Mario Barbatti

TL;DR: The N ewton -X program package as mentioned in this paper is based on Tully's surface hopping approach and can be used to perform both adiabatic and nonadiabatic simulations.

TL;DR: This review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years, and stresses the relations between approaches and their domains of application.

TL;DR: Newton‐X can perform nonadiabatic dynamics using Columbus, Turbomole, Gaussian, and Gamess program packages with multireference configuration interaction, multiconfigurational self‐consistent field, time‐dependent density functional theory, and other methods.

TL;DR: The trajectory surface hopping (TSH) method as discussed by the authors is a general methodology for dynamics propagation of nonadiabatic systems, which is based on the hypothesis that the time evolution of a wave packet through a potential energy branching region can be approximated by an ensemble of independent semiclassical trajectories stochastically distributed among the branched surfaces.

TL;DR: In this paper, a comprehensive effort in photodynamical ab initio simulations of the ultrafast deactivation pathways for all five nucleobases adenine, guanine, cytosine, thymine, and uracil is reported.