ArticleJournal of chemical theory and computation2021
In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Direct All-Atom Nonadiabatic Semiclassical Simulations for Electronic Absorption Spectroscopy of Organic Photovoltaic Non-Fullerene Acceptor in Solution.The journal of physical chemistry letters · 2025Article
- Time-Resolved Circular Dichroism in Molecules: Experimental and Theoretical Advances.Molecules (Basel, Switzerland) · 2024Review
- Non-Phenomenological Description of the Time-Resolved Emission in Solution with Quantum-Classical Vibronic Approaches-Application to Coumarin C153 in Methanol.Molecules (Basel, Switzerland) · 2023Article
- Limits and Prospects of Molecular Fingerprinting for Phenotyping Biological Systems Revealed throughAnalytical chemistry · 2023Article
- Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions.Journal of chemical theory and computation · 2023Article
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Authors and funding
14 authors.
Funding
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Abstract
Spectroscopy simulations are of paramount importance for the interpretation of experimental electronic spectra, the disentangling of overlapping spectral features, and the tracing of the microscopic origin of the observed signals. Linear and nonlinear simulations are based on the results drawn from electronic structure calculations that provide the necessary parameterization of the molecular systems probed by light. Here, we investigate the applicability of excited-state properties obtained from linear-response time-dependent density functional theory (TDDFT) in the description of nonlinear spectra by employing the pseudowavefunction approach and compare them with benchmarks from highly accurate RASSCF/RASPT2 calculations and with high temporal resolution experimental results. As a test case, we consider the prediction of femtosecond transient absorption and two-dimensional electronic spectroscopy of a perylene bisimide dye in solution. We find that experimental signals are well reproduced by both theoretical approaches, showing that the computationally cheaper TDDFT can be a suitable option for the simulation of nonlinear spectroscopy of molecular systems that are too large to be treated with higher-level RASSCF/RASPT2 methods.
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Registered trials
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