 2019
Posted
Dec 09, 2019
10.26434/chemrxiv.11086460.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Augmentation of the Life Time of Cyclo[18]carbon Accustomed with Carbon Nanotube and Zeolite

, Authors: Wahida Rahaman, Arijit Bag
Version undefined posted 09 December 2019
Posted
Dec 09, 2019
10.26434/chemrxiv.11110562.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Shedding Light on the Effect of Fish Oil Supplementation on Dark Adaptation Capabilities

, Authors: Beth McMurchie, Roberto King, Martin Lindley, Jim Reynolds, George Torrens, Paul Kelly
Version undefined posted 10 December 2019
Posted
Dec 10, 2019
10.26434/chemrxiv.11302613.v1
 
Category: Materials Science
,
Working Paper
, Title:

Luminescent Two-Way Reversible Shape Memory Polymers Based on Hydroxyl-yne Click Polymerization Reaction

, Authors: Kaojin Wang, Han Si, Qing Wan, Anjun Qin, Ben Zhong Tang
Version undefined posted 10 December 2019
Posted
Dec 10, 2019
10.26434/chemrxiv.11301572.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Exogenous Directing Group Free, Ligand-Enabled gamma-C(sp3)–H Arylation of Free Primary Aliphatic Amines and α-Amino Esters

, Authors: Yongzheng Ding, Shuai Fan, Xiaoxi Chen, yuzhen gao, Gang Li
Version undefined posted 10 December 2019
Posted
Dec 10, 2019
10.26434/chemrxiv.11301017.v1
 
Category: Catalysis
,
Working Paper
, Title:

Aggregation-Induced Improvement of Catalytic Activity of Metalfullerene-Based Surfactants Used in Water Splitting Reaction

, Authors: Marius Kunkel, Stefan Bitter, Frank Sailer, Rainer F. Winter, Sebastian Polarz
Version undefined posted 10 December 2019
Posted
Dec 10, 2019
10.26434/chemrxiv.11301725.v1
 
Category: Catalysis
,
Working Paper
, Title:

Selective Activation of Methane C-H Bond in the Presence of Methanol

, Authors: Yongjie Xi, Andreas Heyden
Version undefined posted 10 December 2019
Posted
Dec 10, 2019
10.26434/chemrxiv.11301890.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A General Protocol for the Accurate Predictions of Molecular 13C/1H NMR Chemical Shifts via Machine Learning

, Authors: Peng Gao, Jun Zhang, Qian Peng, Vassiliki-Alexandra Glezakou
Version undefined posted 10 December 2019
Posted
Dec 10, 2019
10.26434/chemrxiv.11302295.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On Protein Preferential Solvation in Water:Glycerol Mixtures

, Authors: Nicolas Cheron, Margaux Naepels, Eva Pluharova, Damien Laage
Version undefined posted 10 December 2019
Posted
Dec 10, 2019
10.26434/chemrxiv.11302397.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

, Authors: Yashaswi Pathak, Siddhartha Laghuvarapu, Sarvesh Mehta, U. Deva Priyakumar
Version undefined posted 10 December 2019
Posted
Dec 10, 2019
10.26434/chemrxiv.10282346.v2
 
Category: Polymer Science
,
Working Paper
, Title:

Caryophyllene as a Precursor of Cross-Linked Materials

, Authors: Anderson Medeiros, Cédric Le Coz, Etienne Grau
Version undefined posted 10 December 2019
Posted
Dec 10, 2019
10.26434/chemrxiv.11302556.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Flavin-Dependent Monooxygenases NotI and NotI′ Mediate Spiro-Oxindole Formation in Biosynthesis of the Notoamides

, Authors: Amy E. Fraley, Hong T. Tran, Ashootosh Tripathi, Sean A. Newmister, Samantha P. Kelly, Hikaru Kato, Sachiko Tsukamoto, Shengying Li, Robert M. Williams, David H. Sherman
Version undefined posted 11 December 2019
Posted
Dec 11, 2019
10.26434/chemrxiv.11302604.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Fingerprinting Redox Heterogeneity in Electrodes during Extreme Fast Charging

, Authors: Aashutosh Mistry, Francois L. E. Usseglio-Viretta, Andrew Colclasure, Kandler Smith, Partha P. Mukherjee
Version undefined posted 11 December 2019
Posted
Dec 11, 2019
10.26434/chemrxiv.11302865.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

S(IV)–Mediated Unsymmetrical Heterocycle Cross-Couplings

, Authors: Min Zhou, Jet Tsien, Tian Qin
Version undefined posted 11 December 2019
Posted
Dec 11, 2019
10.26434/chemrxiv.11307710.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

, Authors: Alberto Fabrizio, Riccardo Petraglia, Clemence Corminboeuf
Version undefined posted 11 December 2019
Posted
Dec 11, 2019
10.26434/chemrxiv.11309480.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-Selective [2+2+n] Cycloadditions for Rapid, Scalable Access to Alkynylated Polycyclic Aromatic Hydrocarbons

, Authors: Gavin R. Kiel, Harrison Bergman, T. Don Tilley
Version undefined posted 11 December 2019
Posted
Dec 11, 2019
10.26434/chemrxiv.11309390.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Protein-Modification of Lysine with 2-(2-Styrylcyclopropyl)ethanal

, Authors: Caroline Apel, Marc-André Kasper, Christian E. Stieger, Christian P. R. Hackenberger, Mathias Christmann
Version undefined posted 11 December 2019
Posted
Dec 11, 2019
10.26434/chemrxiv.10269653.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Could Quantum Mechanical Properties be Reflected on Classical Molecular Dynamics? the Case of Halogenated Organic Compounds of Biological Interest

, Authors: Lucas dos Santos Azevedo Azevedo, Ingrid G. Prandi, Teodorico Ramalho
Version undefined posted 11 December 2019
Posted
Dec 11, 2019
10.26434/chemrxiv.11309642.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

New L-proline uptake inhibitors with anti-Trypanosoma cruzi activity

, Authors: Lucia Fargnoli, Esteban A. Panozzo-Zénere, Lucas Pagura, María Julia Barisón, Julia A. Cricco, Ariel Mariano Silber, Guillermo Labadie
Version undefined posted 11 December 2019
Posted
Dec 11, 2019
10.26434/chemrxiv.7564991.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Primary Evaluation of Potential Small Molecule Inhibitors of the Astacin Metalloproteinase Ovastacin, A Novel Drug Target in Female Infertility Treatment

, Authors: Hagen Körschgen, Christian Jäger, Kathrin Tan, Mirko Buchholz, Walter Stöcker, Daniel Ramsbeck
Version undefined posted 11 December 2019
Posted
Dec 11, 2019
10.26434/chemrxiv.11306867.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Characterization of Glycosyl Dioxolenium Ions and Their Role in Glycosylation Reactions

, Authors: Thomas Hansen, Hidde Elferink, Jacob M.A. van Hengst, Kas Houthuijs, Wouter A. Remmerswaal, Alexandra Kromm, Giel Berden, Stefan van der Vorm, Anouk Rijs, Herman S. Overkleeft, Dmitri Filippov, Floris P. J. T. Rutjes, Gijsbert van der Marel, Jonathan Martens, Jos Oomens, Jeroen D. C. Codée, Thomas Boltje
Version undefined posted 11 December 2019
Posted
Dec 11, 2019
10.26434/chemrxiv.11310293.v1
 
