Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations

Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinates

(2013) Jan P. Götze et al.   JOURNAL OF CHEMICAL PHYSICS

Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

(2013) Javier Cerezo et al.   Journal of Chemical Theory and Computation

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation

(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

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

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

(2012) Thomas Weymuth et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Generating Function Approach to the Calculation of Spectral Band Shapes of Free-Base Chlorin Including Duschinsky and Herzberg–Teller Effects

(2012) Raffaele Borrelli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Resonance Raman Spectra of Spheroidene Revisited with a First-Principles Approach

(2011) Jelle M. Boereboom et al.   CHEMPHYSCHEM

First-principles calculation of electronic spectra of light-harvesting complex II

(2011) Carolin König et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

State-selective optimization of local excited electronic states in extended systems

(2010) Arseny Kovyrshin et al.   JOURNAL OF CHEMICAL PHYSICS

General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

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

Intensity-Carrying Modes in Raman and Raman Optical Activity Spectroscopy

(2009) Sandra Luber et al.   CHEMPHYSCHEM

Intensity Tracking for Vibrational Spectra of Large Molecules

(2009) Karin Kiewisch et al.   CHIMIA

Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra

(2009) Fabrizio Santoro et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Intensity tracking for theoretical infrared spectroscopy of large molecules

(2009) Sandra Luber et al.   JOURNAL OF CHEMICAL PHYSICS

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

Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study

(2009) T Petrenko et al.   NEW JOURNAL OF PHYSICS

Selective calculation of high-intensity vibrations in molecular resonance Raman spectra

(2008) Karin Kiewisch et al.   JOURNAL OF CHEMICAL PHYSICS

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