Influence of the active space on CASSCF nonadiabatic dynamics simulations

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

(2010) Mario Barbatti et al.   CHEMICAL PHYSICS

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

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

Are the five natural DNA/RNA base monomers a good choice from natural selection?

(2009) Luis Serrano-Andrés et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS

Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method†

(2009) Roland Mitrić et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photoinduced Nonadiabatic Dynamics of Pyrimidine Nucleobases: On-the-Fly Surface-Hopping Study with Semiempirical Methods

(2009) Zhenggang Lan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

(2008) Jiri Pittner et al.   CHEMICAL PHYSICS

Excited-State Dynamics of Cytosine Reveal Multiple Intrinsic Subpicosecond Pathways

(2008) Hanneli R. Hudock et al.   CHEMPHYSCHEM

Nonradiative Deexcitation Dynamics of 9H-Adenine: An OM2 Surface Hopping Study

(2008) E. Fabiano et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics

(2008) Mario Barbatti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonadiabatic excited-state dynamics of polar π-systems and related model compounds of biological relevance

(2008) Mario Barbatti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS