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Organic Chemistry

Working Paper

On the Relative Resonance-Acceptor Abilities of CN, NO, COMe, CHO and NO2 Groups

Veejendra Yadav, Arpita Yadav

Version 1 posted 06 May 2019

396

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1

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Theoretical and Computational Chemistry

Working Paper

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

Wataru Matsuoka, Yu Harabuchi, Satoshi Maeda

Version 1 posted 11 January 2022

435

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Polymer Science

Working Paper

Mechanism Dictates Mechanics: A Molecular Substituent Effect in the Macroscopic Fracture of a Covalent Polymer Network

Shu Wang, Haley Beech, Brandon Bowser, Tatiana Kouznetsova, Bradley Olsen, Michael Rubinstein, Stephen Craig

Version 1 posted 11 January 2021

425

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Theoretical and Computational Chemistry

Working Paper

Generating Transition States of Isomerization Reactions with Deep Learning

Lagnajit Pattanaik, John Ingraham, Colin Grambow, William H. Green

Version 2 posted 18 May 2020

911

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Physical Chemistry

Working Paper

Transition State Spectroscopy of the F + NH3 Reaction

Mark Babin, Martin DeWitt, Jascha Lau, Marissa Weichman, Jongjin Kim, Hongwei Song, Hua Guo, Daniel Neumark

Version 1 posted 26 May 2022

300

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Catalysis

Working Paper

Computational Assessment and Understanding of C6 Product Selectivity for Chromium Phosphinoamidine Catalyzed Ethylene Trimerization

Daniel Ess, Nathan Morgan, Steven Maley, Doo-Hyun Kwon, Michael Webster-Gardiner, Brooke Small, Orson Sydora, Steven Bischof

Version 1 posted 13 December 2021

204

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Organic Chemistry

Working Paper

On the Conrotatory Ring Opening of 3-Carbomethoxycyclobutene Vis-À-Vis 3-Carbomethoxy-1,2-Benzocyclobutene and the Predominant Inward Opening of 3-Dimethylaminocarbonyl-1,2-Benzocyclobutene

Veejendra Yadav, Dasari L V K Prasad, Arpita Yadav, Maddali L N Rao

Version 1 posted 18 September 2018

468

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Theoretical and Computational Chemistry

Working Paper

Automatic discovery of chemical reactions using imposed activation

Cyrille Lavigne, Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik

Version 2 posted 17 November 2020

1,994

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3

Citations

Organic Chemistry

Working Paper

Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical

Artur Mardyukov, Federico Hernandez, Lijuan Song, Rachel Crespo-Otero, Peter Richard Schreiner

Version 1 posted 12 March 2024

156

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Theoretical and Computational Chemistry

Working Paper

Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space

Bojun Liu, Jordan G. Boysen, Ilona Christy Unarta, Xuefeng Du, Yixuan Li, Xuhui Huang

Version 1 posted 23 January 2024

496

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Refine Search

10 results in Transition State in Keywords: Transition State

On the Relative Resonance-Acceptor Abilities of CN, NO, COMe, CHO and NO2 Groups

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

Mechanism Dictates Mechanics: A Molecular Substituent Effect in the Macroscopic Fracture of a Covalent Polymer Network

Generating Transition States of Isomerization Reactions with Deep Learning

Transition State Spectroscopy of the F + NH3 Reaction

Computational Assessment and Understanding of C6 Product Selectivity for Chromium Phosphinoamidine Catalyzed Ethylene Trimerization

On the Conrotatory Ring Opening of 3-Carbomethoxycyclobutene Vis-À-Vis 3-Carbomethoxy-1,2-Benzocyclobutene and the Predominant Inward Opening of 3-Dimethylaminocarbonyl-1,2-Benzocyclobutene

Automatic discovery of chemical reactions using imposed activation

Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical

Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space

10 results in Keywords: Transition State