ReviewMolecules (Basel, Switzerland)2021
Modern Theoretical Approaches to Modeling the Excited-State Intramolecular Proton Transfer: An Overview.
Review in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 53 citations in OpenAlex.
- Multiscale Free-Energy Methods for Protonation-Coupled Light-Responsive Binding of Ionizable Photoswitchable eDHFR Inhibitors.Journal of chemical information and modeling · 2026Article
- A Tutorial on Mechanistic Modeling of Nonstatistical Reactivity: Example of Light and Heat Effects in the Garratt-Braverman/[1,5]‑H Shift of Ene-diallenes.ACS physical chemistry Au · 2026Article
- Chiral hafnium phosphate catalyzed asymmetric de Mayo reaction via visible-light-induced dearomatization.Nature communications · 2026Article
- Quantum modeling of Stokes-Induced Stark Fields in quercetin-ZnO nanohybrids for bias-free bioelectric repair of chronic diabetic foot ulcers.Journal of molecular modeling · 2026Article
- Modeling molecular environment of allomorphic N-salicylidene-4-halo-aniline crystals through iterative QM/QM' structural optimization.Journal of molecular modeling · 2025Article
- How does the intramolecular proton transfer change on the partial change of the saturation characteristics in 8-hydroxyquinoline? A detailed computational study.Journal of molecular modeling · 2025Article
- Exploring Emission Ratios: Influence of Neighboring Groups on TSAL Core.The journal of physical chemistry. A · 2025Article
- Tunable Emission and Structural Insights of 6-Arylvinyl-2,4-bis(2'-hydroxyphenyl)pyrimidines and Their OACS applied optical materials · 2024Article
- Influence of Solvents and Halogenation on ESIPT of Benzimidazole Derivatives for Designing Turn-on Fluorescence Probes.ACS omega · 2024Article
- Ultrafast Spectroscopies of Nitrophenols and Nitrophenolates in Solution: From Electronic Dynamics and Vibrational Structures to Photochemical and Environmental Implications.Molecules (Basel, Switzerland) · 2023Article
- Excited-State Intramolecular Proton Transfer in 2-(2'-Hydroxyphenyl)pyrimidines: Synthesis, Optical Properties, and Theoretical Studies.ACS applied materials & interfaces · 2022Article
- Excited-State Intramolecular Proton Transfer Dyes with Dual-State Emission Properties: Concept, Examples and Applications.Molecules (Basel, Switzerland) · 2022Review
- Nonadiabatic quantum dynamics of the coherent excited state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline.Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology · 2021Article
- Intramolecular Hydrogen Bonding 2021.Molecules (Basel, Switzerland) · 2021Article
- How Substitution Combines with Non-Covalent Interactions to Modulate 1,4-Naphthoquinone and Its Derivatives Molecular Features-Multifactor Studies.International journal of molecular sciences · 2021Article
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Authors and funding
2 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The excited-state intramolecular proton transfer (ESIPT) phenomenon is nowadays widely acknowledged to play a crucial role in many photobiological and photochemical processes. It is an extremely fast transformation, often taking place at sub-100 fs timescales. While its experimental characterization can be highly challenging, a rich manifold of theoretical approaches at different levels is nowadays available to support and guide experimental investigations. In this perspective, we summarize the state-of-the-art quantum-chemical methods, as well as molecular- and quantum-dynamics tools successfully applied in ESIPT process studies, focusing on a critical comparison of their specific properties.
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