On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

The IPEA dilemma in CASPT2

(2017) J. Patrick Zobel et al.   Chemical Science

A Gaussian Wave Packet Propagation Approach to Vibrationally Resolved Optical Spectra at Non-Zero Temperatures

(2016) Ch. Sridhar Reddy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Finite temperature vibronic spectra of harmonic surfaces: a time-dependent coupled cluster approach

(2015) Ch. Sridhar Reddy et al.   MOLECULAR PHYSICS

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

(2014) Dennis Barton et al.   JOURNAL OF CHEMICAL PHYSICS

Vibronic spectra of organic electronic chromophores

(2014) Azzam Charaf-Eddin et al.   RSC Advances

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

Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

(2013) Mario Barbatti et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2012) Rachel Crespo-Otero et al.   THEORETICAL CHEMISTRY ACCOUNTS

The electronic states of pyrimidine studied by VUV photoabsorption and electron energy-loss spectroscopy

(2010) F. Ferreira da Silva et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2010) Mario Barbatti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS