Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions

A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction

(2014) Anyang Li et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface

(2014) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas–Surface Reaction

(2014) Francesco Nattino et al.   Journal of Physical Chemistry Letters

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

(2014) Jun Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards Bond Selective Chemistry from First Principles: Methane on Metal Surfaces

(2014) X. J. Shen et al.   PHYSICAL REVIEW LETTERS

Vibrationally Promoted Dissociation of Water on Ni(111)

(2014) P. M. Hundt et al.   SCIENCE

The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian

(2013) Michael Mastromatteo et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of reactant internal excitation and orientation on dissociative chemisorption of H2O on Cu(111): Quasi-seven-dimensional quantum dynamics on a refined potential energy surface

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

The dissociative chemisorption of methane on Ni(111): The effects of molecular vibration and lattice motion

(2013) Bret Jackson et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

(2013) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Mode and Bond Selectivities in Methane Dissociative Chemisorption: Quasi-Classical Trajectory Studies on Twelve-Dimensional Potential Energy Surface

(2013) Bin Jiang et al.   Journal of Physical Chemistry C

Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks

(2013) TianHui Liu et al.   Science China-Chemistry

Ready, Set and no Action: A Static Perspective on Potential Energy Surfaces commonly used in Gas-Surface Dynamics

(2013) Vanessa Jane Bukas et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Mode selectivity in methane dissociative chemisorption on Ni(111)

(2013) Bin Jiang et al.   Chemical Science

Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity

(2012) Terry J. Frankcombe et al.   JOURNAL OF CHEMICAL PHYSICS

Modified Feed-Forward Neural Network Structures and Combined-Function-Derivative Approximations Incorporating Exchange Symmetry for Potential Energy Surface Fitting

(2012) Hieu T. T. Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Non-adiabatic effects during the dissociative adsorption of O2at Ag(111)? A first-principles divide and conquer study

(2012) Itziar Goikoetxea et al.   NEW JOURNAL OF PHYSICS

Mode-specificity and transition state-specific energy redistribution in the chemisorption of CH4 on Ni{100}

(2012) Marco Sacchi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards chemically accurate simulation of molecule–surface reactions

(2012) Geert-Jan Kroes   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2012) Phillip S. Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation

(2012) B. Jiang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111)

(2012) Bin Jiang et al.   Chemical Science

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

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

Coverage effects in the adsorption of H2 on Pd(100) studied by ab initio molecular dynamics simulations

(2011) Axel Groß   JOURNAL OF CHEMICAL PHYSICS

Mode-Specific Chemisorption of CH4 on Pt{110}-(1 × 2) Explored by First-Principles Molecular Dynamics

(2011) M. Sacchi et al.   Journal of Physical Chemistry C

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{110}-(1×2): A first-principles molecular dynamics study

(2011) M. Sacchi et al.   Computational and Theoretical Chemistry

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

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley 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

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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

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

State-resolved probes of methane dissociation dynamics

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

Mapping Potential Energy Surfaces by Neural Networks: The ethanol/Au(111) interface

(2008) Diogo A.R.S. Latino et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Bond-Selective Control of a Heterogeneously Catalyzed Reaction

(2008) D. R. Killelea et al.   SCIENCE