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

JournalJournal of Physical Chemistry A
Volume129
Page range7238-7250
StatusPublished
Release year2025
Language in which the publication is writtenEnglish
DOI10.1021/acs.jpca.5c02956
KeywordsQuantum Chemical Calculations; Embedding

Authors from the University of Münster

Mück-Lichtenfeld, Christian
Professur für Theoretische Organische Chemie (Prof. Neugebauer)