Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H2 from Pt(111) and Cu(111) surfaces

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions

(2012) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

The dissociative chemisorption of methane on Ni(100): Reaction path description of mode-selective chemistry

(2011) Bret Jackson et al.   JOURNAL OF CHEMICAL PHYSICS

Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene

(2011) Till Westermann et al.   JOURNAL OF CHEMICAL PHYSICS

Metadynamics in the conformational space nonlinearly dimensionally reduced by Isomap

(2011) Vojtěch Spiwok et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient route to thermal rate constants in reduced dimensional quantum scattering simulations: Applications to the abstraction of hydrogen from alkanes

(2011) H. F. von Horsten et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 + CH3 reaction

(2011) Yong Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine

(2011) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

Potential energy surfaces for gas-surface reactions

(2011) Terry J. Frankcombe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An ab initio spin–orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions

(2011) Gábor Czakó et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

(2011) Joel M. Bowman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Global sensitivity analysis by polynomial dimensional decomposition

(2011) Sharif Rahman   RELIABILITY ENGINEERING & SYSTEM SAFETY

Dynamics of the Reaction of Methane with Chlorine Atom on an Accurate Potential Energy Surface

(2011) G. Czako et al.   SCIENCE

A panorama on multiscale geometric representations, intertwining spatial, directional and frequency selectivity

(2011) Laurent Jacques et al.   SIGNAL PROCESSING

An improved decomposition method in probabilistic analysis using Chebyshev approximations

(2011) Xianzhen Huang et al.   STRUCTURAL AND MULTIDISCIPLINARY OPTIMIZATION

Quantum dynamics of dissociative chemisorption of CH4 on Ni(111): Influence of the bending vibration

(2010) G. P. Krishnamohan et al.   JOURNAL OF CHEMICAL PHYSICS

Seven-degree-of-freedom, quantum scattering dynamics study of the H2D++H2 reaction

(2010) Dunyou Wang et al.   JOURNAL OF CHEMICAL PHYSICS

A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction studied in full dimensionality

(2010) Gerd Schiffel et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction Dynamics of H3++ CO on an Interpolated Potential Energy Surface

(2010) Hai-Anh Le et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Full-Dimensional Quantum Reaction Rate Calculations for H + CH4→ H2+ CH3on a Recent Potential Energy Surface†

(2010) Gerd Schiffel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamics on Six-Dimensional Potential Energy Surfaces for H2/Cu(111): Corrugation Reducing Procedure versus Modified Shepard Interpolation Method and PW91 versus RPBE

(2010) C. Díaz et al.   Journal of Physical Chemistry C

Crossed-beam dynamics studies of the radical–radical combustion reaction O(3P) + CH3(methyl)

(2010) Nadia Balucani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fitting sparse multidimensional data with low-dimensional terms

(2009) Sergei Manzhos et al.   COMPUTER PHYSICS COMMUNICATIONS

Quasiclassical trajectory calculations analyzing the role of vibrational and translational energy in the F+CH2D2 reaction

(2009) Joaquín Espinosa-García   JOURNAL OF CHEMICAL PHYSICS

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum

(2009) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids

(2009) Eduard Matito et al.   JOURNAL OF CHEMICAL PHYSICS

Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D(D2O)2+, H(D2O)2+, and D(H2O)2+ isotopologues

(2009) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

Quasiclassical trajectory calculations of correlated product distributions for the F+CHD3(v1=0,1) reactions using an ab initio potential energy surface

(2009) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

O+OH→O2+H: A key reaction for interstellar chemistry. New theoretical results and comparison with experiment

(2009) F. Lique et al.   JOURNAL OF CHEMICAL PHYSICS

Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach

(2009) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction

(2009) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation

Quasiclassical trajectory calculations of the HO2 + NO reaction on a global potential energy surface

(2009) Chao Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

State-resolved probes of methane dissociation dynamics

(2009) L.B.F. Juurlink et al.   PROGRESS IN SURFACE SCIENCE

Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111)

(2009) C. Diaz et al.   SCIENCE

A model for the dissociative adsorption of N2O on Cu(100) using a continuous potential energy surface

(2009) Sergei Manzhos et al.   SURFACE SCIENCE

Chebyshev spectral hexahedral wavelets on the sphere for angular discretisations of the Boltzmann transport equation

(2008) A.G. Buchan et al.   ANNALS OF NUCLEAR ENERGY

A polynomial dimensional decomposition for stochastic computing

(2008) Sharif Rahman   INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING

The photodissociation of the water dimer in the à band: A twelve-dimensional quasiclassical study

(2008) G. Avila et al.   JOURNAL OF CHEMICAL PHYSICS

A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

(2008) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

Probing the dynamics of polyatomic multichannel elementary reactions by crossed molecular beam experiments with soft electron-ionization mass spectrometric detection

(2008) Piergiorgio Casavecchia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation

(2008) B. R. Heazlewood et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Quantum Dynamics of Chemical Reactions

(2008) D. C. Clary   SCIENCE