ArticleChemical science2023
Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?
Article in Chemical science, 2023. 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.
- Lead(II) Imides: A New Family of Photoluminescent Heavy Main-Group Compounds With Oxidatively Induced Nitrene Reactivity.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- How Structural Subtleties Modulate Excited-State Lifetimes in Cyclometalated Cobalt(III) Complexes: Nonadiabatic Molecular Dynamics Study.Journal of computational chemistry · 2026Article
- Benchmarking Structures and UV-Vis Spectra of Iron Complexes Against Experimental Data.The journal of physical chemistry. A · 2025Article
- Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics.Journal of chemical theory and computation · 2025Review
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
- Simulation of Ultrafast Excited-State Dynamics in Fe(II) Complexes: Assessment of Electronic Structure Descriptions.Journal of chemical theory and computation · 2025Article
- Controlling the Photophysical Properties of a Series of Isostructural dJournal of the American Chemical Society · 2024Article
- Photodynamics of the Molecular Ruby [Cr(ddpd)Molecules (Basel, Switzerland) · 2023Article
- Pseudo-Octahedral Iron(II) Complexes with Near-Degenerate Charge Transfer and Ligand Field States at the Franck-Condon Geometry.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
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Authors and funding
8 authors.
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Abstract
Density functional theory is an efficient computational tool to investigate photophysical and photochemical processes in transition metal complexes, giving invaluable assistance in interpreting spectroscopic and catalytic experiments. Optimally tuned range-separated functionals are particularly promising, as they were created to address some of the fundamental deficiencies present in approximate exchange-correlation functionals. In this paper, we scrutinize the selection of optimally tuned parameters and its influence on the excited state dynamics, using the example of the iron complex [Fe(cpmp)
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