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.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 46(2025), 24 vom: 15. Sept., Seite e70226
1. Verfasser: Khan, Raza Ullah (VerfasserIn)
Weitere Verfasser: Tonner-Zech, Ralf
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2025
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article NEO‐DFT charge‐inverted hydrogen bond energy decomposition analysis isotope effects nuclear quantum effects
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