On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method

Ultrafast internal conversion in ethylene. II. Mechanisms and pathways for quenching and hydrogen elimination

(2012) T. K. Allison et al.   JOURNAL OF CHEMICAL PHYSICS

Multiconfigurational Ehrenfest approach to quantum coherent dynamics in large molecular systems

(2011) Dmitrii V. Shalashilin   FARADAY DISCUSSIONS

Cartesian coupled coherent states simulations: NenBr2 dissociation as a test case

(2011) Stewart K. Reed et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast internal conversion in ethylene. I. The excited state lifetime

(2011) H. Tao et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Rydberg States in the Photochemical Dynamics of Ethylene

(2011) Toshifumi Mori et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum dynamics with fermion coupled coherent states: Theory and application to electron dynamics in laser fields

(2011) Adam Kirrander et al.   PHYSICAL REVIEW A

The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation

(2010) B. Lasorne et al.   CHEMICAL PHYSICS

Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine

(2010) Dmitrii V. Shalashilin   JOURNAL OF CHEMICAL PHYSICS

Controlling the mechanism of fulvene S1/S0 decay: switching off the stepwise population transfer

(2010) David Mendive-Tapia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spin-boson model

(2009) Dmitrii V. Shalashilin   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Molecular Dynamics Simulations of the Energy Transfer between Building Blocks in a Phenylene Ethynylene Dendrimer†

(2009) Sebastian Fernandez-Alberti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory

(2009) Hongli Tao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Implementation of ab initio multiple spawning in the Molpro quantum chemistry package

(2008) Benjamin G. Levine et al.   CHEMICAL PHYSICS

Gaussian-based techniques for quantum propagation from the time-dependent variational principle: Formulation in terms of trajectories of coupled classical and quantum variables

(2008) Dmitrii V. Shalashilin et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set sampling in the method of coupled coherent states: Coherent state swarms, trains, and pancakes

(2008) Dmitrii V. Shalashilin et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast Dynamics and Coherent Oscillations in Ethylene and Ethylene-d4Excited at 162 nm

(2008) K. Kosma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems

(2008) G.A. Worth et al.   MOLECULAR PHYSICS

From coherent motion to localization: dynamics of the spin-boson model at zero temperature

(2008) Haobin Wang et al.   NEW JOURNAL OF PHYSICS