Category: Materials Science
,
Working Paper
, Title:

Mechanism of the HF Pulse in the Thermal Atomic Layer Etch of HfO2 and ZrO2: A First Principles Study

, Authors: Rita Mullins, Suresh Natarajan, Simon D. Elliott, Michael Nolan
Version undefined posted 12 December 2019
Posted
Dec 12, 2019
10.26434/chemrxiv.11310860.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Expanding the Natural Products Heterologous Expression Repertoire in the Model Cyanobacterium Anabaena sp. Strain PCC 7120: Production of Pendolmycin and Teleocidin B-4

, Authors: Patrick Videau, Kaitlyn Wells, Arun Singh, Jessie Eiting, Philip Proteau, Benjamin Philmus
Version undefined posted 12 December 2019
Posted
Dec 12, 2019
10.26434/chemrxiv.11316098.v1
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of Tetrasubstituted Allenes via Palladium-Catalyzed Cross-Coupling of Vinyl Bromides with Diazo Compounds

, Authors: Ge Zhang, Ze-Jian Xue, Fang Zhang, Shu-Sheng Zhang, Meng-Yao Li, Bin-Bin Zhu, Chen-Guo Feng, Guo-Qiang Lin
Version undefined posted 12 December 2019
Posted
Dec 12, 2019
10.26434/chemrxiv.11316842.v1
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of Conjugated Triynes via Alkyne Metathesis

, Authors: Idriss Curbet, Sophie Colombel-Rouen, Romane Manguin, Anthony Clermont, Alexandre Quelhas, Daniel S. Müller, Thierry Roisnel, Olivier BASLE, Yann Trolez, Marc MAUDUIT
Version undefined posted 12 December 2019
Posted
Dec 12, 2019
10.26434/chemrxiv.8342534.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties

, Authors: Matthias Loipersberger, Yuezhi Mao, Martin Head-Gordon
Version undefined posted 12 December 2019
Posted
Dec 12, 2019
10.26434/chemrxiv.11317808.v1
 
Category: Materials Science
,
Working Paper
, Title:

SilverSil: A New Class of Antibacterial Materials of Broad Scope

, Authors: Keren Trabelsi, Rosaria Ciriminna, Yael Albo, Mario Pagliaro
Version undefined posted 12 December 2019
Posted
Dec 12, 2019
10.26434/chemrxiv.11316455.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An EPR Strategy for Bio-responsive Fluorescence Guided Surgery with Simulation of the Benefit for Imaging

, Authors: Harrison C. Daly, Emer Conroy, Mihai Todor, Dan Wu, William M Gallagher, Donal O'Shea
Version undefined posted 12 December 2019
Posted
Dec 12, 2019
10.26434/chemrxiv.11316227.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereospecific Synthesis of Multi-Aryl Substituted Olefins and 1,3-Dienes via 1,4-Palladium Migration/Suzuki Coupling Sequence

, Authors: Meng-Yao Li, Pengbo Han, Tian-Jiao Hu, Qian Zhao, Dong Wei, Anjun Qin, Chen-Guo Feng, Ben Zhong Tang, Guo-Qiang Lin
Version undefined posted 12 December 2019
Posted
Dec 12, 2019
10.26434/chemrxiv.11317340.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Schrodinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space

, Authors: James Stevenson, Leif D. Jacobson, Yutong Zhao, Chuanjie Wu, Jon Maple, Karl Leswing, Edward Harder, Robert Abel
Version undefined posted 12 December 2019
Posted
Dec 12, 2019
10.26434/chemrxiv.11319860.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Modular and Diastereoselective 5+1 Cyclization Approach to N-(Hetero)Aryl Piperidines

, Authors: Matthew Larsen, Elisabeth Hennessy, Madeleine Deem, Yu-hong Lam, Josep Saurí, Aaron Sather
Version undefined posted 12 December 2019
Posted
Dec 12, 2019
10.26434/chemrxiv.11317901.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Patterning Polyelectrolyte Complexes with Alternating Monomer Sequence Distributions

, Authors: Abraham Herzog-Arbeitman, Jeffrey Ting, Siqi Meng, Hao Wu, Matthew Tirrell
Version undefined posted 12 December 2019
Posted
Dec 12, 2019
10.26434/chemrxiv.11320439.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Charge Reduction of Membrane Proteins in Native Mass Spectrometry Using Alkali Metal Acetate Salts

, Authors: John T. Petroff II, Ailing Tong, Lawrence Chen, GregoryT. DeKoster, Farha Khan, Jeff Abramson, Carl Frieden, Wayland Cheng
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11320460.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Scalable Synthesis of Functionalized Ferrocenyl Azides and Amines Enabled by Flow Chemistry

, Authors: Merlin Kleoff, Johannes Schwan, Lisa Boeser, Bence Hartmayer, Mathias Christmann, Biprajit Sarkar, Philipp Heretsch
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11321975.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Computational Discovery of Molecular C60 Encapsulants with an Evolutionary Algorithm

, Authors: Marcin Miklitz, Lukas Turcani, Rebecca L. Greenaway, Kim Jelfs
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.9757862.v2
 
Category: Materials Science
,
Working Paper
, Title:

Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors

, Authors: Micaela Matta, Alessandro Pezzella, Alessandro Troisi
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11323016.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

, Authors: Tobias G. Bergmann, Michael O. Welzel, Christoph R. Jacob
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.9958157.v2
 
Category: Organic Chemistry
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Visible-Light-Driven Reductive Carboarylation of Styrenes with CO2 and Aryl Halides

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Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11323742.v1
 
Category: Inorganic Chemistry
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Selective Metathesis Synthesis of MgCr2S4 by Control of Thermodynamic Driving Forces

, Authors: akira miura, Hiroaki Ito, Christopher Bartel, Wenhao Sun, Nataly Carolina Rosero-Navarro, Kiyoharu Tadanaga, Hiroko Nakata, Kazuhiko Maeda, Gerbrand Ceder
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11324504.v1
 
Category: Polymer Science
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Version undefined posted 13 December 2019
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Dec 13, 2019
10.26434/chemrxiv.11328173.v1
 
Category: Theoretical and Computational Chemistry
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Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States

, Authors: Katherine J. Oosterbaan, Alec F. White, Diptarka Hait, Martin Head-Gordon
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11328347.v1
 
Category: Catalysis
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A Tetranuclear Cobalt (II) Phosphate Possessing a D4R Core: An Efficient Water Oxidation Catalyst

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Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11330561.v1
 
Category: Inorganic Chemistry
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Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11328242.v1
 
Category: Organic Chemistry
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Efficient CO2 Sequestration by a Solid-Gas Reaction Enabled by Mechanochemistry: The Case of L-Lysine

, Authors: Abdal-Azim Al-Terkawi, Frédéric Lamaty, Thomas-Xavier Métro
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11336087.v1
 
Category: Earth, Space, and Environmental Chemistry
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Biodegradation of Polystyrene by Pseudomonas sp. Isolated from the Gut of Superworms

, Authors: Hong Rae Kim, Hyun Min Lee, Eunbeen Jeon, Hee Cheol Yu, Sukkyoo Lee, Jiaojie Li, Dae-Hwan Kim
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11295296.v1
 
Category: Organic Chemistry
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Toward Thermodynamically Stable Triplet Carbenes

