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6 results in Keywords: conceptual DFT

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

883

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Theoretical and Computational Chemistry

Hyperhardness and hypersoftness of atoms and their ions

Jarosław Zaklika, Piotr Ordon, Ludwik Komorowski

Version 1 posted 14 March 2024

54

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Theoretical and Computational Chemistry

1,3 dipolar cycloaddition of münchnones: Factors behind the regio-selectivity

Meylin Bocalandro, Juan J. González Armesto, Luis A. Montero-Cabrera, Marco Martínez González

Version 1 posted 07 September 2022

203

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Theoretical and Computational Chemistry

What Do We Learn from the Classical Turning Surface of the Kohn-Sham Potential as Electron Number Is Varied Continuously?

Tim Gould, Benjamin Libereles, John P. Perdew

Version 2 posted 18 December 2019

710

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Theoretical and Computational Chemistry

Development and Applications of the Density-based Theory of Chemical Reactivity

Shubin Liu, Chunying Rong, Dongbo Zhao, Xin He

Version 1 posted 19 October 2022

210

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Theoretical and Computational Chemistry

Hildebrand Solubility Parameters Revisited - Cohesive Energy or Electrophilicity Densities?

Ramon Alain Miranda-Quintana, Lexin Chen, Jens Smiatek

Version 1 posted 02 May 2023

188

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