ReviewMolecules (Basel, Switzerland)2021
Application of TD-DFT Theory to Studying Porphyrinoid-Based Photosensitizers for Photodynamic Therapy: A Review.
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 9 papers.
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Who cites it
9 citing papers in PubMed.
- Assessment of Double-Hybrid Functionals for the Vertical Excitation Energies of Porphyrins.Molecules (Basel, Switzerland) · 2026Article
- Self-passivated bilayer black phosphorus QDs based multifunctional nanoparticles for tumor immune reprogramming.Materials today. Bio · 2026Article
- Conceptual density functional theory in drug discovery: an overview.Journal of molecular modeling · 2025Review
- Akamptisomerism as a Switching Element: Substituent Effects on Bond Angle Reflection and Photophysical Properties of B-O-B Porphyrins.Inorganic chemistry · 2025Article
- Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations.International journal of molecular sciences · 2025Review
- Thermal and Photochemical Reactions of Organosilicon Compounds.Molecules (Basel, Switzerland) · 2025Review
- Tuning the Performance of Metalloporphyrin-Based Pressure-Sensitive Paints through the Nature of the Central Metal Ion.ACS omega · 2024Article
- Porphyrin photosensitizer molecules as effective medicine candidates for photodynamic therapy: electronic structure information aided design.RSC advances · 2024Article
- Study of the electronic effect and quantitative spectra predictions ofRSC advances · 2023Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
An important focus for innovation in photodynamic therapy (PDT) is theoretical investigations. They employ mostly methods based on Time-Dependent Density Functional Theory (TD-DFT) to study the photochemical properties of photosensitizers. In the current article we review the existing state-of-the-art TD-DFT methods (and beyond) which are employed to study the properties of porphyrinoid-based systems. The review is organized in such a way that each paragraph is devoted to a separate aspect of the PDT mechanism, e.g., correct prediction of the absorption spectra, determination of the singlet-triplet intersystem crossing, and interaction with molecular oxygen. Aspects of the calculation schemes are discussed, such as the choice of the most suitable functional and inclusion of a solvent. Finally, quantitative structure-activity relationship (QSAR) methods used to explore the photochemistry of porphyrinoid-based systems are discussed.
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