ArticleJournal of chemical theory and computation2014
A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects.
Article in Journal of chemical theory and computation, 2014. 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.
- Black-Box Simulations of Anharmonic Vibrational Chiroptical Spectra: Problems with Property Third Derivatives and the Solvent.Journal of chemical theory and computation · 2025Article
- Extensive TDDFT Benchmark Study of the Resonance Raman Spectra of Lumiflavin.Journal of computational chemistry · 2025Article
- Signatures of a Conical Intersection in Two-Dimensional Spectra of a Red-Absorbing Squaraine Dye.Journal of the American Chemical Society · 2025Article
- Modeling Raman Spectra in Complex Environments: From Solutions to Surface-Enhanced Raman Scattering.The journal of physical chemistry letters · 2025Review
- Selective excitation of vibrations in a single molecule.Nature communications · 2024Article
- The Role of Hydrogen Bonding in the Raman Spectral Signals of Caffeine in Aqueous Solution.Molecules (Basel, Switzerland) · 2024Article
- Article
- Computational Design of Molecular Probes for Electronic Preresonance Raman Scattering Microscopy.The journal of physical chemistry. B · 2023Article
- UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling Applied to Doxorubicin Intercalated into DNA.Journal of chemical information and modeling · 2023Article
- Time Resolved Raman Scattering of Molecules: A Quantum Mechanics Approach with Stochastic Schroedinger Equation.The journal of physical chemistry. A · 2022Article
- Amide Spectral Fingerprints are Hydrogen Bonding-Mediated.The journal of physical chemistry letters · 2022Article
- Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman.Molecules (Basel, Switzerland) · 2022Article
- General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups.Journal of chemical theory and computation · 2021Article
- Single-molecule resonance Raman effect in a plasmonic nanocavity.Nature nanotechnology · 2020Article
- Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye.Frontiers in chemistry · 2020Article
- Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.Journal of chemical theory and computation · 2017Article
- Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.Journal of chemical theory and computation · 2016Article
- Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases.Physical chemistry chemical physics : PCCP · 2016Article
- General formulation of vibronic spectroscopy in internal coordinates.The Journal of chemical physics · 2016Article
- Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3](2+) as a case study.Dalton transactions (Cambridge, England : 2003) · 2014Article
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4 authors.
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Abstract
We present an effective time-independent implementation to model vibrational resonance Raman (RR) spectra of medium-large molecular systems with the inclusion of Franck-Condon (FC) and Herzberg-Teller (HT) effects and a full account of the possible differences between the harmonic potential energy surfaces of the ground and resonant electronic states. Thanks to a number of algorithmic improvements and very effective parallelization, the full computations of fundamentals, overtones, and combination bands can be routinely performed for large systems possibly involving more than two electronic states. In order to improve the accuracy of the results, an effective inclusion of the leading anharmonic effects is also possible, together with environmental contributions under different solvation regimes. Reduced-dimensionality approaches can further enlarge the range of applications of this new tool. Applications to imidazole, pyrene, and chlorophyll
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