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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

951

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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

759

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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

161

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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

328

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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

288

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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

396

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Theoretical and Computational Chemistry

Working Paper

Electric fields enhance Diels–Alderase catalysis in Abyssomicin C biosynthesis

Rodrigo Recabarren, Sam Johns, Adrian Bunzel, Esteban Vohringer-Martinez, Marc van der Kamp

Version 1 posted 03 July 2025

25

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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

187

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8 results in conceptual DFT in Keywords: conceptual DFT

Understanding Chemical Selectivity Through Well Selected Excited States

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

Hyperhardness and hypersoftness of atoms and their ions

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

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

Hildebrand Solubility Parameters Revisited - Cohesive Energy or Electrophilicity Densities?

Electric fields enhance Diels–Alderase catalysis in Abyssomicin C biosynthesis

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

8 results in Keywords: conceptual DFT