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How to Construct Diabatic States for Energy and Charge Transfer with Subsystem Quantum Chemistry─A Tutorial
Rikus A; Käfer S; Lampe L; Mück-Lichtenfeld C; Tölle J; Neugebauer J
Research article (journal)
| Peer reviewed
Abstract
Details about the publication
Journal:
Journal of Physical Chemistry A
Volume:
129
Page range:
7238-7250
Status:
Published
Release year:
2025
Language in which the publication is written:
English
DOI:
10.1021/acs.jpca.5c02956
Keywords:
Quantum Chemical Calculations; Embedding
Authors from the University of Münster
Mück-Lichtenfeld
,
Christian
Professur für Theoretische Organische Chemie (Prof. Neugebauer)