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Duschinsky, Herzberg–Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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The Raman effect : a unified treatment of the theory of raman scattering by molecules
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Time‐Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems
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Ab initio calculations of the ultraviolet resonance Raman spectra of uracil
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Transform method in resonance Raman scattering with quadratic Franck–Condon and Herzberg–Teller interactions
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Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra
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Multi Dimensional Quantum Dynamics
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A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase
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Shortening scattering duration by detuning purifies Raman spectra of complex systems
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The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets
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Resonance Raman Intensities and Charge-Transfer Reorganization Energies
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Quantum Mechanical Continuum Solvation Models
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Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies
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Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg–Teller Effects
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Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg–Teller Effects: Formalism and Its Realistic Applications
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Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation
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Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems
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Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations
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General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
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Simple aspects of Raman scattering
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Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes
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Resonance Raman Scattering of Rhodamine 6G as Calculated by Time-Dependent Density Functional Theory: Vibronic and Solvent Effects
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Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory
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Theory for Vibrationally Resolved Two-Photon Circular Dichroism Spectra. Application to (R)-(+)-3-Methylcyclopentanone
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Calculation of Absolute Resonance Raman Intensities: Vibronic Theory vs Short-Time Approximation
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Investigation of the Resonance Raman Spectra and Excitation Profiles of a Monometallic Ruthenium(II) [Ru(bpy)2(HAT)]2+ Complex by Time-Dependent Density Functional Theory
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Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality
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Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
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Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra
inferredcites →https://doi.org/10.1063/1.1697371openalex-snapshot
Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory
inferredcites →https://doi.org/10.1063/1.1824881openalex-snapshot
Anharmonic vibrational properties by a fully automated second-order perturbative approach
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Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives
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Semiempirical hybrid density functional with perturbative second-order correlation
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Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
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Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
inferredcites →https://doi.org/10.1063/1.2790907openalex-snapshot
Time dependent density functional theory investigation of the resonance Raman properties of the julolidinemalononitrile push-pull chromophore in various solvents
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Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study
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Selective calculation of high-intensity vibrations in molecular resonance Raman spectra
inferredcites →https://doi.org/10.1063/1.3300069openalex-snapshot
Enhancement and de-enhancement effects in vibrational resonance Raman optical activity
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Calculations of resonance Raman spectra of conjugated molecules
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Time-dependent theory of Raman scattering
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Temperature effects in the time-correlator theory of resonance Raman scattering
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Diagrammatic theory of temperature-dependent resonance Raman scattering from polyatomic systems with general harmonic potential surfaces
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Ultraviolet resonance Raman study of the pyrene S4, S3, and S2 excited electronic states
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General transform technique including mode mixing and non-Condon coupling in resonance Raman scattering
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Coherent state-based generating function approach for Franck–Condon transitions and beyond
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