(Q57402128)

Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics

21 January 2018

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Insights for light-driven molecular devices from ab initio multiple spawning excited-state dynamics of organic and biological chromophores.

21 January 2018

1 reference

A natural decay of mixing algorithm for non-Born–Oppenheimer trajectories

21 January 2018

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Introductory lecture: nonadiabatic effects in chemical dynamics.

21 January 2018

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Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories.

21 January 2018

1 reference

Non-Born-Oppenheimer Liouville-von Neumann Dynamics. Evolution of a Subsystem Controlled by Linear and Population-Driven Decay of Mixing with Decoherent and Coherent Switching.

21 January 2018

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The quenching of Na(3 2P) by H2: Interactions and dynamics

21 January 2018

1 reference

Dihydroazulene/vinylheptafulvene photochromism: a model for one-way photochemistry via a conical intersection

21 January 2018

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Nonadiabatic Car-Parrinello molecular dynamics.

21 January 2018

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Ab initio excited-state dynamics of the photoactive yellow protein chromophore

21 January 2018

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Ab initio study of ultrafast photochemical reaction dynamics of phenol blue.

21 January 2018

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Non-Born−Oppenheimer Molecular Dynamics

21 January 2018

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What is the best semiclassical method for photochemical dynamics of systems with conical intersections?

21 January 2018

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Quantum mechanism in the photodissociation of NaFH complex: a challenge to semiclassical analysis

21 January 2018

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Potential energy surfaces of NaFH

21 January 2018

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Erratum: “Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study” [J. Chem. Phys. 115, 7945 (2001)]

21 January 2018

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The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations

21 January 2018

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Critical appraisal of the fewest switches algorithm for surface hopping.

21 January 2018

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Erratum: “Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions” [J. Chem. Phys. 116, 5424 (2002)]

21 January 2018

1 reference

Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations

21 January 2018

1 reference

Electronic decoherence time for non-Born-Oppenheimer trajectories

21 January 2018

1 reference