Geometrical Isotope Effects on Chemical Bonding in Hydrogen Bonded Systems Combining Nuclear-Electronic Orbital DFT and Energy Decomposition Analysis

Geometrical Isotope Effects on Chemical Bonding in Hydrogen Bonded Systems : Combining Nuclear-Electronic Orbital DFT and Energy Decomposition Analysis

© 2025 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.

Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 46(2025), 24 vom: 15. Sept., Seite e70226
Auteur principal: Khan, Raza Ullah (Auteur)
Autres auteurs: Tonner-Zech, Ralf
Format: Article en ligne
Langue:English
Publié: 2025
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article NEO‐DFT charge‐inverted hydrogen bond energy decomposition analysis isotope effects nuclear quantum effects
Accès en ligne Volltext