Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method

CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion

(2015) Xiangjian Shen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cutting a chemical bond with demon's scissors: Mode- and bond-selective reactivity of methane on metal surfaces

(2015) A. Lozano et al.   SURFACE SCIENCE

Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics

(2014) Bret Jackson et al.   JOURNAL OF CHEMICAL PHYSICS

Validity of the site-averaging approximation for modeling the dissociative chemisorption of H2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces

(2014) Tianhui Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of reagent rotational excitation on the H + CHD3 → H2 + CD3 reaction: A seven dimensional time-dependent wave packet study

(2014) Zhaojun Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy of the centrifugal sudden approximation in the H + CHD3 → H2 + CD3 reaction

(2014) Zhaojun Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Dissociative Chemisorption of Methane on Ni and Pt Surfaces: Mode-Specific Chemistry and the Effects of Lattice Motion

(2014) Sven Nave et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

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

Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface

(2013) Tianhui Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: An accurate global potential energy surface for the OH + CO → H + CO2 reaction using neural networks

(2013) Jun Chen 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

A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks

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

Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH4 → H2 + CH3 reaction (J = 0)

(2013) Shu Liu et al.   JOURNAL OF CHEMICAL PHYSICS

State-Resolved Reactivity of Methane (ν2 + ν4) on Ni(111)

(2013) Nan Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Mode selectivity in methane dissociative chemisorption on Ni(111)

(2013) Bin Jiang et al.   Chemical Science

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

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

(2011) Bret Jackson et al.   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

Methane dissociation and adsorption on Ni(111), Pt(111), Ni(100), Pt(100), and Pt(110)-(1×2): Energetic study

(2010) Sven Nave et al.   JOURNAL OF CHEMICAL PHYSICS

The temperature dependence of methane dissociation on Ni(111) and Pt(111): Mixed quantum-classical studies of the lattice response

(2010) Ashwani Kumar Tiwari et al.   JOURNAL OF CHEMICAL PHYSICS

Towards an understanding of the vibrational mode specificity for dissociative chemisorption of CH4 on Ni(111): a 15 dimensional study

(2010) Krishnamohan G. Prasanna et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mode-specific reactivity ofCH4onPt(110)−(1×2): The concerted role of stretch and bend excitation

(2010) Régis Bisson et al.   PHYSICAL REVIEW B

Vibrational mode-selective chemistry: Methane dissociation on Ni(100)

(2010) Sven Nave et al.   PHYSICAL REVIEW B

Steric Effects in the Chemisorption of Vibrationally Excited Methane on Ni(100)

(2010) B. L. Yoder et al.   SCIENCE

Methane dissociation on Ni(111) and Pt(111): Energetic and dynamical studies

(2009) Sven Nave et al.   JOURNAL OF CHEMICAL PHYSICS

Surface Temperature Dependence of Methane Activation on Ni(111)

(2009) D. R. Killelea et al.   Journal of Physical Chemistry C

Methane Dissociation on Ni(111): A New Understanding of the Lattice Effect

(2009) Ashwani Kumar Tiwari et al.   PHYSICAL REVIEW LETTERS

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

Bond-Selective Control of a Heterogeneously Catalyzed Reaction

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