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Theoretical and Computational Chemistry

Working Paper

Hyperhardness and hypersoftness of atoms and their ions

Jarosław Zaklika, Piotr Ordon, Ludwik Komorowski

Version 1 posted 14 March 2024

139

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Theoretical and Computational Chemistry

Working Paper

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

744

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Theoretical and Computational Chemistry

Working Paper

Hildebrand Solubility Parameters Revisited - Cohesive Energy or Electrophilicity Densities?

Ramon Alain Miranda-Quintana, Lexin Chen, Jens Smiatek

Version 1 posted 02 May 2023

340

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Theoretical and Computational Chemistry

Working Paper

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

271

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Theoretical and Computational Chemistry

Working Paper

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

935

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Theoretical and Computational Chemistry

Review

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

293

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Catalysis

Working Paper

The Sabatier Principle Revisited: The Role of Electronic Properties in Simple Catalytic Reactions

Ramon Miranda-Quintana, Niklas Adebar, Moritz Schulze, Jens Smiatek

Version 1 posted 19 March 2025

99

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Refine Search

7 results in Conceptual DFT in Keywords: Conceptual DFT

Hyperhardness and hypersoftness of atoms and their ions

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

Hildebrand Solubility Parameters Revisited - Cohesive Energy or Electrophilicity Densities?

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

Understanding Chemical Selectivity Through Well Selected Excited States

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

The Sabatier Principle Revisited: The Role of Electronic Properties in Simple Catalytic Reactions

7 results in Keywords: Conceptual DFT