ReviewThe journal of physical chemistry letters2023
Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory.
Review 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 22 papers.
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Who cites it
22 citing papers in PubMed.
- Benchmarking electronic-structure methods for nonadiabatic dynamics in a propeller-shaped molecular rotor: insights into conical intersections.Faraday discussions · 2026Article
- Benchmark Reference Data and Computational Protocols for Predicting Excitation Energies of Thioindigoid Photoswitches.Journal of computational chemistry · 2026Article
- Design Rules for Tuning Thermal Lifetimes of Arylazopyrazole Photoswitches.ACS central science · 2026Article
- Limitations of MRSF-TDDFT for Applications in Photochemistry.The journal of physical chemistry letters · 2026Article
- Modeling Xanthophyll Excited States via Cost-Effective Quantum Chemistry methods and Property-Based Diabatization.Journal of chemical theory and computation · 2026Article
- The Newton-X platform for mixed quantum-classical dynamics.Physical chemistry chemical physics : PCCP · 2026Article
- Unraveling Solvent-Independent Excited State Proton Transfer Dynamics in Sterically Substituted Photoactive Systems.The journal of physical chemistry letters · 2026Article
- Complex and Unusual Excited-State Relaxation Dynamics of 9,9'-Bifluorenylidene Revealed by Comprehensive Time-Resolved Spectroscopy and MRSF-TDDFT Calculations.The journal of physical chemistry letters · 2026Article
- Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients.Chemical science · 2026Article
- Density functional theory-accelerated design of perovskite quantum dots: unlocking atomic-level control for next-generation optoelectronics and sensors.RSC advances · 2025Review
- Slater-Condon Rules and Spin-Orbit Couplings: 2‑(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a Test Case.ACS omega · 2025Article
- A fragment based approach towards curating, comparing and developing machine learning models applied in photochemistry.Chemical science · 2025Article
- On the Role of Electronic Correlation and State-Specific Environment Polarization in Singlet-Triplet Gap Inversion.Journal of computational chemistry · 2025Article
- Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design.Chemical reviews · 2025Review
- Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K's Multifaceted Approach.The journal of physical chemistry. A · 2025Article
- Describing Excited States of Covalently Connected Crystals with Cluster and Embedded Cluster Approaches: Challenges and Solutions.Journal of chemical theory and computation · 2025Article
- Tipping the ultrafast photochemical balance of cis-stilbene.Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology · 2025Article
- Simulating the Energy Capture Process in Push-Pull Norbornadiene-Quadricyclane Photoswitches.The journal of physical chemistry letters · 2025Article
- Probing the Hidden Photoisomerization of a Symmetric Phosphaalkene Switch.Angewandte Chemie (International ed. in English) · 2025Article
- Expanding Horizons in Quantum Chemical Studies: The Versatile Power of MRSF-TDDFT.Accounts of chemical research · 2025Article
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4 authors.
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Abstract
The density functional theory (DFT) and linear response (LR) time-dependent (TD)-DFT are of the utmost importance for routine computations. However, the single reference formulation of DFT suffers in the description of open-shell singlet systems such as diradicals and bond-breaking. LR-TDDFT, on the other hand, finds difficulties in the modeling of conical intersections, doubly excited states, and core-level excitations. In this Perspective, we demonstrate that many of these limitations can be overcome by recently developed mixed-reference (MR) spin-flip (SF)-TDDFT, providing an alternative yet accurate route for such challenging situations. Empowered by the practicality of the LR formalism, it is anticipated that MRSF-TDDFT can become one of the major workhorses for general routine tasks.
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