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

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

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

General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects

(2013) Alberto Baiardi et al.   Journal of Chemical Theory and Computation

Time-Dependent Density Functional Methods for Raman Spectra in Open-Shell Systems

(2013) Fredy W. Aquino et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigation of Linear and Nonlinear Raman Scattering for Isotopologues of Ru(bpy)32+

(2013) Daniel W. Silverstein et al.   Journal of Physical Chemistry C

Vibrationally resolved absorption, emission and resonance Raman spectra of diamondoids: a study based on time-dependent correlation functions

(2013) Shiladitya Banerjee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis and characterization of coordination compounds by resonance Raman spectroscopy

(2012) Maria Wächtler et al.   COORDINATION CHEMISTRY REVIEWS

Vibronic coupling simulations for linear and nonlinear optical processes: Theory

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

Resonance Raman and vibronic absorption spectra with Duschinsky rotation from a time-dependent perspective: Application to β-carotene

(2012) Shiladitya Banerjee et al.   JOURNAL OF CHEMICAL PHYSICS

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

(2012) Julien Bloino et al.   Journal of Chemical Theory and Computation

Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra

(2012) Francisco José Avila Ferrer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Characterization of Low Energy Charge Transfer Transitions in (terpyridine)(bipyridine)Ruthenium(II) Complexes and their Cyanide-Bridged Bi- and Tri-Metallic Analogues

(2011) Chia-Nung Tsai et al.   INORGANIC CHEMISTRY

Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance

(2011) Jie Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation

(2011) Jie Liu et al.   JOURNAL OF CHEMICAL PHYSICS

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

Ground-state properties of ruthenium(II) and osmium(II) tin trihydride complexes: A DFT study

(2011) Marco Bortoluzzi et al.   POLYHEDRON

General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

(2010) Julien Bloino et al.   Journal of Chemical Theory and Computation

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

Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

(2009) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

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

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

Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model

(2008) Vincenzo Barone et al.   CHEMICAL PHYSICS LETTERS

A new method to calculate Franck–Condon factors of multidimensional harmonic oscillators including the Duschinsky effect

(2008) Jia-Lin Chang   JOURNAL OF CHEMICAL PHYSICS

Ab initio spectroscopy and photoinduced cooling of the trans-stilbene molecule

(2008) Jörg Tatchen et al.   JOURNAL OF CHEMICAL PHYSICS

Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case

(2008) Julien Bloino et al.   JOURNAL OF CHEMICAL PHYSICS

Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals

(2008) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronicg-Tensors

(2008) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

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