, Authors: Yumiao Ma
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11336993.v1
 
Category: Organic Chemistry
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Synthesis, Characterization and Unusual Near-Infrared Luminescence of 1,1,4,4-Tetracyanobutadienes

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Version undefined posted 13 December 2019
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Dec 13, 2019
10.26434/chemrxiv.11336612.v1
 
Category: Energy
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Computational Investigation of Chalcogenide Spinel Conductors for All-Solid-State Mg Batteries

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Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11337065.v1
 
Category: Organic Chemistry
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Highly Diastereoselective Functionalization of Piperidines by Photoredox Catalyzed C–H Arylation and Epimerization

, Authors: Morgan Walker, Brian Koronkiewicz, Shuming Chen, Kendall N Houk, James Mayer, Jonathan Ellman
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11336642.v1
 
Category: Organic Chemistry
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Deoxyfluorination Using CuF2

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Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.10541075.v1
 
Category: Organic Chemistry
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Structure–property Effects in the Generation of Transient Aqueous Benzoic Acid Anhydrides by Carbodiimide Fuels

, Authors: Lasith Kariyawasam, Julie Kron, Run Jiang, André Sommer, Scott Hartley
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Posted
Dec 13, 2019
10.26434/chemrxiv.9941627.v3
 
Category: Physical Chemistry
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Efficient Charge Generation Via Hole Transfer in Dilute Organic Donor-Fullerene Blends

, Authors: Yin Song, Alexander Schubert, Xiao Liu, Srijana Bhandari, Stephen R. Forrest, Barry D. Dunietz, Eitan Geva, Jennifer P. Ogilvie
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11328542.v1
 
Category: Theoretical and Computational Chemistry
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Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential

, Authors: Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11337287.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Molten Salt Electrometallurgy

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Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11338457.v1
 
Category: Organic Chemistry
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Mechanochemical Synthesis of Elusive Fluorinated Polyacetylene

, Authors: Benjamin R. Boswell, Carl M. F. Mansson, Jordan M Cox, Zexin Jin, Joseph A. H. Romaniuk, Kurt P. Lindquist, Lynette Cegelski, Yan Xia, Steven Lopez, Noah Z. Burns
Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11338712.v1
 
Category: Catalysis
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Electrolyte Competition Controls Surface Binding of CO Intermediates to CO2 Reduction Catalysts

, Authors: Anna Wuttig, Jaeyune Ryu, Yogesh Surendranath
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Posted
Dec 13, 2019
10.26434/chemrxiv.7929038.v2
 
Category: Nanoscience
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Ligand-Mediated Phase Control in Colloidal AgInSe2 Nanocrystals

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Version undefined posted 13 December 2019
Posted
Dec 13, 2019
10.26434/chemrxiv.11339063.v1
 
Category: Catalysis
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Pt-Pd Nanoalloy for the Unprecedented Activation of Carbon-Fluorine Bond at Low Temperature

, Authors: Raghu Nath Dhital, keigo nomura, Yoshinori Sato, Setsiri Haesuwannakij, Masahiro Ehara, Hidehiro Sakurai
Version undefined posted 16 December 2019
Posted
Dec 16, 2019
10.26434/chemrxiv.11145098.v2
 
Category: Energy
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Aqueous Symmetrical Redox Flow Batteries Based Upon a pH-Responsive Cobalt Complex

, Authors: Hao Wang, Sayed Youssef Sayed, Yuqiao Zhou, Brian Olsen, Erik J. Luber, Jillian Buriak
Version undefined posted 16 December 2019
Posted
Dec 16, 2019
10.26434/chemrxiv.11340137.v1
 
Category: Inorganic Chemistry
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Unveiling Pseudocapacitive Charge Storage Behavior in FeWO4 Electrode Material by Operando X-ray Absorption Spectroscopy

, Authors: Nicolas Goubard-Bretesché, Olivier Crosnier, Camille Douard, Antonella Iadecola, Richard Retoux, Christophe Payen, Marie-Liesse Doublet, Kazuaki Kisu, Etsuro Iwama, Katsuhiko Naoi, Frédéric Favier, Thierry Brousse
Version undefined posted 16 December 2019
Posted
Dec 16, 2019
10.26434/chemrxiv.11340026.v1
 
Category: Energy
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Full Energy Range Resonant Inelastic X-Ray Scattering of O2 and CO2: Direct Comparison with Oxygen Redox State in Batteries

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Version undefined posted 16 December 2019
Posted
Dec 16, 2019
10.26434/chemrxiv.11340170.v1
 
Category: Physical Chemistry
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Working Paper
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Precharging Photon Upconversion: Interfacial Interactions in Solution-Processed Perovskite Upconversion Devices

, Authors: Sarah Wieghold, Lea Nienhaus
Version undefined posted 16 December 2019
Posted
Dec 16, 2019
10.26434/chemrxiv.11320373.v1
 
Category: Materials Science
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Benchmarking the Acceleration of Materials Discovery by Sequential Learning

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Version undefined posted 16 December 2019
Posted
Dec 16, 2019
10.26434/chemrxiv.11303606.v1
 
Category: Physical Chemistry
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Mechanisms of Two-Electron and Four-Electron Electrochemical Oxygen Reduction Reactions at Nitrogen-Doped Reduced Graphene Oxide

, Authors: Hyo Won Kim, Vanessa Jane Bukas, Hun Park, Sojung Park, Kyle M. Diederichsen, Jinkyu Lim, Young Hoon Cho, Juyoung Kim, Wooyul Kim, Tae Hee Han, Johannes Voss, Alan C. Luntz, Bryan D. McCloskey
Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.8148623.v2
 
Category: Analytical Chemistry
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Tracing Dynamic Nuclear Polarization Pathways Using Transition Metal - Nuclear Spin Rulers

, Authors: Sheetal Kumar Jain, Chung-Jui Yu, Blake Wilson, Tarnuma Tabassum, Danna E. Freedman, Songi Han
Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.11340752.v1
 
Category: Nanoscience
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The Aggregation of Striped Nanoparticles in Mixed Phospholipid Bilayers

, Authors: Sang Noh, Anthony Nash, Rebecca Notman
Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.9438611.v2
 
Category: Catalysis
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Direct Access to (±)-10-Desbromoarborescidine A from Tryptamine and Pentan-1,5-diol

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Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.11341379.v1
 
Category: Inorganic Chemistry
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Nitrite-Phenol-NO Crosstalk: Phenol Oxidation and NO Generation from Nitrite at Copper(II) Sites

, Authors: Zeinab Sakhaei, Subrata Kundu, Jeffery A. Bertke, Timothy H. Warren
Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.11341544.v1
 
Category: Catalysis
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Double-Atom Catalysts Provide a Molecular Platform for Oxygen Evolution

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Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.11341961.v1
 
Category: Catalysis
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Ru-Catalyzed Carbonylative Murai Reaction: Directed C3-Acylation of Biomass-Derived 2-Formyl Heteroaromatics

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Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.11342096.v1
 
Category: Catalysis
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Synthesis of 1,2-Dihydroquinolines via Hydrazine-Catalysed Ring-Closing Carbonyl-Olefin Metathesis

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Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.11342477.v1
 
Category: Organic Chemistry
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Water-Compatible Cycloadditions of Oligonucleotide-Conjugated Strained Allenes for DNA-Encoded Library Synthesis

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Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.11342471.v1
 
