Bonding of acetylene to copper atom, dimer, and trimer

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 citations

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1970 • 20,717 citations

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

1980 • 19,673 citations

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

1986 • 17,918 citations

Density-functional theory of atoms and molecules

1989 • 12,968 citations

Density Functional Theory of Atoms and Molecules

1980 • 12,196 citations

Constants of diatomic molecules

1979 • 5,108 citations

Clusters of transition-metal atoms

1986 • 1,305 citations

The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration

1988 • 1,280 citations

Physics and Chemistry of Small Clusters

1987 • 656 citations

New algorithm for the optimization of geometries in local density functional theory

1990 • 639 citations

Non-empirical molecular orbital calculations on the protonation of carbon monoxide

1969 • 543 citations

Analytic energy derivatives in the numerical local-density-functional approach

1991 • 493 citations

Sequential bond energies of iron carbonyl Fe(CO)x+ (x = 1-5): systematic effects on collision-induced dissociation measurements

1991 • 349 citations

Palladium clusters: H2, D2, N2, CH4, CD4, C2H4, and C2H6 reactivity and D2 saturation studies

1990 • 177 citations

Metal (iron and nickel) carbonyl bond strengths in Fe(CO)n- and Ni(CO)n-

1992 • 177 citations

Analytical gradient of the linear combination of Gaussian-type orbitals—local spin density energy

1989 • 170 citations

Chemical probes of metal cluster structure: Reactions of iron clusters with hydrogen, ammonia, and water

1988 • 168 citations

CO chemisorption on free gas phase metal clusters

1988 • 164 citations

Critical evaluation of some computational approaches to the problem of basis set superposition error

1993 • 152 citations

Copper clusters: The interplay between electronic and geometrical structure

1991 • 122 citations

Density-functional study of niobium clusters

1993 • 107 citations

Chemical reactivity of iron atoms near room temperature

1990 • 93 citations

Acetylene and ethylene complexes of copper and silver atoms. Matrix isolation ESR study

1980 • 88 citations

Oxidation reactions at variably sized transition metal centers: Fe+n and Nb+n +O2 (n=1–3)

1989 • 84 citations

A study of FeCO− and the 3Σ− and 5Σ− states of FeCO by negative ion photoelectron spectroscopy

1993 • 79 citations

Gas-phase reactions of copper atoms: formation of copper dicarbonyl, bis(acetylene)copper, and bis(ethylene)copper

1991 • 75 citations

Relativistic effects in reactions of the coinage metal dimers in the gas phase

1993 • 70 citations

Force and virial formula in the linear combination of atomic orbitals<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>X</mml:mi><mml:mi>α</mml:mi></mml:math>method and its application to oxygen chemisorption on the Al(111) and Mg(0001) surfaces

1984 • 61 citations

Direct force calculation in the Xα method and its application to chemisorption of an oxygen atom on the Al(111) surface

1981 • 60 citations

Cryochemical studies. 3. ESR studies of the reaction of Group IB metal atoms with acetylene and phenylacetylene in a rotating cryostat

1983 • 56 citations

Local-density-functional total energy gradients in the linear combination of Gaussian-type orbitals method

1990 • 56 citations

Theoretical study of chemisorption of carbon monoxide on copper clusters

1992 • 52 citations

Orbital forces and chemical bonding in density-functional theory: Application to first-row dimers

1986 • 40 citations

Singlet- and triplet-state (ethene)nickel: a density functional study

1993 • 39 citations

Orbital forces in the density-functional formalism: Application to the copper dimer

1985 • 38 citations

Association reactions of nickel atoms with carbon monoxide and alkenes at room temperature: binding energy of NiC2H4

1992 • 37 citations

Temperature dependence of the reaction of nickel clusters with deuterium

1993 • 36 citations

Copper atom-acetylene complexes. Matrix isolation electron spin resonance study

1978 • 20 citations

Reaction of the copper dimer, Cu2 with ethylene in the gas phase

1993 • 18 citations

Association reactions of transition metal atoms with simple molecules near room temperature

1992 • 10 citations