Six-Dimensional Quantum Dynamics of Dissociative Chemisorption of (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="italic">v</mml:mi><mml:mspace /><mml:mo>=</mml:mo><mml:mspace /><mml:mn>0</mml:mn><mml:mn /></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="italic">j</mml:mi><mml:mspace /><mml:mo>=</mml:mo><mml:mspace /><mml:mn>0</mml:mn><mml:mn /></mml:math>)<mml:math xmlns:mml="http://www.w3…

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 citations

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

1992 • 20,307 citations

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1986 • 17,918 citations

Precise density-functional method for periodic structures

1991 • 486 citations

Adsorption and desorption kinetics in the systems H2/Cu(111), H2/Cu(110) and H2/Cu(100)

1989 • 422 citations

Six-Dimensional Quantum Dynamics of Adsorption and Desorption of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>at Pd(100): Steering and Steric Effects

1995 • 366 citations

Multidimensional Potential Energy Surface for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Dissociation over Cu(111)

1994 • 343 citations

A simple recursion polynomial expansion of the Green’s function with absorbing boundary conditions. Application to the reactive scattering

1995 • 334 citations

The application of wave packets to reactive atom–diatom systems: A new approach

1989 • 288 citations

Quantum-state-specific dynamics of the dissociative adsorption and associative desorption of H2 at a Cu(111) surface

1995 • 277 citations

Grid methods for solving the Schrödinger equation and time dependent quantum dynamics of molecular photofragmentation and reactive scattering processes

1992 • 261 citations

A critical examination of data on the dissociative adsorption and associative desorption of hydrogen at copper surfaces

1991 • 235 citations

A study of some organic reactions using density functional theory

1995 • 222 citations

Surface Corrugation in the Dissociative Adsorption of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>on Cu(100)

1994 • 218 citations

The purely “fast” distribution of H2 and D2 molecules desorbing from Cu(100) and Cu(111) surfaces

1982 • 213 citations

Rotational motion and the dissociation of H2 on Cu(111)

1994 • 168 citations

High-Dimensional Quantum Dynamics of Adsorption and Desorption of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>at Cu(111)

1994 • 148 citations

Quantum adsorption dynamics of a diatomic molecule on surface: Four-dimensional fixed-site model for H2 on Cu(111)

1995 • 122 citations

An analytical six-dimensional potential energy surface for dissociation of molecular hydrogen on Cu(100)

1996 • 119 citations

Geometric and electronic factors determining the differences in reactivity of H2 on Cu(100) and Cu(111)

1996 • 102 citations

The dissociative adsorption of hydrogen: Two-, three-, and four-dimensional quantum simulations

1990 • 101 citations

Dissociation of H2 on Cu(100): Dynamics on a new two-dimensional potential energy surface

1995 • 77 citations

Determination of quantum-state-specific gas—surface energy transfer and adsorption probabilities as a function of kinetic energy

1993 • 69 citations

Multidimensional effects in dissociative chemisorption:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>on Cu and Ni surfaces

1992 • 61 citations

Dissociative chemisorption of H2 on Cu(100): A four-dimensional study of the effect of parallel translational motion on the reaction dynamics

1996 • 44 citations

The dynamics of H2 dissociation on Cu and Ni surfaces. Mixed quantum-classical studies with all degrees of freedom

1993 • 41 citations

Performance of close-coupled wave packet methods for molecule-corrugated surface scattering

1995 • 38 citations

Semiclassical Formulation of Molecule-Surface Scattering Using an Embedded Diatomics in Molecules Potential

1995 • 35 citations

Surface temperature effects in the dissociative adsorption of D2/Cu(111) revisited

1994 • 33 citations

Dissociative adsorption of H2 on Cu(100): A four-dimensional study of the effect of rotational motion on the reaction dynamics

1997 • 23 citations