Category: Inorganic Chemistry
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Hydrolysis of Scandium Alkyl Derivatives Supported by a Pentadentate Diborate Ligand: Interconversion of Hydroxo and Oxo Complexes

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Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.11345042.v1
 
Category: Inorganic Chemistry
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Rationally Designed Long-Wavelength Absorbing Ru(II) Polypyridyl Complexes as Photosensitizers for Photodynamic Therapy

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Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.11336669.v1
 
Category: Theoretical and Computational Chemistry
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Ultrafast Formation of the Charge-Transfer State of Prodan Reveals Unique Aspects of the Chromophore Environment

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Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.11347040.v1
 
Category: Inorganic Chemistry
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ChemEnv : A Fast and Robust Coordination Environment Identification Tool

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Version undefined posted 17 December 2019
Posted
Dec 17, 2019
10.26434/chemrxiv.11294480.v1
 
Category: Energy
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CO2 Solubility in Organophosphate Physical Solvents Wherein Alkyl Groups Are Replaced with Poly(Ethylene Glycol) Groups

, Authors: Robert Thompson, Jeffrey T. Culp, Surya Prakash Tiwari, Wei Shi, Nicholas Siefert, David P. Hopkinson
Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11348051.v1
 
Category: Theoretical and Computational Chemistry
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What Do We Learn from the Classical Turning Surface of the Kohn-Sham Potential as Electron Number Is Varied Continuously?

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.9917948.v2
 
Category: Materials Science
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Chemical Vapor Deposition of Metallic Films Using Plasma Electrons as Reducing Agents

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.10026701.v2
 
Category: Chemical Engineering and Industrial Chemistry
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Simultaneous Concentration of Dissolved Solids and Recovery of Clean Water from Acid Mine Drainage Employing Membrane Distillation

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11347055.v1
 
Category: Nanoscience
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Internal Atomic-Scale Structure Determination and Band Alignment of II-VI Quantum Dot Heterostructures

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11349713.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Improving the Stability of Wastewater Derived Microalgae Carbon Materials: Products Characterization, and Kinetic Modelling

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11301896.v2
 
Category: Materials Science
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Magnetically Responsive Horseradish peroxidase@ZIF-8 for Biocatalysts

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11302478.v1
 
Category: Biological and Medicinal Chemistry
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Light-Activatable, 2,5-Disubstituted Tetrazoles for the Proteome-Wide Profiling of Aspartates and Glutamates in Living Bacteria

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11352101.v1
 
Category: Organic Chemistry
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Dual-Function, Light Switchable Cobalt Catalysis via Active Site Metamorphosis

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11353106.v1
 
Category: Materials Science
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Effect of Environmental Humidity on the Ionic Transport of Poly(ethylene Oxide) Thin Films by Local Dielectric Spectroscopy

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Posted
Dec 18, 2019
10.26434/chemrxiv.10304258.v2
 
Category: Biological and Medicinal Chemistry
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Dithiasuccinoyl-Caged Amines Enables COS/H2S Release Lacking Electrophilic Byproducts

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11356703.v1
 
Category: Physical Chemistry
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Working Paper
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Direct 17O-Isotopic Labeling of Oxides Using Mechanochemistry

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11354216.v1
 
Category: Analytical Chemistry
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Single-Step Modified Electrodes for Vitamin C Monitoring in Sweat

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11357726.v1
 
Category: Organic Chemistry
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Carbonyl Sulfide-Mediated Synthesis of Peptides with Amino Acid Ionic Liquids

, Authors: Ming Chen, Xihan Yu
Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11358596.v1
 
Category: Catalysis
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Molecular Crowding and a Minimal Footprint at a Gold Nanoparticle Support Stabilize Glucose Oxidase and Boost its Activity

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11359316.v1
 
Category: Organic Chemistry
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Working Paper
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Five‐Step Synthesis of Yaequinolones J1 and J2

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.11359553.v1
 
Category: Organic Chemistry
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Organic Cage Dumbbells

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Version undefined posted 18 December 2019
Posted
Dec 18, 2019
10.26434/chemrxiv.10107074.v2
 
Category: Materials Science
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Tuning the Magnetic Vortex State in Magnetite Nanodiscs for Remote Control of Biological Signalling

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Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.10299506.v3
 
Category: Theoretical and Computational Chemistry
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D3R Grand Challenge 4: Blind Prediction of Protein-Ligand Poses, Affinity Rankings, and Relative Binding Free Energies

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Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.11363006.v1
 
Category: Materials Science
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Enhancing the Freeze-Thaw Durability of Concrete Through Ice Recrystallization Inhibition by Poly(vinyl Alcohol)

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Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.11363843.v1
 
Category: Earth, Space, and Environmental Chemistry
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Stabilisation of Aragonite: The Role of Mg2+ and Other Impurity Ions

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Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.11364857.v1
 
Category: Organic Chemistry
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Working Paper
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Multi-Stage Redox Systems Based on Dicationic P-Containing Polycyclic Aromatic Hydrocarbons

, Authors: Thomas Delouche, Antoine Vacher, Elsa Caytan, Thierry Roisnel, Boris Le Guennic, Denis Jacquemin, Muriel Hissler, Pierre-Antoine Bouit
Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.11364935.v1
 
Category: Materials Science
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Working Paper
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Investigation of Au SAMs Photoclick Derivatization by PM-IRRAS

, Authors: Mark Workentin, François Lagugné-Labarthet, Sidney Legge
Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.11347976.v1
 
Category: Theoretical and Computational Chemistry
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Building Attention and Edge Convolution Neural Networks for Bioactivity and Physical-Chemical Property Prediction

, Authors: Michael Withnall, Edvard Lindelöf, Ola Engkvist, Hongming Chen
Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.9873599.v2
 
Category: Theoretical and Computational Chemistry
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Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

, Authors: Jan Řezáč
Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.11365040.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Thermodynamic and Kinetic Parameters for Calcite Nucleation on Peptoid and Model Scaffolds - a Step Toward Nacre Mimicry.

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Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.11365025.v1
 
Category: Biological and Medicinal Chemistry
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Covalent and Non-Covalent Strategies for the Immobilization of Tobacco Etch Virus (TEV) Protease on Superparamagnetic Nanoparticles

, Authors: Jessica L. Norris, Tulsi Patel, Anvesh K. R. Dasari, Thomas A. Cope, Kwang Hun Lim, Robert Hughes
Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.11365616.v1
 
Category: Biological and Medicinal Chemistry
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Spotting Differences in Molecular Dynamic Simulations of Influenza A M2 Protein-Ligand Complexes by Varying M2 construct, Lipid Bilayer and Force Field

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Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.11365943.v1
 
Category: Materials Science
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Working Paper
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Seeding the Self-Assembly of DNA Origamis at Surfaces

, Authors: Huan Cao, Gary R. Abel, Qufei Gu, Gloria-Alexandra V. Gueorguieva, Yehan Zhang, Warren A. Nanney, Eric Provencio, Tao Ye
Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.11307779.v1
 
Category: Biological and Medicinal Chemistry
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Membrane-Tethered Mucin-like Polypeptides Sterically Inhibit Binding and Slow Fusion Kinetics of Influenza A Virus

, Authors: Corleone Delaveris, Elizabeth Webster, Steven Banik, Steven Boxer, Carolyn Bertozzi
Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.11312567.v1
 
