Excited-State Energy Decomposition Analysis.

Jiali Gao, Chenyu Liu, Kai Chen

Abstract read

In one paragraph

Article in Annual reports in computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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4 · The record

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5 · Who and what money

Authors and funding

3 authors.

Jiali GaoDepartment of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, 55455, MN, USA.

Chenyu LiuDepartment of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, 55455, MN, USA.

Kai ChenDepartment of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, 55455, MN, USA.

Funding

BIOMOLECULAR INTERACTIONS AND ENZYMATIC PROCESSESR01GM046736 · NIGMS · UNIVERSITY OF MINNESOTA TWIN CITIES · PI JIALI GAO · 1993 to 2026

$6.5M

NIGMS NIH HHS R01 GM046736

6 · The paper itself

Abstract

Excited-state energy decomposition analysis (EDA) provides a useful framework to dissect the physical interactions that stabilize molecular complexes in electronically excited states. While ground-state EDA has been widely applied to understand noncovalent interactions and chemical bonding, excited states introduce qualitatively new contributions, including photoexcitation, exciton resonance, and charge-transfer excitations. Recent developments in multistate density functional theory (MSDFT) extends the interpretability of EDA into the excited-state domain, offering mechanistic insight into photophysical and photochemical phenomena. This report summarizes the theoretical foundation of multistate EDA (MS-EDA), defines its key energetic terms, and illustrates its application to several groups of excited-state complexes. It is hoped that MS-EDA can provide interpretable understanding of excited state energies in terms of exciton resonance, superexchange stabilization and orbital and configuraiton delocalization.

Indexed as

exciplexExcited-state energy decompositionMinimal active spaceMultistate density functional theoryMultistate energy decomposition analysis

Identifiers

PMID41347144

DOI10.1016/bs.arcc.2025.10.003

PMCPMC12674676

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.