about
Dynamics, transition states, and timing of bond formation in Diels-Alder reactions.Roads leading to roam. Role of triple fragmentation and of conical intersections in photochemical reactions: experiments and theory on methyl formate.Roaming dynamics in ion-molecule reactions: phase space reaction pathways and geometrical interpretation.Phase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozone.Competing pathways in the near-UV photochemistry of acetaldehyde.New experimental evidence to support roaming in the reaction Cl + isobutene (i-C4H8).Molecular halogen elimination from halogen-containing compounds in the atmosphere.Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments.The energy dependence of CO(v,J) produced from H2CO via the transition state, roaming, and triple fragmentation channels.Liberation of H2 from (o-C6H4Me)3P-H(+) + (-)H-B(p-C6F4H)3 ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics.Crossing the dividing surface of transition state theory. II. Recrossing times for the atom-diatom interaction.Structural and relative energy assessments of DFT functionals and the MP2 method to describe the gas phase methylation of nitronates: [R(1)R(2)CNO2](-) + CH3I.Spectroscopic characterization of isomerization transition states.Roaming-mediated ultrafast isomerization of geminal tri-bromides in the gas and liquid phases.Lyman α photolysis of solid nitromethane (CH3NO2) and D3-nitromethane (CD3NO2)--untangling the reaction mechanisms involved in the decomposition of model energetic materials.Quantum and quasi-classical calculations for the S⁺ + H₂(v,j) → SH⁺(v',j') + H reactive collisions.Product state and speed distributions in photochemical triple fragmentations.Reactivity boundaries for chemical reactions associated with higher-index and multiple saddles.Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods.Global permutationally invariant potential energy surface for ozone forming reaction.Nonstatistical dynamics on potentials exhibiting reaction path bifurcations and valley-ridge inflection points.A vacuum ultraviolet photoionization study on high-temperature decomposition of JP-10 (exo-tetrahydrodicyclopentadiene).How frustrated Lewis acid/base systems pass through transition-state regions: H2 cleavage by [tBu3P/B(C6F5)3].Three-state surface hopping calculations of acetaldehyde photodissociation to CH3 + HCO on ab initio potential surfaces.Crossing the dividing surface of transition state theory. IV. Dynamical regularity and dimensionality reduction as key features of reactive trajectories.Sub-500 fs electronically nonadiabatic chemical dynamics of energetic molecules from the S1 excited state: Ab initio multiple spawning study.Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction.Dynamic exit-channel pathways of the microsolvated HOO-(H2O) + CH3Cl SN2 reaction: Reaction mechanisms at the atomic level from direct chemical dynamics simulations.What is special about how roaming chemical reactions traverse their potential surfaces? Differences in geodesic paths between roaming and non-roaming events.Theoretical insight into the wavelength-dependent photodissociation mechanism of nitric acid.Theories and simulations of roaming.Photodissociation dynamics of acetone studied by time-resolved ion imaging and photofragment excitation spectroscopy.Imaging the molecular channel in acetaldehyde photodissociation: roaming and transition state mechanisms.Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition.Crossing the dividing surface of transition state theory. III. Once and only once. Selecting reactive trajectories.An automated method to find transition states using chemical dynamics simulations.Complete active space second order perturbation theory (CASPT2) study of N(²D) + H₂O reaction paths on D₁ and D₀ potential energy surfaces: direct and roaming pathways.Nonstatistical dynamics on the caldera.Large-amplitude dynamics in vinyl radical: the role of quantum tunneling as an isomerization mechanism.Photodissociation dynamics of nitromethane and methyl nitrite by infrared multiphoton dissociation imaging with quasiclassical trajectory calculations: signatures of the roaming pathway.
P2860
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P2860
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
2011年學術文章
@zh-hant
name
Roaming radicals.
@en
Roaming radicals.
@nl
type
label
Roaming radicals.
@en
Roaming radicals.
@nl
prefLabel
Roaming radicals.
@en
Roaming radicals.
@nl
P1476
Roaming radicals.
@en
P2093
Benjamin C Shepler
Joel M Bowman
P304
P356
10.1146/ANNUREV-PHYSCHEM-032210-103518
P577
2011-01-01T00:00:00Z