Non-Born–Oppenheimer electronic and nuclear wavepacket dynamics

Toward non-Born-Oppenheimer quantum chemistry

(2009) Kazuo Takatsuka   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Density matrix formulation of the nuclear-electronic orbital approach with explicit electron-proton correlation

(2008) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic electron wavepacket dynamics of molecules in an intense optical field: An ab initio electronic state study

(2008) Takehiro Yonehara et al.   JOURNAL OF CHEMICAL PHYSICS

Phase-space averaging and natural branching of nuclear paths for nonadiabatic electron wavepacket dynamics

(2008) Takehiro Yonehara et al.   JOURNAL OF CHEMICAL PHYSICS

Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories

(2008) David Bonhommeau et al.   JOURNAL OF CHEMICAL PHYSICS

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

Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry†

(2008) Sharon Hammes-Schiffer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photodynamics in Complex Environments:Ab InitioMultiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics†

(2008) Aaron M. Virshup et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory

(2008) Arindam Chakraborty et al.   PHYSICAL REVIEW LETTERS

Theoretical studies of proton-coupled electron transfer: Models and concepts relevant to bioenergetics

(2007) S HAMMESSCHIFFER et al.   COORDINATION CHEMISTRY REVIEWS