Category: Inorganic Chemistry
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Aza-BODIPY Platform: Towards an Efficient Water-Soluble Bimodal Imaging Probe for MRI and Near-Infrared Fluorescence

, Authors: Oceane Flores, Jacques Pliquett, Laura Abad Galan, Robin Lescure, Franck Denat, Olivier Maury, Agnès Pallier, Pierre-Simon Bellaye, Bertrand Collin, Sandra Même, Celia S. Bonnet, Ewen Bodio, Christine Goze
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Posted
Dec 19, 2019
10.26434/chemrxiv.11322860.v1
 
Category: Theoretical and Computational Chemistry
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A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules

, Authors: Pierre-Francois Loos, Filippo Lipparini, Martial Boggio-Pasqua, Anthony Scemama, Denis Jacquemin
Version undefined posted 19 December 2019
Posted
Dec 19, 2019
10.26434/chemrxiv.11328128.v1
 
Category: Chemical Education
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Enantioselective Michael Addition: An Experimental Introduction to Asymmetric Synthesis

, Authors: Martin Tiano
Version undefined posted 19 December 2019
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Dec 19, 2019
10.26434/chemrxiv.11336525.v1
 
Category: Biological and Medicinal Chemistry
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Novel Protective Group Synthesis of Androgen Receptor Modulators with Steroidal and Nonsteroidal Scaffolds

, Authors: Matthias Grill, Melanie Patt, Alex Odermatt
Version undefined posted 19 December 2019
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Dec 19, 2019
10.26434/chemrxiv.11346962.v1
 
Category: Physical Chemistry
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Energetic Control of Redox-Active Polymers Towards Safe Organic Bioelectronic Materials

, Authors: Alexander Giovannitti, Reem B. Rashid, Quentin Thiburce, Bryan D. Paulsen, Camila Cendra, Karl J. Thorley, Davide Moia, J. Tyler Mefford, David Hanifi, Weiyuan Du, Maximilian Moser, Alberto Salleo, Jenny Nelson, Iain McCulloch, Jonathan Rivnay
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Posted
Dec 20, 2019
10.26434/chemrxiv.11366186.v1
 
Category: Theoretical and Computational Chemistry
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Accurate Multi-Objective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

, Authors: Jon Paul Janet, Sahasrajit Ramesh, Chenru Duan, Heather Kulik
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Dec 20, 2019
10.26434/chemrxiv.11367572.v1
 
Category: Catalysis
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, Authors: Yang Bai, Duncan J. Woods, Liam Wilbraham, Catherine Aitchison, Martijn Zwijnenburg, Seb Sprick, Andrew I. Cooper
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Posted
Dec 20, 2019
10.26434/chemrxiv.9852119.v2
 
Category: Earth, Space, and Environmental Chemistry
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Assessment of 2,4-Dinitroanisole Transformation Using Compound-Specific Isotope Analysis After in Situ Chemical Reduction of Iron Oxides

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Dec 20, 2019
10.26434/chemrxiv.11367698.v1
 
Category: Energy
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Electronic Band Contraction Induced Low Temperature Methane Activation on Metal Alloys

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Dec 20, 2019
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Category: Physical Chemistry
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Dec 20, 2019
10.26434/chemrxiv.11366054.v1
 
Category: Theoretical and Computational Chemistry
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Efficient Multi-Configurational Wavefunction Method with Dynamical Correlation Using Non-Orthogonal Configuration Interaction Singles and Doubles (NOCISD)

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Dec 20, 2019
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Category: Analytical Chemistry
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, Authors: Collins Nganou, Andrew Carrier, Dongchang Yang, Yongli Chen, Naizhen Yu, Doug Richards, Craig Bennett, Ken Oakes, Stephanie MacQuarrie, Xu Zhang
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Posted
Dec 20, 2019
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Category: Theoretical and Computational Chemistry
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Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

, Authors: WooSeok Jeong, Samuel J. Stoneburner, Daniel King, Ruye Li, Andrew Walker, Roland Lindh, Laura Gagliardi
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Dec 20, 2019
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Category: Inorganic Chemistry
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, Authors: Salvatore Bongarzone, Nicola Raucci, Igor Fontana, Federico Luzi, Antony Gee
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Dec 20, 2019
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Category: Organic Chemistry
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, Authors: Revannath L. Sutar, Elric Engelage, Raphael Stoll, Stefan Huber
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Dec 20, 2019
10.26434/chemrxiv.11371611.v1
 
Category: Organic Chemistry
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Dec 20, 2019
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Category: Theoretical and Computational Chemistry
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Dec 20, 2019
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Category: Analytical Chemistry
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Dec 20, 2019
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Category: Biological and Medicinal Chemistry
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Dec 20, 2019
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Category: Analytical Chemistry
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Dec 20, 2019
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Category: Biological and Medicinal Chemistry
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Dec 20, 2019
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Category: Catalysis
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Dec 20, 2019
10.26434/chemrxiv.11385774.v1
 
Category: Materials Science
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Phase-Segregation and Photothermal Remixing of Mixed-Halide Lead Perovskites

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Dec 20, 2019
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Category: Biological and Medicinal Chemistry
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Dec 20, 2019
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Category: Biological and Medicinal Chemistry
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A Photoactivable Formaldehyde Donor with Fluorescence Monitoring Reveals Threshold to Arrest Cell Migration

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Posted
Dec 20, 2019
10.26434/chemrxiv.11388321.v1
 
Category: Materials Science
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The Importance of Ligand Selection on the Formation of Bimetallic Phosphide Catalysts Derived from Metal-Organic Frameworks

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Posted
Dec 20, 2019
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Category: Theoretical and Computational Chemistry
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, Authors: Pierre-Francois Loos, Denis Jacquemin
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Dec 20, 2019
10.26434/chemrxiv.11347994.v1
 
Category: Catalysis
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What Changes on the Inverse Catalyst? Insight From CO Oxidation on Au-Supported Ceria Nanoparticles Using Ab Initio Molecular Dynamics

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Posted
Dec 23, 2019
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Category: Organic Chemistry
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Dec 23, 2019
10.26434/chemrxiv.8267837.v3
 
Category: Physical Chemistry
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Dec 23, 2019
10.26434/chemrxiv.11393928.v1
 
Category: Theoretical and Computational Chemistry
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Dec 23, 2019
10.26434/chemrxiv.9913865.v2
 
Category: Organometallic Chemistry
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Dec 23, 2019
10.26434/chemrxiv.11400171.v1
 
Category: Theoretical and Computational Chemistry
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Dec 23, 2019
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Category: Catalysis
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Posted
Dec 23, 2019
10.26434/chemrxiv.11401359.v1
 
Category: Chemical Education
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Category: Biological and Medicinal Chemistry
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Dec 23, 2019
10.26434/chemrxiv.11350079.v2
 
Category: Biological and Medicinal Chemistry
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A Multifunctional Chemical Agent as an Attenuator of Amyloid and Tau Burden and Neuroinflammation in Alzheimer’s Disease

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Dec 23, 2019
10.26434/chemrxiv.11401965.v1
 
Category: Theoretical and Computational Chemistry
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On the Solvent and Temperature Driven Stereoselectivity of the Diels-Alder Cycloaddition Reactions of Furan with Maleic Anhydride and Maleimide

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Posted
Dec 23, 2019
10.26434/chemrxiv.11410059.v1
 
