ArticleThe journal of physical chemistry letters2023
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Article
- Acid- and Nucleophile-Gated Photoisomerization of Phosphaindirubin.Angewandte Chemie (International ed. in English) · 2026Article
- Photochemical Deracemization of Chromanes and its Application to the Synthesis of Enantiopure Bioactive Compounds.Angewandte Chemie (International ed. in English) · 2026Article
- The Effect of Aldehyde and Carboxylic Acid Substitution on the Isomerization of Hemithioindigo Photoswitches.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Computational Study on the Dynamics of a Bis(benzoxazole)-Based Overcrowded Alkene.The journal of physical chemistry. A · 2025Article
- Probing the Hidden Photoisomerization of a Symmetric Phosphaalkene Switch.Angewandte Chemie (International ed. in English) · 2025Article
Corrections and comments
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Authors and funding
2 authors.
Funding
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Abstract
The automated exploration and identification of minimum energy conical intersections (MECIs) is a valuable computational strategy for the study of photochemical processes. Due to the immense computational effort involved in calculating non-adiabatic derivative coupling vectors, simplifications have been introduced focusing instead on minimum energy crossing points (MECPs), where promising attempts were made with semiempirical quantum mechanical methods. A simplified treatment for describing crossing points between almost arbitrary diabatic states based on a non-self-consistent extended tight-binding method, GFN0-xTB, is presented. Involving only a single diagonalization of the Hamiltonian, the method can provide energies and gradients for multiple electronic states, which can be used in a derivative coupling-vector-free scheme to calculate MECPs. By comparison with high-lying MECIs of benchmark systems, it is demonstrated that the identified geometries are good starting points for further MECI refinement with
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Registered trials
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