Theoretical investigation of the insertion of nickel in the CH bond of CH4. Electronic structure calculations and dynamics

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 citations

Self-interaction correction to density-functional approximations for many-electron systems

1981 • 19,782 citations

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 • 19,673 citations

Ground State of the Electron Gas by a Stochastic Method

1980 • 13,746 citations

Atomic energy levels

1965 • 5,224 citations

On the calculation of bonding energies by the Hartree Fock Slater method

1977 • 2,243 citations

Numerical integration for polyatomic systems

1992 • 1,793 citations

Theory of Unimolecular and Recombination Reactions

1990 • 1,718 citations

Catalysis: Science and Technology

1982 • 1,655 citations

Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra

1955 • 1,650 citations

Electronic Spectra of Polyatomic Molecules

1941 • 1,350 citations

Three‐dimensional numerical integration for electronic structure calculations

1988 • 757 citations

TUNNELLING CORRECTIONS FOR UNSYMMETRICAL ECKART POTENTIAL ENERGY BARRIERS

1962 • 483 citations

Dynamics of the activated dissociative chemisorption of CH4 and implication for the pressure gap in catalysis: A molecular beam–high resolution electron energy loss study

1987 • 413 citations

Kinetics of the activated dissociative adsorption of methane on the low index planes of nickel single crystal surfaces

1987 • 336 citations

A perturbation theory approach to relativistic calculations

1979 • 331 citations

Singlet and triplet energy surfaces of NiH2

1983 • 269 citations

Dissociative Chemisorption of C<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>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>on W(110): Dramatic Activation by Initial Kinetic Energy

1985 • 265 citations

CH4 dissociation on metals: a quantum dynamics model

1991 • 261 citations

Correlation energies in the spin-density functional formalism

1980 • 254 citations

On the calculation of correlation energies in the spin-density functional formalism

1978 • 253 citations

Activation of methane dissociation on a Pt(111) surface

1989 • 246 citations

Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry

1986 • 243 citations

A perturbation theory approach to relativistic calculations

1978 • 236 citations

Activated dissociative chemisorption of CH4 on Ni(111): Observation of a methyl radical and implication for the pressure gap in catalysis

1986 • 231 citations

Excitation energies in the nickel atom studied with the complete active space SCF method and second-order perturbation theory

1992 • 204 citations

New Mechanisms for Chemistry at Surfaces

1990 • 165 citations

Large Tunnelling Corrections in Chemical Reaction Rates.¹ II

1961 • 158 citations

The activation of alkanes on Ni(100)

1987 • 154 citations

Theoretical study of the activation of alkane carbon-hydrogen and carbon-carbon bonds by different transition metals

1991 • 150 citations

On the role of vibrational energy in the activated dissociative chemisorption of methane on tungsten and rhodium

1986 • 149 citations

Collision induced dissociative chemisorption of CH4 on Ni(111) by inert gas atoms: The mechanism for chemistry with a hammer

1989 • 134 citations

Cluster studies of CO adsorption. III. CO on small Cu clusters

1983 • 132 citations

Dissociative chemisorption of methane on Pt(111)

1989 • 132 citations

Multicollision chemistry of gas-phase transition-metal ions with small alkanes: rate constants and product branching at 0.75 torr of helium

1988 • 127 citations

The kinetic isotope effect in the dissociative chemisorption of methane

1976 • 122 citations

Dynamics of activated chemisorption: Methane on rhodium

1975 • 121 citations

The activated, dissociative chemisorption of methane on tungsten

1975 • 110 citations

Xps study of chemisorption of CH4 on Ni(100)

1990 • 100 citations

Collision-induced dissociative chemisorption of adsorbates: Chemistry with a hammer

1987 • 99 citations

Effect of translational and vibrational energy on adsorption: The dynamics of molecular and dissociative chemisorption

1987 • 98 citations

Theoretical investigation of the elimination and addition reactions of methane and ethane with nickel

1983 • 90 citations

Search for vibrational activation in the chemisorption of methane

1979 • 68 citations

The atomic states of nickel

1988 • 67 citations

Local exchange‐correlation approximations and first‐row molecular dissociation energies

1985 • 65 citations

An important bound singlet state of NiH2

1983 • 57 citations

Vibrational excitation and surface reactivity: An examination of the ν3 and 2ν3 modes of CH4

1979 • 56 citations

A theoretical study of the chemisorption of methane on a Ni(100) surface

1991 • 55 citations

Internal molecular motions and activated chemisorption: CH4 on rhodium

1987 • 54 citations

Dissociative and molecular adsorption of methane on rhodium

1987 • 46 citations

Contracted <scp>CI</scp> calculations of models for catalytic reactions involving transition metals

1983 • 44 citations

Activated Chemisorption: Internal Degrees of Freedom and Measured Activation Energies

1986 • 37 citations

Activated chemisorption of methane and tunneling

1987 • 34 citations

Atomic rhodium and niobium insertion into the carbon-hydrogen bond of methane

1991 • 33 citations

C–H bond activation on metals: A quantum dynamics model of direct and precursor mediated dissociation

1992 • 27 citations

Quantum tunneling and the activated chemisorption of methane on tungsten

1988 • 22 citations

The role of tunneling in precursor mediated dissociation: Alkanes on metal surfaces

1992 • 18 citations

Activated chemisorption of methane and tunneling: a second look

1988 • 15 citations

Comment on ‘activated chemisorption of methane and tunneling: A second look’ by T.C. Lo and G. Ehrlich

1988 • 13 citations

Once more into the barrier

1988 • 13 citations