Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

Cr(CO)6 photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation

(2011) Rachel Crespo-Otero et al.   JOURNAL OF CHEMICAL PHYSICS

Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. I. Photoabsorption

(2011) Ondřej Svoboda et al.   JOURNAL OF CHEMICAL PHYSICS

The role of tautomers in the UV absorption of urocanic acid

(2011) Mario Barbatti   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study of the excitation spectrum of azomethane

(2010) Péter G. Szalay et al.   CHEMICAL PHYSICS

A Multireference Coupled-Cluster Study of Electronic Excitations in Furan and Pyrrole†

(2010) Xiangzhu Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules

(2010) Yingli Niu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS

(2010) VLADIMÍR LUKEŠ et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

The UV absorption of nucleobases: semi-classical ab initio spectra simulations

(2010) Mario Barbatti et al.   PHYSICAL CHEMISTRY 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

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

On the nature of the π → π* ionic excited states: The V state of ethene as a prototype

(2008) Celestino Angeli   JOURNAL OF COMPUTATIONAL CHEMISTRY

UV Fourier transform absorption cross sections of benzene, toluene, meta-, ortho-, and para-xylene

(2008) Sophie Fally et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER