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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

587

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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

471

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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

428

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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

400

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1

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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

213

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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

2,024

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3

Citations

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

448

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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

959

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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

318

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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

180

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Refine Search

13 results in Transition State in Keywords: Transition State

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

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

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

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

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

Automatic discovery of chemical reactions using imposed activation

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

Generating Transition States of Isomerization Reactions with Deep Learning

Transition State Spectroscopy of the F + NH3 Reaction

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

13 results in Keywords: Transition State