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Catalysis

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Organic Chemistry

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Theoretical and Computational Chemistry

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Over 3 years

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Reactivity Descriptors

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5 results in Keywords: Reactivity Descriptors

Theoretical and Computational Chemistry

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Yanfei Guan, Connor Coley, Haoyang wu, Duminda Ranasinghe, esther heid, Thomas J. Struble, Lagnajit Pattanaik, William H. Green, Klavs F. Jensen

Version 1 posted 03 September 2020

1,230

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1

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Organic Chemistry

Global and Local Reactivity Descriptors Based on Quadratic and Linear Energy Models for α,β-Unsaturated Organic Compounds

Javier Oller, Patricia Perez, Paul W. Ayers, Esteban Vöhringer-Martinez

Version 1 posted 06 February 2018

969

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Theoretical and Computational Chemistry

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

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

Version 2 posted 23 September 2019

1,315

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A Physical Model for Understanding the Activation of MoS2 Basalplane Sulfur Atoms for the Hydrogen Evolution Reaction

Qin Wu, Mingjie Liu, Mark S. Hybertsen

Version 1 posted 03 March 2020

654

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Theoretical and Computational Chemistry

Understanding Chemical Selectivity Through Well Selected Excited States

Frédéric Guégan, Thomas Pigeon, Frank de Proft, Vincent Tognetti, Laurent Joubert, Henry Chermette, Paul W. Ayers, Dominique Luneau, Christophe Morell

Version 1 posted 23 October 2019

909

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