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

Ab initio molecular dynamics simulation of dissociation of methane on nickel(111) surface: Unravelling initial stage of graphene growth via a CVD technique

(2013) Yasushi Shibuta et al.   CHEMICAL PHYSICS LETTERS

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

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

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

Quantum state-resolved gas/surface reaction dynamics probed by reflection absorption infrared spectroscopy

(2013) Li Chen et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Mode selectivity in methane dissociative chemisorption on Ni(111)

(2013) Bin Jiang et al.   Chemical Science

Vibrationally bond-selected chemisorption of methane isotopologues on Pt(111) studied by reflection absorption infrared spectroscopy

(2012) Li Chen et al.   FARADAY DISCUSSIONS

Effect of Surface Motion on the Rotational Quadrupole Alignment Parameter ofD2Reacting on Cu(111)

(2012) Francesco Nattino et al.   PHYSICAL REVIEW LETTERS

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

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

Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces

(2010) Y. Xiao et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

CH Stretching Excitation in the Early Barrier F + CHD3 Reaction Inhibits CH Bond Cleavage

(2009) W. Zhang et al.   SCIENCE

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

(2009) C. Diaz et al.   SCIENCE

The role of exchange-correlation functionals in the potential energy surface and dynamics of N2 dissociation on W surfaces

(2008) G. A. Bocan et al.   JOURNAL OF CHEMICAL PHYSICS

Bond-Selective Control of a Heterogeneously Catalyzed Reaction

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