Category: Nanoscience
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Dec 23, 2019
10.26434/chemrxiv.11362520.v1
 
Category: Inorganic Chemistry
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Direct Measurement of the Visible to UV Photodissociation Processes for the PhotoCORM TryptoCORM

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Posted
Dec 23, 2019
10.26434/chemrxiv.11369628.v1
 
Category: Materials Science
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Combinatorial Screening Yields Discovery of 29 Metal Oxide Photoanodes for Solar Fuel Generation

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Dec 23, 2019
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Category: Theoretical and Computational Chemistry
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Dec 23, 2019
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Category: Organic Chemistry
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Dec 23, 2019
10.26434/chemrxiv.11362373.v1
 
Category: Organic Chemistry
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Posted
Dec 23, 2019
10.26434/chemrxiv.11380980.v1
 
Category: Catalysis
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Dec 23, 2019
10.26434/chemrxiv.11400495.v1
 
Category: Biological and Medicinal Chemistry
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Posted
Dec 23, 2019
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Category: Analytical Chemistry
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Dec 23, 2019
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Category: Physical Chemistry
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Dec 23, 2019
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Category: Biological and Medicinal Chemistry
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Dec 23, 2019
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Dec 23, 2019
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Category: Organic Chemistry
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Posted
Dec 23, 2019
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Category: Physical Chemistry
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A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

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Dec 23, 2019
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Category: Biological and Medicinal Chemistry
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Dec 23, 2019
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Dec 23, 2019
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Category: Catalysis
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Dec 23, 2019
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Category: Inorganic Chemistry
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Dec 23, 2019
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Category: Theoretical and Computational Chemistry
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Version undefined posted 23 December 2019
Posted
Dec 23, 2019
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Category: Nanoscience
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Dec 23, 2019
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Category: Theoretical and Computational Chemistry
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Dec 23, 2019
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Category: Biological and Medicinal Chemistry
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Posted
Dec 23, 2019
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Dec 23, 2019
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Category: Organometallic Chemistry
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Version undefined posted 23 December 2019
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Dec 23, 2019
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Version undefined posted 23 December 2019
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Dec 23, 2019
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Category: Catalysis
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Version undefined posted 23 December 2019
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Dec 23, 2019
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Version undefined posted 23 December 2019
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Dec 23, 2019
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Version undefined posted 23 December 2019
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Dec 23, 2019
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Category: Biological and Medicinal Chemistry
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Version undefined posted 23 December 2019
Posted
Dec 23, 2019
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Category: Materials Science
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Version undefined posted 23 December 2019
Posted
Dec 23, 2019
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Category: Organic Chemistry
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Working Paper
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Chemically Fueled Assembly of Macrocycles Comprising Multiple Transient Bonds

, Authors: Mohammad Mosharraf Hossain, Joshua Atkinson, Scott Hartley
Version undefined posted 23 December 2019
Posted
Dec 23, 2019
10.26434/chemrxiv.11426007.v1
 
Category: Energy
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Working Paper
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Impact of Surface Modification on the Li, Na, and K Intercalation Efficiency and Capacity of Few-Layer Graphene Electrodes

, Authors: Nijamudheen Abdulrahiman, Dipobrato Sarbapalli, Jingshu Hui, Joaquín Rodríguez-López, Jose Mendoza-Cortes
Version undefined posted 23 December 2019
Posted
Dec 23, 2019
10.26434/chemrxiv.11426946.v1
 
Category: Polymer Science
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Working Paper
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Functionalized NIR-II Semiconducting Polymer Nanoparticles for Single-Cell to Whole-Organ Imaging of PSMA-Positive Prostate Cancer

, Authors: Jiayingzi Wu, Hyeon-Jeong Lee, Liyan You, Xuyi Luo, Tsukasa Hasegawa, Kai-Chih Huang, Peng Lin, Timothy Ratliff, Minoru Ashizawa, Jianguo Mei, Ji-Xin Cheng
Version undefined posted 23 December 2019
Posted
Dec 23, 2019
10.26434/chemrxiv.11426994.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Enzymatic Formation of an Artificial Base Pair Using a Modified Adenine Nucleoside Triphosphate

, Authors: Marie Flamme, Pascal Röthlisberger, Fabienne Levi-Acobas, Mohit Chawla, Romina Oliva, Luigi Cavallo, Gilles Gasser, Philippe Marlière, Piet Herdewijn, Marcel Hollenstein
Version undefined posted 23 December 2019
Posted
Dec 23, 2019
10.26434/chemrxiv.11427459.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Effective Hamiltonians Derived from Equation-of-Motion Coupled-Cluster Wave-Functions: Theory and Application to the Hubbard and Heisenberg Hamiltonians

, Authors: Pavel Pokhilko, Anna I. Krylov
Version undefined posted 23 December 2019
Posted
Dec 23, 2019
10.26434/chemrxiv.11428155.v1
 
Category: Analytical Chemistry
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Working Paper
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Gasification Pathways and Reaction Mechanisms of Primary Alcohols in Supercritical Water

, Authors: Brian Pinkard, John Kramlich, Igor V. Novosselov
Version undefined posted 23 December 2019
Posted
Dec 23, 2019
10.26434/chemrxiv.10062515.v2
 
Category: Inorganic Chemistry
,
Working Paper
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Oxidative Generation of Boron-Centered Radicals in Carboranes

, Authors: Harrison A. Mills, Joshua Martin, Arnold L. Rheingold, Alexander Spokoyny
Version undefined posted 23 December 2019
Posted
Dec 23, 2019
10.26434/chemrxiv.11430789.v1
 
Category: Physical Chemistry
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Working Paper
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Reaction-Diffusion Systems: Self-Balancing Diffusion and the Use of the Extent of Reaction as a Descriptor of Reaction Kinetics

, Authors: Miloslav Pekař
Version undefined posted 23 December 2019
Posted
Dec 23, 2019
10.26434/chemrxiv.11431878.v1
 
Category: Catalysis
,
Working Paper
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Photocatalytic Proton Reduction by a Computationally Identified, Molecular Hydrogen-Bonded Framework

, Authors: Catherine Aitchison, Christopher M. Kane, David P. McMahon, Peter Spackman, Angeles Pulido, Xiaoyan Wang, Liam Wilbraham, Linjiang Chen, Rob Clowes, Martijn Zwijnenburg, Seb Sprick, Marc Little, Graeme Day, Andrew I. Cooper
Version undefined posted 23 December 2019
Posted
Dec 23, 2019
10.26434/chemrxiv.11341850.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Stiff-Stilbene Ligands Target G-Quadruplex DNA and Exhibit Selective Anticancer and Antiparasitic Activity

, Authors: Michael O'Hagan, pablo Peñalver, Rosina S. L. Gibson, Juan Carlos Morales, M. Carmen Galan
Version undefined posted 23 December 2019
Posted
Dec 23, 2019
10.26434/chemrxiv.11413122.v1
 
Category: Catalysis
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Working Paper
, Title:

Highly Mesoporous Carbon Aerogel as Catalyst Support in Proton Exchange Membrane Fuel Cells

, Authors: Kevin Gu, Eric J. Kim, Sunil K. Sharma, Miriam Rafailovich
Version undefined posted 24 December 2019
Posted
Dec 24, 2019
10.26434/chemrxiv.11436012.v1
 
