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Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes

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Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes

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Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Structure and dynamics of liquid water from ab initio molecular dynamics - Comparison of BLYP, PBE and revPBE density functionals with and without van der Waals corrections

Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation

Structure-Correlation Principles Connecting Ground State Properties and Reaction Barrier Heights for the Cope Rearrangement of Semibullvalenes

Local control theory in trajectory-based nonadiabatic dynamics

Photophysics and Photochemistry from First Principles

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond

Electron Localization Dynamics in the Triplet Excited State of Ru(bpy)3]2+ in Aqueous Solution

Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach