ArticleJournal of chemical theory and computation2023
Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
17 citing papers in PubMed.
- Tuning Spectral Properties of Anthracenes through Substitution.ACS physical chemistry Au · 2026Article
- Limitations of MRSF-TDDFT for Applications in Photochemistry.The journal of physical chemistry letters · 2026Article
- Accurate energies for ππ* excited statesChemical science · 2026Article
- Enhancing the statistical probability factor in triplet-triplet annihilation photon upconversionChemical science · 2025Article
- A DFT study for volatile gas adsorption of surface modifications of carbon based fullerenes through mono doping and co doping.Scientific reports · 2025Article
- Rationalising Exciton Interactions in Aggregates Based on the Transition Density.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics.The journal of physical chemistry. A · 2025Article
- Understanding and Tuning Singlet-Triplet (SAngewandte Chemie (International ed. in English) · 2025Article
- On the Meaning of De-Excitations in Time-Dependent Density Functional Theory Computations.Journal of computational chemistry · 2025Article
- Molecular modelling and experimental validation of mangiferin and its related compounds as quorum sensing modulators of Pseudomonas aeruginosa.Archives of microbiology · 2025Article
- Effect of Molecular Structure on the B3LYP-Computed HOMO-LUMO Gap: A Structure -Property Relationship Using Atomic Signatures.ACS omega · 2025Article
- Computational investigation of stigmasterol as a potential therapeutic agent for cervical cancer: insights from density functional theory (DFT) and molecular docking studies.In silico pharmacology · 2025Article
- Article
- Exploring Geometrical, Electronic and Spectroscopic Properties of 2-Nitroimidazole-Based Radiopharmaceuticals via Computational Chemistry Methods.Molecules (Basel, Switzerland) · 2024Article
- Article
- Quantification of the Ionic Character of Multiconfigurational Wave Functions: TheThe journal of physical chemistry. A · 2023Article
- Pairwise Model Potential and DFT Study ofACS omega · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The ability to tune excited-state energies is crucial to many areas of molecular design. In many cases, this is done based on the energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). However, this viewpoint is incomplete neglecting the many-body nature of the underlying excited-state wave functions. Within this work, we highlight the importance of two crucial terms, other than orbital energies, that contribute to the excitation energies and show how to quantify them from quantum chemistry computations: a Coulomb attraction and a repulsive exchange interaction. Using this framework, we explain under which circumstances the lowest excited state of a molecule, of either singlet or triplet multiplicity, is not accessed via the HOMO/LUMO transition and show two paradigmatic examples. In the case of the push-pull molecule
Identifiers
What OpenQuestion holds
Registered trials
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.