From fundamental studies of reactivity on single crystals to the design of catalysts
|
journal
|
December 1999 |
State-resolved probes of methane dissociation dynamics
|
journal
|
April 2009 |
Mode selective chemistry at surfaces
|
journal
|
February 2009 |
Quantum-State Resolved Gas/Surface Reaction Dynamics Experiments
|
book
|
January 2013 |
Dynamics of the activated dissociative chemisorption of CH 4 and implication for the pressure gap in catalysis: A molecular beam–high resolution electron energy loss study
|
journal
|
September 1987 |
Vibrationally bond-selected chemisorption of methane isotopologues on Pt(111) studied by reflection absorption infrared spectroscopy
|
journal
|
January 2012 |
Theoretical calculations of CH4 and H2 associative desorption from Ni(111): Could subsurface hydrogen play an important role?
|
journal
|
January 2006 |
A theoretical study of CH 4 dissociation on pure and gold‐alloyed Ni(111) surfaces
|
journal
|
October 1996 |
Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces
|
journal
|
April 2003 |
Methane Dissociation on Ni(111): The Role of Lattice Reconstruction
|
journal
|
April 2007 |
Methane dissociation and adsorption on Ni(111), Pt(111), Ni(100), Pt(100), and Pt(110)-(1×2): Energetic study
|
journal
|
February 2010 |
Methane Oxidation Mechanism on Pt(111): A Cluster Model DFT Study
|
journal
|
November 2006 |
Theoretical Studies of Stability and Reactivity of CHx Species on Ni(111)
|
journal
|
January 2000 |
Theoretical Calculations of Dissociative Adsorption of on an Ir(111) Surface
|
journal
|
January 2001 |
State-Resolved Gas-Surface Reactivity of Methane in the Symmetric C-H Stretch Vibration on Ni(100)
|
journal
|
June 2005 |
Eigenstate-Resolved Studies of Gas-Surface Reactivity: ( ) Dissociation on Ni(100)
|
journal
|
July 1999 |
On the Analytical Mechanics of Chemical Reactions. Quantum Mechanics of Linear Collisions
|
journal
|
December 1966 |
Reaction path Hamiltonian for polyatomic molecules
|
journal
|
January 1980 |
The dissociative chemisorption of methane on Ni(100): Reaction path description of mode-selective chemistry
|
journal
|
September 2011 |
The dissociative chemisorption of methane on Ni(111): The effects of molecular vibration and lattice motion
|
journal
|
May 2013 |
Dissociative Chemisorption of Methane on Pt(110)-(1×2): Effects of Lattice Motion on Reactions at Step Edges
|
journal
|
May 2013 |
Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics
|
journal
|
August 2014 |
Dissociative Chemisorption of Methane on Ni and Pt Surfaces: Mode-Specific Chemistry and the Effects of Lattice Motion
|
journal
|
September 2014 |
State-Resolved Reactivity of CH 4 (2ν 3 ) on Pt(111) and Ni(111): Effects of Barrier Height and Transition State Location †
|
journal
|
December 2007 |
Quantum state-resolved gas/surface reaction dynamics probed by reflection absorption infrared spectroscopy
|
journal
|
May 2013 |
State selective vibrational (2ν3) activation of the chemisorption of methane on Pt (111)
|
journal
|
March 2001 |
Vibrational Activation of Methane Chemisorption: The Role of Symmetry
|
journal
|
May 2014 |
Quantum state-resolved CH4 dissociation on Pt(111): coverage dependent barrier heights from experiment and density functional theory
|
journal
|
January 2013 |
Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD 3 + Pt(111): New Insights into a Prototypical Gas–Surface Reaction
|
journal
|
March 2014 |
Cutting a chemical bond with demon's scissors: Mode- and bond-selective reactivity of methane on metal surfaces
|
journal
|
October 2015 |
Towards Bond Selective Chemistry from First Principles: Methane on Metal Surfaces
|
journal
|
January 2014 |
The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian
|
journal
|
November 2013 |
Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model
|
journal
|
June 2013 |
Ab initiomolecular dynamics for liquid metals
|
journal
|
January 1993 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
|
journal
|
May 1994 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
|
journal
|
October 1996 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