Category: Analytical Chemistry
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Working Paper
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Computational Strategies and Challenges for Using Native Ion Mobility Mass Spectrometry in Biophysics and Structural Biology

, Authors: Timothy Allison, Perdita Barran, Sarah Cianferani, Matteo Degiacomi, Valerie Gabelica, Rita Grandori, Erik Marklund, Thomas Menneteau, Lukasz Migas, Argyris Politis, Michal Sharon, Frank Sobott, Konstantinos Thalassinos, Justin Benesch
Version undefined posted 24 December 2019
Posted
Dec 24, 2019
10.26434/chemrxiv.11439558.v1
 
Category: Analytical Chemistry
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Working Paper
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Software for the Analysis and Interpretation of Native Mass Spectrometry Data

, Authors: Timothy Allison, Perdita Barran, Justin Benesch, Sarah Cianferani, Matteo Degiacomi, Valerie Gabelica, Rita Grandori, Erik Marklund, Thomas Menneteau, Lukasz Migas, Argyris Politis, Michal Sharon, Frank Sobott, Konstantinos Thalassinos
Version undefined posted 24 December 2019
Posted
Dec 24, 2019
10.26434/chemrxiv.11440254.v1
 
Category: Physical Chemistry
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Working Paper
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Mirror Symmetry Breaking in Micelles of N-Stearoyl Serine Enantiomers

, Authors: yosef scolnik
Version undefined posted 24 December 2019
Posted
Dec 24, 2019
10.26434/chemrxiv.11441067.v1
 
Category: Organic Chemistry
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Working Paper
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Synthesis, Characterization and Study of DC Electrical Conductivity of Poly[MWCNT/Imidoselenium] Composite

, Authors: Abeer O. Obeid, Fatma Al-Yusufy, Sama A Al-Aghbari, omar alshujaa, Yassin Gaber, Zinab A. Al-Washal
Version undefined posted 24 December 2019
Posted
Dec 24, 2019
10.26434/chemrxiv.11441313.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Selenolysine: A New Tool for Traceless Isopeptide Bond Formation

, Authors: Rebecca Notis Dardashti, Shailesh Kumar, Shawn M. Sternisha, Post Sai Reddy, Brian G. Miller, Norman Metanis
Version undefined posted 24 December 2019
Posted
Dec 24, 2019
10.26434/chemrxiv.11406546.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

, Authors: Willem Jespers, Grégory Verdon, Jhonny Azuaje, maria majellaro, Henrik Keränen, Xerardo García-Mera, Miles Congreve, Francesca Deflorian, Chris de Graaf, Andrei Zhukov, Andy Dore, Jonathan S. Mason, Johan Åqvist, Robert M. Cooke, Eddy Sotelo, Hugo Gutierrez de Teran
Version undefined posted 24 December 2019
Posted
Dec 24, 2019
10.26434/chemrxiv.11444877.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Insensitivity of Magnetic Coupling to Ligand Substitution in a Series of Tetraoxolene Radical-Bridged Fe2 Complexes

, Authors: Agnes Thorarinsdottir, Ragnar Bjornsson, T. David Harris
Version undefined posted 24 December 2019
Posted
Dec 24, 2019
10.26434/chemrxiv.11400465.v1
 
Category: Materials Science
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Working Paper
, Title:

γ-Ray-Induced Proton Generation in Polymers: Quantifiable Single-Component Fluorescent Ratiometric Chemosensor

, Authors: Bin Pei, Biao Chen, Hao Su, Wenhuan Huang, Hui Miao, Yucai Wang, Xuepeng Zhang, Guoqing Zhang
Version undefined posted 24 December 2019
Posted
Dec 24, 2019
10.26434/chemrxiv.11445528.v1
 
Category: Organometallic Chemistry
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Working Paper
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para-Selective Cyanation of Arenes by H-Bonded Template

, Authors: Sandeep Pimparkar, Trisha Bhattacharya, Arun Maji, Argha Saha, Ramasamy Jayarajan, Uttam Dutta, Gang Lu, David Lupton, Debabrata Maiti
Version undefined posted 26 December 2019
Posted
Dec 26, 2019
10.26434/chemrxiv.11448690.v1
 
Category: Catalysis
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Working Paper
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Copper-Catalyzed Direct Alkylation of Perfluoroarenes with Hydrocarbons

, Authors: Weilong Xie, Joon Heo, Dongwook Kim, Sukbok Chang
Version undefined posted 26 December 2019
Posted
Dec 26, 2019
10.26434/chemrxiv.11447583.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes

, Authors: Gautam Stroscio, Martin Srnec, Ryan Hadt
Version undefined posted 26 December 2019
Posted
Dec 26, 2019
10.26434/chemrxiv.11432958.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Torquoselectivity of the Ring-Opening Reaction of 3,3-Dihalosubstituted Cyclobutenes: Lone Pair Repulsion and Cyclic Orbital Interaction

, Authors: Yuji Naruse, Atsushi Takamori
Version undefined posted 26 December 2019
Posted
Dec 26, 2019
10.26434/chemrxiv.9178121.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

, Authors: Ishita Bhattacharjee, Debashree Ghosh, Ankan Paul
Version undefined posted 26 December 2019
Posted
Dec 26, 2019
10.26434/chemrxiv.11446224.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Enantioselective Synthesis of Cyclopropanone Equivalents and Application to the Synthesis of β-Lactams

, Authors: Christopher M. Poteat, Yujin Jang, Myunggi Jung, John D. Johnson, Rachel G. Williams, Vincent Lindsay
Version undefined posted 27 December 2019
Posted
Dec 27, 2019
10.26434/chemrxiv.11457909.v1
 
Category: Catalysis
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Working Paper
, Title:

Copper(I)-Catalyzed Dearomative (3+2) Cycloaddition of 3-Nitroindoles with Propargylic Nucleophiles: a Straightforward Entry for The Preparation of Cyclopenta[b]indolines

, Authors: Johanne Ling, David Mara, Baptiste Roure, Maxime Laugeois, MAxime Vitale
Version undefined posted 27 December 2019
Posted
Dec 27, 2019
10.26434/chemrxiv.11462085.v1
 
Category: Catalysis
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Working Paper
, Title:

Conjugated Polymer Donor-Molecular Acceptor Nanohybrids for Photocatalytic Hydrogen Evolution

, Authors: Haofan Yang, Xiaobo Li, Reiner Sebastian Sprick, Andrew I. Cooper
Version undefined posted 27 December 2019
Posted
Dec 27, 2019
10.26434/chemrxiv.11418375.v2
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Ti Catalyzed Hydroamination: A Direct Functionalization of Cu Acetylide

, Authors: Han Hao, Laurel Schafer
Version undefined posted 27 December 2019
Posted
Dec 27, 2019
10.26434/chemrxiv.11455269.v1
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic Sulfone Upgrading Reaction with Alcohols via Ru(II)

, Authors: Tomas Vojkovsky, Shubham Deolka, Saiyyna P. Stepanova, Michael C. Roy, Eugene Khaskin
Version undefined posted 27 December 2019
Posted
Dec 27, 2019
10.26434/chemrxiv.11466972.v1
 
Category: Materials Science
,
Working Paper
, Title:

