Model Hamiltonians in the study of chemisorption and catalysis

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Ground states of molecules. 38. The MNDO method. Approximations and parameters

1977 • 5,066 citations

Approximate molecular orbital theory

1970 • 3,604 citations

On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals

1950 • 2,996 citations

Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen

1977 • 1,345 citations

Surface Structures and Properties of Diamond-Structure Semiconductors

1961 • 409 citations

Surface States and Surface Bonds of Si(111)

1973 • 254 citations

Ground States of σ-Bonded Molecules. IV. The MINDO Method and Its Application to Hydrocarbons

1969 • 250 citations

Surface Potential, Charge Density, and Ionization Potential for Si(111)-a Self-Consistent Calculation

1974 • 161 citations

Molecular Orbital Approach to Chemisorption. II. Atomic H, C, N, O, and F on Graphite

1971 • 151 citations

Low-energy electron diffraction studies of (100) and (111) surfaces of semiconducting diamond

1964 • 108 citations

Electronic States of CH and NH

1970 • 99 citations

Approximate molecular orbital theory for inorganic molecules

1970 • 85 citations

Structure and transformation characteristics of impurity stabilized phases on the Si(111) surface

1971 • 83 citations

Localized model for hydrogen chemisorption on the silicon (111) surface

1979 • 82 citations

Accurate ab initio calculation of the BeH molecule. I. The X 2Σ+ and A 2Π states

1973 • 77 citations

Chemisorption of oxygen atoms on aluminum (100): A molecular-orbital cluster study

1977 • 70 citations

Ab initiocalculations on hydrogen-bounded silicon clusters

1981 • 62 citations

Adsorption and surface penetration of atomic hydrogen at the open site of Si(111): Anab initiocluster-model study

1981 • 56 citations

Approximate molecular orbital theory for inorganic molecules

1970 • 40 citations

Orbital-Symmetry Rules for Chemisorption and Catalysis

1972 • 39 citations

Electronic properties of metal clusters: size effects

1981 • 34 citations

Ab initio HF versus semi-empirical results of chemisorption calculations of hydrogen on graphite

1981 • 29 citations

Theoretical approach to fluorine substitution in X2NO and X2CN free radicals. Comparison between ab initio UHF and RHF + perturbation treatments

1983 • 25 citations

A re-examination of the justification of neglect of differential overlap approximations in terms of a power series expansion inS

1980 • 22 citations

On bridging the gap between extended H�ckel and NDO Type LCAO-MO theories

1980 • 22 citations

A theoretical study of distortions induced by finite size in regular clusters

1977 • 22 citations

Mixed basis set calculations for atomic hydrogen on beryllium(0001)

1982 • 21 citations

A semi-empirical MO-electron correlation method for molecules and the correlation energies of π-system linear and polycyclic hydrocarbons

1972 • 20 citations

Approximate molecular orbital theory for inorganic molecules

1970 • 19 citations

Molecular orbital calculations of atomic hydrogen chemisorption on the beryllium (0001) surface

1981 • 16 citations

Approximate molecular orbital theory for inorganic molecules

1970 • 14 citations

On the cluster approach for calculating electronic energies of solid surfaces

1979 • 14 citations

Application of an economical method for the calculation of molecular correlation energies to the study of a potential energy surface: The HO2 radical dissociation process

1983 • 13 citations

From molecular crystals and organic polymers to chemisorption processes: Importance of local interactions

1981 • 7 citations

Ab initio calculations of the π Hamiltonian of trans-butadiene including electron correlations

1983 • 7 citations

Hybridization and surface relaxation in diamond-like crystals

1983 • 5 citations