|
journal
|
July 1996 |
From ultrasoft pseudopotentials to the projector augmented-wave method
|
journal
|
January 1999 |
Projector augmented-wave method
|
journal
|
December 1994 |
Generalized Gradient Approximation Made Simple
|
journal
|
October 1996 |
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
|
journal
|
February 1997 |
Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional
|
journal
|
January 2016 |
Methane dissociation on Ni(111) and Pt(111): Energetic and dynamical studies
|
journal
|
February 2009 |
Vibrational mode-selective chemistry: Methane dissociation on Ni(100)
|
journal
|
June 2010 |
The dissociative chemisorption of water on Ni(111): Mode- and bond-selective chemistry on metal surfaces
|
journal
|
June 2015 |
Time-Dependent Wave Packet Approach to State-to-State Reactive Scattering and Application to H + O 2 Reaction
|
journal
|
January 1996 |
A time‐dependent approach to flux calculation in molecular photofragmentation: Vibrational predissociation of HF–DF
|
journal
|
January 1995 |
Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method
|
journal
|
October 2015 |
Communication: Methane dissociation on Ni(111) surface: Importance of azimuth and surface impact site
|
journal
|
March 2016 |
Methane Dissociation on Ni(111): A New Understanding of the Lattice Effect
|
journal
|
December 2009 |
The temperature dependence of methane dissociation on Ni(111) and Pt(111): Mixed quantum-classical studies of the lattice response
|
journal
|
April 2010 |
CH4 dissociation on metals: a quantum dynamics model
|
journal
|
November 1991 |
Atomic helium scattering and diffraction from solid surfaces
|
journal
|
August 1972 |
Application of the Debye‐Waller Theory to Atomic and Molecular Scattering from Solid Surfaces
|
journal
|
December 1972 |
Ne neutral atoms 180° backscattered from a Pt(111) surface in the three-atom scattering model
|
journal
|
October 1992 |
LEED studies of thermal vibrations of atoms on the (111) nickel surface by the alternating current method
|
journal
|
August 1975 |
Mode- and Bond-Selective Chemistry on Metal Surfaces: The Dissociative Chemisorption of CHD 3 on Ni(111)
|
journal
|
March 2015 |
Reactivity of vibrationally excited methane on nickel surfaces
|
journal
|
September 2001 |
The relative reactivity of CH3D molecules with excited symmetric and antisymmetric stretching vibrations
|
journal
|
November 2003 |
Mode-specificity and transition state-specific energy redistribution in the chemisorption of CH4 on Ni{100}
|
journal
|
January 2012 |
Dynamics of dissociative methane adsorption on metals: CH4 on Pt{110}(1×2)
|
journal
|
March 2000 |
The role of rotational excitation in the activated dissociative chemisorption of vibrationally excited methane on Ni(100)
|
journal
|
January 2000 |
Communication: Angle-resolved thermal dissociative sticking of CH4 on Pt(111): Further indication that rotation is a spectator to the gas-surface reaction dynamics
|
journal
|
February 2012 |
Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111)
|
journal
|
November 2009 |
A nine-dimensional perturbative treatment of the vibrations of methane and its isotopomers
|
journal
|
September 1999 |
Preference for Vibrational over Translational Energy in a Gas-Surface Reaction
|
journal
|
May 2004 |
The relative reactivity of the stretch–bend combination vibrations of CH4 in the Cl (2P3/2)+CH4 reaction
|
journal
|
June 2002 |
Mode selectivity in methane dissociative chemisorption on Ni(111)
|
journal
|
January 2013 |
Prediction of Mode Specificity, Bond Selectivity, Normal Scaling, and Surface Lattice Effects in Water Dissociative Chemisorption on Several Metal Surfaces Using the Sudden Vector Projection Model
|
journal
|
November 2014 |
Effects of reactant internal excitation and orientation on dissociative chemisorption of H 2 O on Cu(111): Quasi-seven-dimensional quantum dynamics on a refined potential energy surface
|
journal
|
January 2013 |
Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation
|
journal
|
June 2012 |
Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111)
|
journal
|
January 2013 |