Surface hopping trajectory simulations with spin-orbit and dynamical couplings

Nonadiabatic ab initio molecular dynamics including spin–orbit coupling and laser fields

(2011) Philipp Marquetand et al.   FARADAY DISCUSSIONS

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

Nonadiabatic quantum dynamics in O(3P)+H2→OH+H: A revisited study

(2011) Boran Han et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Gradients for configuration interaction energies with spin-orbit coupling in a semiempirical framework

(2011) Giovanni Granucci et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Semiempirical Hamiltonian for Simulation of Azobenzene Photochemistry

(2011) Teresa Cusati et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intersystem Crossing in the1nπ* and1ππ* States

(2011) Masaaki Baba   JOURNAL OF PHYSICAL CHEMISTRY A

Excited-State Dynamics in 6-Thioguanosine from the Femtosecond to Microsecond Time Scale

(2011) Christian Reichardt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Three-State Trajectory Surface Hopping Studies of the Photodissociation Dynamics of Formaldehyde on ab Initio Potential Energy Surfaces

(2011) Bina Fu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ultrafast Decay of the Excited Singlet States of Thioxanthone by Internal Conversion and Intersystem Crossing

(2010) Gonzalo Angulo et al.   CHEMPHYSCHEM

Communications: Direct dynamics study of the O(P3)+C2H2 reaction: Contribution from spin nonconserving route

(2010) Karunamoy Rajak et al.   JOURNAL OF CHEMICAL PHYSICS

Including quantum decoherence in surface hopping

(2010) Giovanni Granucci et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics of the O + CN Reaction and N + CO Scattering on Two Coupled Surfaces†

(2009) Erik Abrahamsson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mixed Quantum-Classical Study of Nonadiabatic Dynamics in the O(3P2,1,0,1D2) + H2Reaction

(2009) Bin Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr+

(2008) Rosendo Valero et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Trajectory Surface Hopping Study of the O(3P) + Ethylene Reaction Dynamics†

(2007) Wenfang Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY A