ArticleJournal of chemical theory and computation2019
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics.
Article in Journal of chemical theory and computation, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 76 papers.
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Who cites it
76 citing papers in PubMed.
- Photoacidity and ESIPT in luteolin: acidity-vibrational frequency relationships across electronic states.RSC advances · 2026Article
- Predicting room temperature phosphorescence of new organic molecules by combining physical models and data-driven methods.Chemical science · 2026Article
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- Carbene Analogues of Group 15: Reduction of s-Hydrindacene-Based Chloropnictogenium Ions To Access an Antimony Hydride Monocation and a Trinuclear Bismuth Dication.Journal of the American Chemical Society · 2026Article
- Polymorph-Dependent Photophysics of Blue-Emitting Brominated Organic Crystals.ACS applied optical materials · 2026Article
- Vibrationally Induced Resonances in Lasing.The journal of physical chemistry letters · 2026Article
- Photophysical Properties of Free, Zinc‑, and Pyridine- Chlorin e6 Trimethyl Ester: A Computational Study with Vibrational Effects.ACS omega · 2026Article
- Light-Assisted Akamptisomerization: Excited-State Bond-Angle Reflection (ESBAR) as a Molecular Photoswitching Element in BInorganic chemistry · 2026Article
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- Influence of Imidazole Substituent Bulkiness on [CuI(PPhACS omega · 2026Article
- Polymer matrix drives thermal stimulation-caused dynamic phosphorescence in dispersed chromophores.Nature communications · 2026Article
- Inverse Molecular Design for the Discovery of Organic Energy Transfer Photocatalysts: Bridging Global and Local Chemical Space Exploration.Journal of the American Chemical Society · 2026Article
- Photophysical Processes of Porphyrin and Corrin Complexes with Nickel and Palladium.International journal of molecular sciences · 2026Article
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- How to Use Quantum Chemistry for Analyzing Mass Spectrometry Data.Mass spectrometry (Tokyo, Japan) · 2026Review
- Photoreactivity of Norrish Type Photoinitiators for 3D Laser Printing via First Principles Calculations.Macromolecular rapid communications · 2025Article
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- A Thorough Understanding of Methylrhodium(III)-Porphyrin Photophysics: A DFT/TDDFT Study.Molecules (Basel, Switzerland) · 2025Article
16 more citing papers are in PubMed but not listed here.
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Authors and funding
4 authors.
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No grant is acknowledged in the PubMed record.
Abstract
In this work, we present a general method for predicting phosphorescence rates and spectra for molecules using time-dependent density functional theory (TD-DFT) and a path integral approach for the dynamics that relies on the harmonic oscillator approximation for the nuclear movement. We first discuss the theory involved in including spin-orbit coupling (SOC) among singlet and triplet excited states and then how to compute the corrected transition dipole moments and phosphorescence rates. We investigate the dependence of these rates on some TD-DFT parameters, such as the nature of the functional, the number of roots, and the Tamm-Dancoff approximation. After that, we evaluate the effect of different SOC integral schemes and show that our best method is applicable to a large number of systems with different excited state characters.
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