Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects

In situ spectroelectrochemical and theoretical study on the oxidation of a 4H-imidazole-ruthenium dye adsorbed on nanocrystalline TiO2 thin film electrodes

(2015) Ying Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A general time-dependent route to Resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects

(2014) Alberto Baiardi et al.   JOURNAL OF CHEMICAL PHYSICS

State-by-State Investigation of Destructive Interference in Resonance Raman Spectra of Neutral Tyrosine and the Tyrosinate Anion with the Simplified Sum-over-States Approach

(2014) Jerry B. Cabalo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analysis of the Resonant Raman Spectra of Viologens and of Their Radical Cations Using Range-Separated Hybrid Density Functionals

(2014) Julia Romanova et al.   Journal of Physical Chemistry C

Resonant Raman spectra of molecules with diradical character: multiconfigurational wavefunction investigation of neutral viologens

(2014) Julia Romanova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Franco Egidi et al.   Journal of Chemical Theory and Computation

Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory

(2013) Daniel W. Silverstein et al.   Journal of Chemical Theory and Computation

Duschinsky, Herzberg–Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene

(2013) Francisco J. Avila Ferrer et al.   Journal of Chemical Theory and Computation

Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect

(2013) Na Lin et al.   MOLECULAR PHYSICS

Analysis and characterization of coordination compounds by resonance Raman spectroscopy

(2012) Maria Wächtler et al.   COORDINATION CHEMISTRY REVIEWS

Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model

(2012) Taras Petrenko et al.   JOURNAL OF CHEMICAL PHYSICS

Vibronic coupling simulations for linear and nonlinear optical processes: Theory

(2012) Daniel W. Silverstein et al.   JOURNAL OF CHEMICAL PHYSICS

Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg–Teller Effects: Formalism and Its Realistic Applications

(2012) Huili Ma et al.   Journal of Chemical Theory and Computation

A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations

(2012) Stephan Kupfer et al.   Journal of Physical Chemistry C

Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg–Teller Effects

(2011) Fabrizio Santoro et al.   Journal of Chemical Theory and Computation

Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases

(2011) Dmitrij Rappoport et al.   Journal of Physical Chemistry Letters

Simulation of the resonance Raman intensities of a ruthenium–palladium photocatalyst by time dependent density functional theory

(2010) Julien Guthmuller et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding excited-state structure in metal polypyridyl complexes using resonance Raman excitation profiles, time-resolved resonance Raman spectroscopy and density functional theory

(2009) Raphael Horvath et al.   COORDINATION CHEMISTRY REVIEWS

Multimode simulation of dimer absorption spectra from first principles calculations: Application to the 3,4,9,10-perylenetetracarboxylic diimide dimer

(2009) Julien Guthmuller et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Julien Guthmuller et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of Absolute Resonance Raman Intensities: Vibronic Theory vs Short-Time Approximation

(2009) Krista A. Kane et al.   Journal of Physical Chemistry C

Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability

(2009) Abdelsalam Mohammed et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Resonance enhanced Raman scattering from the complex electric-dipole polarizability: A theoretical study on N2

(2008) Abdelsalam Mohammed et al.   CHEMICAL PHYSICS LETTERS

Resonance Raman Spectra and Raman Excitation Profiles of Rhodamine 6G from Time-Dependent Density Functional Theory

(2008) Julien Guthmuller et al.   CHEMPHYSCHEM

Resonance Raman Cross-Sections and Vibronic Analysis of Rhodamine 6G from Broadband Stimulated Raman Spectroscopy

(2008) Sangdeok Shim et al.   CHEMPHYSCHEM

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

(2008) Fabrizio Santoro et al.   JOURNAL OF CHEMICAL PHYSICS

Resonance Raman and Resonance Hyper-Raman Intensities: Structure and Dynamics of Molecular Excited States in Solution†

(2008) Anne Myers Kelley   JOURNAL OF PHYSICAL CHEMISTRY A

Resonance Raman Scattering of Rhodamine 6G as Calculated by Time-Dependent Density Functional Theory:  Vibronic and Solvent Effects

(2008) Julien Guthmuller et al.   JOURNAL OF PHYSICAL CHEMISTRY A