High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.
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Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitationHigh-level ab initio potential energy surface and dynamics of the F- + CH3I SN2 and proton-transfer reactions.Reactive quenching of OD A 2Σ+ by H2: translational energy distributions for H- and D-atom product channels.Infrared identification of the Criegee intermediates syn- and anti-CH₃CHOO, and their distinct conformation-dependent reactivity.Intersystem crossing and dynamics in O(3P) + C2H4 multichannel reaction: experiment validates theory.First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111).Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity.Neural network based coupled diabatic potential energy surfaces for reactive scattering.Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface.Full-dimensional quantum dynamics of rovibrationally inelastic scattering between CN and H2.Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field.Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane.Quantum dynamics of CO-H₂ in full dimensionality.Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface.Quasi-classical trajectory study of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface.Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction.Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P(3∕2)) + CH4 → HBr + CH3 reaction.Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells.Dynamics of transient species via anion photodetachment.Imaging dynamics on the F + H2O -> HF + OH potential energy surfaces from wells to barriers.Direct mapping of the angle-dependent barrier to reaction for Cl + CHD3 using polarized scattering data.Two-component, ab initio potential energy surface for CO2-H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both.Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.Three-state surface hopping calculations of acetaldehyde photodissociation to CH3 + HCO on ab initio potential surfaces.An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces.Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H2 from Pt(111) and Cu(111) surfaces.State-to-state mode specificity in H + DOH(νOH = 1) → HD + OH(ν2 = 0) reaction: vibrational non-adiabaticity or local-mode excitation?Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.Probing the rate-determining region of the potential energy surface for a prototypical ion-molecule reaction.Full-dimensional quantum dynamics study of the H2 + C2H → H + C2H2 reaction on an ab initio potential energy surface.Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions.Ring polymer molecular dynamics fast computation of rate coefficients on accurate potential energy surfaces in local configuration space: Application to the abstraction of hydrogen from methane.Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks.The fourth age of quantum chemistry: molecules in motion.Experimental and theoretical studies of the O(3P) + C2H4 reaction dynamics: collision energy dependence of branching ratios and extent of intersystem crossing.Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions.Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface.Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system.A study of internal energy relaxation in shocks using molecular dynamics based models.A new ab initio based global HOOH(1(3)A") potential energy surface for the O((3)P) + H2O(X(1)A1) ↔ OH(X(2)Π) + OH(X(2)Π) reaction.
P2860
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P2860
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on 11 March 2011
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vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
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vědecký článek
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name
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.
@en
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.
@nl
type
label
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.
@en
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.
@nl
prefLabel
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.
@en
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.
@nl
P356
P1476
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.
@en
P2093
Joel M Bowman
P304
P356
10.1039/C0CP02722G
P407
P50
P577
2011-03-11T00:00:00Z