ArticleJournal of chemical theory and computation2021
Surface Hopping Dynamics with the Frenkel Exciton Model in a Semiempirical Framework.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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16 citing papers in PubMed, 35 citations in OpenAlex.
- The Newton-X platform for mixed quantum-classical dynamics.Physical chemistry chemical physics : PCCP · 2026Article
- Article
- Molecular excitons in arylazopyrazole aggregates: a quantum chemical study.Scientific reports · 2026Article
- Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals.Journal of chemical theory and computation · 2026Article
- Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations.Journal of chemical theory and computation · 2025Article
- Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions.Journal of chemical theory and computation · 2025Article
- Efficient Excitonic Configuration Interaction for Large-Scale Multichromophoric Systems Using the Resolution-of-Identity Approximation.The journal of physical chemistry letters · 2025Article
- Machine learning photodynamics decode multiple singlet fission channels in pentacene crystal.Nature communications · 2025Article
- Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method.The journal of physical chemistry. B · 2025Article
- The Role of Double Excitations in Exciton Dynamics of Multiazobenzenes: Trisazobenzenophane as a Test Case.The journal of physical chemistry letters · 2024Article
- Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model.Journal of chemical theory and computation · 2024Article
- Visible Light Induced Exciton Dynamics andACS omega · 2024Article
- Ultrafast excited-state dynamics of Luteins in the major light-harvesting complex LHCII.Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology · 2024Article
- The nature of carotenoid S* state and its role in the nonphotochemical quenching of plants.Nature communications · 2024Article
- Surface hopping modeling of charge and energy transfer in active environments.Physical chemistry chemical physics : PCCP · 2023Review
- Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.Journal of chemical theory and computation · 2022Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present an implementation of the Frenkel exciton model in the framework of the semiempirical floating occupation molecular orbitals-configuration interaction (FOMO-CI) electronic structure method, aimed at simulating the dynamics of multichromophoric systems, in which excitation energy transfer can occur, by a very efficient approach. The nonadiabatic molecular dynamics is here dealt with by the surface hopping method, but the implementation we proposed is compatible with other dynamical approaches. The exciton coupling is computed either exactly, within the semiempirical approximation considered, or by resorting to transition atomic charges. The validation of our implementation is carried out on the
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