(Q57402191)

Ultrafast temporary charge transfer in pyrrolidinyl-benzonitrile and pyrrolyl-benzonitrile in the gas phase.

21 January 2018

1 reference

Photodissociation dynamics of pyrrole: evidence for mode specific dynamics from conical intersections.

21 January 2018

1 reference

Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules

21 January 2018

1 reference

Marching along ridges. An extrapolatable approach to locating conical intersections.

21 January 2018

1 reference

A double many‐body expansion of the two lowest‐energy potential surfaces and nonadiabatic coupling for H3

21 January 2018

1 reference

Structure of the intersection space associated with ZIE photoisomerization of retinal in rhodopsin proteins

21 January 2018

1 reference

A new diabatic representation of the coupled potential energy surfaces for Na(3p 2P)+H2→Na(3s 2S)+H2 or NaH+H

21 January 2018

1 reference

Potential energy surfaces of NaFH

21 January 2018

1 reference

Coupled quasidiabatic potential energy surfaces for LiFH

21 January 2018

1 reference

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

21 January 2018

1 reference

Nonadiabatic Car-Parrinello molecular dynamics.

21 January 2018

1 reference

Energy transfer through exciplex funnel states

21 January 2018

1 reference

Partial widths of feshbach funnel resonances in the Na(3p) � H2 exciplex

21 January 2018

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Funnel states as mediators of Born-Oppenheimer breakdown in reactions at an avoided crossing

21 January 2018

1 reference

Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings?

21 January 2018

1 reference

Time-dependent quantum wave-packet description of the 1pi sigma* photochemistry of pyrrole.

21 January 2018

1 reference

Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer

21 January 2018

1 reference

Test of Trajectory Surface Hopping Against Accurate Quantum Dynamics for an Electronically Nonadiabatic Chemical Reaction

21 January 2018

1 reference

Trajectory‐surface‐hopping study of Na(3p 2P) +H2 → Na(3s 2S)+H2(v′, j′, θ)

21 January 2018

1 reference

Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics

21 January 2018

1 reference

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

21 January 2018

1 reference

Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions

21 January 2018

1 reference

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

21 January 2018

1 reference

Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.

21 January 2018

1 reference

Introductory lecture: nonadiabatic effects in chemical dynamics

21 January 2018

1 reference

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

21 January 2018

1 reference

Non-Adiabatic Crossing of Energy Levels

21 January 2018

1 reference

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

21 January 2018

1 reference

Conditions for the definition of a strictly diabatic electronic basis for molecular systems

21 January 2018

1 reference

On the nonexistence of strictly diabatic molecular electronic bases

21 January 2018

1 reference

Properties of nonadiabatic couplings and the generalized Born–Oppenheimer approximation

21 January 2018

1 reference

Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

21 January 2018

1 reference

Variational reactive scattering calculations: computational optimization strategies

21 January 2018

1 reference

Intersection of potential energy surfaces in polyatomic molecules

21 January 2018

1 reference

The Intersection of Potential Energy Surfaces in Polyatomic Molecules

21 January 2018

1 reference

On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei

21 January 2018

1 reference

Quantal Phase Factors Accompanying Adiabatic Changes

21 January 2018

1 reference

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

21 January 2018

1 reference

Pointer basis of quantum apparatus: Into what mixture does the wave packet collapse?

21 January 2018

1 reference

Classical S matrix: numerical applications to classically allowed chemical reactions

21 January 2018

1 reference

Reaction probabilities, resonances, and thermal rate constants for the collinear reactions H + FH and D + FD on a low-barrier surface. Close-coupling and tunneling calculations, variational transition-state theory, and the unified statistical model

21 January 2018

1 reference

Optimization of Conical Intersections with Floating Occupation Semiempirical Configuration Interaction Wave Functions

21 January 2018

1 reference

Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethylene

21 January 2018

1 reference

Photodissociating trimethylamine at 193 nm to probe dynamics at a conical intersection and to calibrate detection efficiency of radical products

21 January 2018

1 reference