Localization of Spiropyran Activation

, Authors: Martha Grady, Cassandra Birrenkott, Preston A. May, ScottR. White, Jeffrey S. Moore, Nancy R. Sottos
Version undefined posted 30 December 2019
Posted
Dec 30, 2019
10.26434/chemrxiv.11422095.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Enzymatic Synthesis of a Fluorogenic Reporter Substrate and a High-Throughput Assay for Fucosyltransferase VIII Provide a Toolkit to Probe and Inhibit Core Fucosylation

, Authors: Maxim Soroko, David Kwan
Version undefined posted 30 December 2019
Posted
Dec 30, 2019
10.26434/chemrxiv.11470017.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Ester Dance Reaction on the Aromatic Ring

, Authors: Kaoru Matsushita, Ryosuke Takise, Kei Muto, Junichiro Yamaguchi
Version undefined posted 30 December 2019
Posted
Dec 30, 2019
10.26434/chemrxiv.11472264.v1
 
Category: Catalysis
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Working Paper
, Title:

Electrocatalytic C–N Coupling via Anodically Generated Hypervalent Iodine Intermediates

, Authors: Asim Maity, Brandon L. Frey, Nathaneal Hoskinson, David Powers
Version undefined posted 30 December 2019
Posted
Dec 30, 2019
10.26434/chemrxiv.11472549.v1
 
Category: Catalysis
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Working Paper
, Title:

Electronically Asynchronous Transition States for C-N Bond Formation by Electrophilic [Coᴵᴵᴵ(TAML)]-Nitrene Radical Complexes Involving Substrate-to-Ligand Single-Electron Transfer and a Cobalt-Centered Spin Shuttle

, Authors: Nicolaas P. van Leest, Martijn A. Tepaske, Jarl Ivar van der Vlugt, Bas de Bruin
Version undefined posted 30 December 2019
Posted
Dec 30, 2019
10.26434/chemrxiv.11472627.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Crystallographic Descriptions of Regular 2-Periodic Weavings of Threads, Loops and Nets

, Authors: Michael O'Keeffe, Michael Treacy
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11472636.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Discovery of an Unexpected Similarity in Ligand Binding Between BRD4 and PPARγ

, Authors: Lina Humbeck, Jette Pretzel, Saskia Spitzer, Oliver Koch
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11472618.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

On The Importance of Accurate Algorithms for Reliable Molecular Dynamics Simulations

, Authors: Berk Hess, David van der Spoel, Mark J. Abraham, Erik Lindahl
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11474583.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Molecular Mechanism for Azeotrope Formation in Ethanol/benzene Binary Mixtures Through Gibbs Ensemble Monte Carlo Simulation

, Authors: Dongyang Li, Ziqi Gao, Naveen Kumar Vasudevan, Hong Li, Xin Gao, Xingang Li, Li Xi
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11474589.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Persistent Radical Pairs Between N-Substituted Naphthalimide and Carbanion Exhibit pKa-Dependent UV-vis Absorption

, Authors: Xiancheng Nie, Tao Wang, Xiaoyu Chen, Wenhuan Huang, Linkun Huang, Biao Chen, Guoqing Zhang
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.10011368.v2
 
Category: Materials Science
,
Working Paper
, Title:

Isothermal growth and stacking evolution in highly uniform AB-stacked bilayer graphene

, Authors: Pablo Solís-Fernández, Yuri Terao, Kenji Kawahara, Kosuke Nagashio, Yung-Chang Lin, Keisuke Yamamoto, Hiroshi Nakashima, Hiroki Hibino, Kazu Suenaga, Hiroki Ago
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11459316.v1
 
Category: Catalysis
,
Working Paper
, Title:

Reversing Reactivity: Stereoselective Desulfurative β-O-Glycosylation of Anomeric Thiosugars with Carboxylic Acids Under Copper or Cobalt Catalysis

, Authors: Samir Messaoudi, Nedjwa Bennai, Amelie Chabrier, Maha Fatthalla, Expédite Yen-Pon, Christine Tran, Mohamed belkadi, Mouad Alami, Laurence Grimaud
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11421576.v1
 
Category: Energy
,
Working Paper
, Title:

Dissecting The Salinity-Dependence Of Wettability In Oil/Brine/Calcite System Using Molecular Simulations

, Authors: Mohamed Alhosani, Arjun Valiya Parambathu, Fernando Miguel Yrazu, Dilip Asthagiri, Walter Chapman
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11462088.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

, Authors: Liqun Cao, Jinzhe Zeng, Mingyuan Xu, Chih-Hao Chin, Tong Zhu, John ZH Zhang
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11462160.v1
 
Category: Catalysis
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Working Paper
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The Role of Atomic Carbon in Directing Electrochemical CO(2) Reduction to Multicarbon Products

, Authors: Hongjie Peng, Michael Tang, Xinyan Liu, Philomena Schlexer Lamoureux, Michal Bajdich, Frank Abild-Pedersen
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11374785.v1
 
Category: Catalysis
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Working Paper
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From Electricity to Fuels: Descriptors for C1 Selectivity in Electrochemical CO2 Reduction

, Authors: Michael Tang, Hongjie Peng, Philomena Schlexer Lamoureux, Michal Bajdich, Frank Abild-Pedersen
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11374716.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
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Design and Development of 3D Printed Catalytically-Active Stirrers for Chemical Synthesis

, Authors: Matthew Penny, Stephen Hilton
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11466132.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Visible Light-Promoted Catalytic Ring-Opening Isomerization of 1,2-Disubstituted Cyclopropanols to Linear Ketones

, Authors: Marharyta V. Laktsevich-Iskryk, Nastassia A. Varabyeva, Volha V. Kazlova, Vladimir N. Zhabinskii, Vladimir A. Khripach, Alaksiej Hurski
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11467845.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Taurine is Covalently Incorporated into Alpha Tubulin

, Authors: Matthew T Olson, Alfred L Yergey, Kamalika Mukherjee, melissa Pergande, susan Bane, Stephanie Cologna, Dan Sackett
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11470167.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Graph Based Machine Learning Interprets Diagnostic Isomer-Selective Ion-Molecule Reactions in Tandem Mass Spectrometry

, Authors: Jonathan A Fine, Judy Kuan-Yu Liu, Armen Beck, Kawthar Alzarieni, Xin Ma, Victoria Boulos, Hilkka Kenttämaa, Gaurav Chopra
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11466183.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Seeking Magneto-Structural Correlations in Easily Tailored Pentagonal Bipyramid Dy(III) Single-Ion Magnets

, Authors: Guo-Zhang Huang, Ze-Yu Ruan, Jie-Yu Zheng, Yan-Cong Chen, Si-Guo Wu, Jun-Liang Liu, Ming-Liang Tong
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11475291.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excited-State Electronic Structure of Molecules Using Many-Body Green's Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP

, Authors: Gianluca Tirimbò, Vivek Sundaram, Onur Çaylak, Wouter Scharpach, Javier Sijen, Christoph Junghans, Joshua Brown, Felipe Zapata Ruiz, Nicolas Renaud, Jens Wehner, Björn Baumeier
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11477895.v1
 
Category: Catalysis
,
Working Paper
, Title:

Cupin Variants as Macromolecular Ligand Library for Stereoselective Michael Addition of Nitroalkanes

, Authors: Nobutaka Fujieda, Miho Yuasa, Yosuke Nishikawa, Genji Kurisu, Shinobu Itoh, Haruna Ichihashi
Version undefined posted 31 December 2019
Posted
Dec 31, 2019
10.26434/chemrxiv.11481834.v1
 
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