Association and insertion complexes of nickel with water and methanol studied using Kohn-Sham theory

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

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 thermochemistry. I. The effect of the exchange-only gradient correction

1992 • 3,103 citations

A multicenter numerical integration scheme for polyatomic molecules

1988 • 2,589 citations

The performance of a family of density functional methods

1993 • 1,882 citations

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

1988 • 1,280 citations

Density functional Gaussian-type-orbital approach to molecular geometries, vibrations, and reaction energies

1992 • 935 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

Application of density functional theory to infrared absorption intensity calculations on transition-metal carbonyls

1992 • 211 citations

Basis-set-free local density-functional calculations of geometries of polyatomic molecules

1993 • 180 citations

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

1992 • 177 citations

Calculations of NMR shielding constants by uncoupled density functional theory

1993 • 154 citations

A b i n i t i o study of the alkali and alkaline-earth monohydroxides

1986 • 139 citations

A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H2CO

1993 • 138 citations

Density functional transition states of organic and organometallic reactions

1994 • 133 citations

The determination of hyperpolarisabilities using density functional theory

1993 • 129 citations

The hyperfine structures of small radicals from density functional calculations

1994 • 125 citations

Theoretical study of the monocarbonyls of first-row transition metal atoms

1993 • 117 citations

Interaction between nickel and the ligand groups carbonyl, water, and phosphine

1985 • 106 citations

Transition metal–ligand bonding. II

1986 • 94 citations

The application of density functional theory to the optimization of transition state structures. I. Organic migration reactions

1990 • 93 citations

The harmonic force field of benzene. A local density functional study

1993 • 91 citations

Theoretical study of linear and bent CrCO, NiCO, and CuCO

1993 • 82 citations

Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method

1988 • 80 citations

Copper carbonyls, Cu(CO) and Cu(CO)3: matrix isolation ESR study

1985 • 75 citations

Transition state structures and reaction profiles from constrained optimization procedure. Implementation in the framework of density functional theory

1994 • 66 citations

A density functional study of FeCO, FeCO−, and FeCO+

1994 • 59 citations

Experimental and theoretical study of oxidative addition reaction of nickel atom to O–H bond of water

1994 • 51 citations

An ab initio study of CuCO

1994 • 51 citations

Theoretical study of the activation of the oxygen-hydrogen bond in water by second-row transition-metal atoms

1993 • 51 citations

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

1993 • 49 citations

A spectroscopic study of the reaction of copper atoms with carbon monoxide in a rotating cryostat: evidence for the formation of monocarbonylcopper, tricarbonylcopper, and hexacarbonyldicopper

1989 • 49 citations

Calculation of equilibrium geometries and harmonic frequencies by theLCGTO-MCP-local spin density method

1990 • 43 citations

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

1993 • 39 citations

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

1992 • 37 citations

How important is correlation in the description of the Ni-H2O interaction

1987 • 33 citations

Numerical grids for density functional calculations of molecular properties

1994 • 30 citations

Geometry optimization using local-density functional methods: Numerical aspects

1988 • 28 citations

The binding in neutral transition metal-water complexes

1986 • 22 citations

Bonding of acetylene to copper atom, dimer, and trimer

1994 • 22 citations

Examination of several exchange-correlation energy functionals by accurate self-consistent atomic calculations

1993 • 20 citations

Experimental and theoretical study of monoligand complexes of nickel atoms with simple alkynes

1994 • 15 citations

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

1992 • 10 citations

Theoretical Aspects of Homogeneous Catalysis, Applications of Ab Initio Molecular Orbital Theory

1996 • 8 citations

<title>Negative ion photoelectron spectroscopy of organometallic radicals: MCO and HMCO complexes of the first transition series</title>

1994 • 5 citations