Introductory lecture: nonadiabatic effects in chemical dynamics.
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Nonadiabatic effects in C-Br bond scission in the photodissociation of bromoacetyl chloride.A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction.Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure.How does the trans-cis photoisomerization of azobenzene take place in organic solvents?Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces.Mixed quantum-classical equilibrium in global flux surface hopping.Ab initio potential energy surfaces and nonadiabatic collision dynamics in H(+)+O(2) system.Non-Born-Oppenheimer molecular dynamics of the spin-forbidden reaction O(3P) + CO(X(1)Σ+) → CO2(X̃(1)Σg(+)).Theoretical insights into the effect of pH values on oxidation processes in the emission of firefly luciferin in aqueous solution.An ab initio quasi-diabatic potential energy matrix for OH(2Σ) + H2.Potential energy surfaces for O + O2 collisions.Practical approximation of the non-adiabatic coupling terms for same-symmetry interstate crossings by using adiabatic potential energies only.Nodeless vibrational amplitudes and quantum nonadiabatic dynamics in the nested funnel for a pseudo Jahn-Teller molecule or homodimer.Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.On the accuracy of surface hopping dynamics in condensed phase non-adiabatic problems.Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes.Spectral lineshapes in nonlinear electronic spectroscopy.Nonadiabatic dynamics in open quantum-classical systems: forward-backward trajectory solution.Mapping quantum-classical Liouville equation: projectors and trajectories.Theoretical study of isomerization and decomposition of propenal.Analysis of the quantum-classical Liouville equation in the mapping basis.First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance.Quasidiabatic states described by coupled-cluster theory.Vibrational coherences in charge-transfer dyes: a non-adiabatic picture.The angularly resolved O 1s ion-yield spectrum of O2 revisited.Semiclassical modelling of finite-pulse effects on non-adiabatic photodynamics via initial condition filtering: The predissociation of NaI as a test case.Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenolPhotochemistry in a dense manifold of electronic states: Photodissociation of CH2ClBrCoupled-surface investigation of the photodissociation of NH3(Ã): Effect of exciting the symmetric and antisymmetric stretching modesMixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectoriesNon-Born-Oppenheimer molecular dynamics of Na⋯FH photodissociationConical intersections and semiclassical trajectories: Comparison to accurate quantum dynamics and analyses of the trajectoriesSemiclassical analysis of the electron-nuclear coupling in electronic non-adiabatic processesThe exact forces on classical nuclei in non-adiabatic charge transferNonadiabatic effects in the H+D2 reaction
P2860
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P2860
Introductory lecture: nonadiabatic effects in chemical dynamics.
description
2004 nî lūn-bûn
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2004年の論文
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2004年学术文章
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2004年学术文章
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2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
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2004年學術文章
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2004年學術文章
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name
Introductory lecture: nonadiabatic effects in chemical dynamics.
@en
Introductory lecture: nonadiabatic effects in chemical dynamics.
@nl
type
label
Introductory lecture: nonadiabatic effects in chemical dynamics.
@en
Introductory lecture: nonadiabatic effects in chemical dynamics.
@nl
prefLabel
Introductory lecture: nonadiabatic effects in chemical dynamics.
@en
Introductory lecture: nonadiabatic effects in chemical dynamics.
@nl
P2093
P356
P1433
P1476
Introductory lecture: nonadiabatic effects in chemical dynamics.
@en
P2093
Ahren W Jasper
Chaoyuan Zhu
Shikha Nangia
P356
10.1039/B405601A
P577
2004-01-01T00:00:00Z