Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod et al.   CHEMPHYSCHEM

Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod et al.   CHIMIA

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

(2013) Basile F. E. Curchod et al.   JOURNAL OF CHEMICAL PHYSICS

Excited State Dynamics with Quantum Trajectories

(2012) Basile F. E. Curchod et al.   CHIMIA

Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water

(2011) Ivano Tavernelli et al.   CHEMICAL PHYSICS

Fundamental Approaches to Nonadiabaticity: Toward a Chemical Theory beyond the Born–Oppenheimer Paradigm

(2011) Takehiro Yonehara et al.   CHEMICAL REVIEWS

SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

(2011) Martin Richter et al.   Journal of Chemical Theory and Computation

Exploring dynamical electron theory beyond the Born–Oppenheimer framework: from chemical reactivity to non-adiabatically coupled electronic and nuclear wavepackets on-the-fly under laser field

(2011) Kazuo Takatsuka et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations

(2011) Basile F. E. Curchod et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local control theory in trajectory-based nonadiabatic dynamics

(2011) Basile F. E. Curchod et al.   PHYSICAL REVIEW A

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

(2010) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Local control of multidimensional dynamics

(2010) T. J. Penfold et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2010) Ivano Tavernelli et al.   PHYSICAL REVIEW A

On nonadiabatic coupling vectors in time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic coupling vectors within linear response time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths

(2009) Ivano Tavernelli et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

On-the-Fly, Electric-Field-Driven, Coupled Electron−Nuclear Dynamics

(2008) Garth A. Jones et al.   JOURNAL OF PHYSICAL CHEMISTRY A