Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry.
about
Correlated electron-nuclear dynamics: exact factorization of the molecular wavefunction.Ultrafast hydrogen migration in acetylene cation driven by non-adiabatic effects.Non-Born-Oppenheimer dynamics of the photoionized Zundel cation: a quantum wavepacket and surface-hopping study.First-order nonadiabatic coupling matrix elements between excited states: a Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels.Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation.Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.Remarks on time-dependent [current]-density functional theory for open quantum systems.Ab initio non-adiabatic molecular dynamics.Using the computer to understand the chemistry of conical intersections.Photoreactions of cyclic sulfite esters: Evidence for diradical intermediatesExcited state proton-coupled electron transfer in 8-oxoG-C and 8-oxoG-A base pairs: a time dependent density functional theory (TD-DFT) study.Mechanism of electrocyclic ring-opening of diphenyloxirane: 40 years after Woodward and Hoffmann.On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping.A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: the case of the singlet n-->pi* (CO) transition of the acrolein.Excited states of methylene from quantum Monte Carlo.The role of tachysterol in vitamin D photosynthesis - a non-adiabatic molecular dynamics study.Optical spectrum, perceived color, refractive index, and non-adiabatic dynamics of the photochromic diarylethene CMTE.Optimizing conical intersections of solvated molecules: the combined spin-flip density functional theory/effective fragment potential method.Nonradiative Relaxation Mechanisms of UV Excited Phenylalanine Residues: A Comparative Computational Study.First order nonadiabatic coupling matrix elements between excited states: implementation and application at the TD-DFT and pp-TDA levels.Generalized trajectory surface-hopping method for internal conversion and intersystem crossing.Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation.Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study.Second-order nonadiabatic couplings from time-dependent density functional theory: evaluation in the immediate vicinity of Jahn-Teller/Renner-Teller intersections.Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations.Regarding the validity of the time-dependent Kohn-Sham approach for electron-nuclear dynamics via trajectory surface hopping.Exact factorization of the time-dependent electron-nuclear wave function.Nonadiabatic dynamics at metal surfaces: independent-electron surface hopping.The mechanism of excited state proton dissociation in microhydrated hydroxylamine clusters.Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: photodynamics of indole in water.Synchronous concerted multiple-body photodissociation of oxalyl chloride explored by ab initio-based dynamics simulations.Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer.Semiclassical modelling of finite-pulse effects on non-adiabatic photodynamics via initial condition filtering: The predissociation of NaI as a test case.Nonadiabatic coupling vectors within linear response time-dependent density functional theory.Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation PotentialPhotoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics PerspectiveUnravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulationsConstraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene
P2860
Q34514890-41C28D3C-24D6-4F6E-B05A-F3B4823B3ECBQ34619393-9688548F-45A0-45D4-80C0-D97E5BEB779EQ34619399-DD01B178-982D-471C-87CE-28296C78B4B8Q35203375-87702D7A-04A5-4A52-8AFD-78E90A11EE46Q36934301-0DB2332F-A7D7-454B-A063-17ACF1A4AE5BQ38102651-AC96F52C-79E8-4348-B3F7-68C30E338469Q38115944-31F0AF87-31DE-4B78-ADA7-AD5A2AB87C39Q38143635-60622E24-6479-4FDA-94DD-4E8B1A100160Q38569110-F511C638-3990-4538-A06A-CB35DB7495CEQ41864776-EA8ED8C0-8C00-431E-895B-6D52BF5E757DQ42200755-2CDDCDBC-4B30-4BE6-819C-BA913E7098D0Q43279316-D094CD8D-37A4-45B7-A5DB-80A8F758F6C2Q43709965-D923D759-10B9-4857-B42B-5F938C935C7EQ46076756-68FB1165-EADB-4F06-9A7B-1E2B57FA44E4Q46114900-33A7AF78-363B-4B47-9AA4-5D0DF7504B1DQ46171377-0529D9CA-7002-4048-A117-37BF935F53FFQ46914985-251393E7-9A29-4798-9639-53BC1B2F6A8FQ50493058-1EF72EA7-F44E-4A81-BA87-7FFE8F81D2B0Q50778651-490F99EC-D9AD-42F7-BFCA-03A343A5A0A3Q50986442-A1DB4F80-FF27-4C2F-A97A-FAF261F22BDCQ51030469-27136217-BC6E-4F12-8081-5F6FCAE6C6F9Q51274637-577070B9-AE4B-4FAE-BFAB-55D3DE554B94Q51384155-63EDCEF9-046C-4579-A29E-ADED87C83186Q51606464-2E5DFBAB-8002-4FDD-B65B-2EC99380A2D5Q51610037-C7794982-6B38-4867-B2E3-753335EC0682Q51612611-EA998F78-38B4-45A2-968A-78E897EC6BC1Q51656034-60ABC08E-4F61-4913-9261-B52A8BED05D7Q51832318-4A2FDC1A-E7CF-49FA-B599-EA92934DD559Q52885385-8AE99995-B7C7-4F88-8D76-7395D8539E59Q52893576-74B97B57-619F-4AB1-B553-052CB1616286Q53101303-6D4B6631-4342-40B6-920A-9DC5AF7CCF3BQ53290639-8EF0C70E-6BE8-4BD6-B741-567E8FA45A3FQ53495455-C1E5A47B-AC45-4386-8898-A9F7672E6FF7Q53767492-6819CC0F-E447-4D91-96A8-B351AD188A84Q57394903-007E2578-EB72-4B7E-8BF2-FC3A4DB5C69FQ57397745-3666029D-5855-4CB7-BE46-A73EF96BAFA4Q58685542-D9D915AF-C39A-4158-BB4E-5D750704A526Q59044788-23F24A6C-855F-4421-986F-2222CDC35B1E
P2860
Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh
2008年學術文章
@zh-hant
name
Mixed time-dependent density-f ...... udy of oxirane photochemistry.
@en
Mixed time-dependent density-f ...... udy of oxirane photochemistry.
@nl
type
label
Mixed time-dependent density-f ...... udy of oxirane photochemistry.
@en
Mixed time-dependent density-f ...... udy of oxirane photochemistry.
@nl
prefLabel
Mixed time-dependent density-f ...... udy of oxirane photochemistry.
@en
Mixed time-dependent density-f ...... udy of oxirane photochemistry.
@nl
P2093
P2860
P356
P1476
Mixed time-dependent density-f ...... tudy of oxirane photochemistry
@en
P2093
Claudia Filippi
Ivano Tavernelli
Mark E Casida
Ursula Rothlisberger
P2860
P304
P356
10.1063/1.2978380
P407
P577
2008-09-01T00:00:00Z