Application of Molecular Orbital Theory to Catalysis

Introduction to Solid State Physics

1957 • 22,073 citations

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

1955 • 10,259 citations

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

1934 • 6,923 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

An Extended Hückel Theory. I. Hydrocarbons

1963 • 4,551 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

Atomic Shielding Constants

1930 • 2,758 citations

Introduction to Solid State Physics

1967 • 2,705 citations

Atomic Screening Constants from SCF Functions

1963 • 2,375 citations

Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems

1966 • 1,906 citations

Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures

1965 • 1,701 citations

The Spectra and Electronic Structure of the Tetrahedral Ions MnO4−, CrO4−−, and ClO4−

1952 • 1,468 citations

Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons

1967 • 1,426 citations

The Electronic Structure of the Vanadyl Ion

1962 • 1,411 citations

Interaction of orbitals through space and through bonds

1971 • 1,406 citations

Approximate Self-Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap

1965 • 1,074 citations

Formulas and Numerical Tables for Overlap Integrals

1949 • 943 citations

Approximate Self-Consistent Molecular Orbital Theory. IV. Calculations on Molecules Including the Elements Sodium through Chlorine

1967 • 515 citations

Approximate Radial Functions for First-Row Transition-Metal Atoms and Ions. I. Inner-Shell, 3d and 4s Atomic Orbitals

1962 • 492 citations

Extended hückel theory—v

1966 • 339 citations

Statistics and stability of small assemblies of atoms

1972 • 239 citations

Molecular processes on solid surfaces

1970 • 236 citations

Nitrosonium Nitrate. Isolation at 79°—205°K and Infrared Spectra of the Polymorphic Compound

1965 • 233 citations

Configuration, Energy, and Heat Capacity of Small Spherical Clusters of Atoms

1970 • 174 citations

Approximate analytical orbital functions for second and third-row transition metals

1966 • 173 citations

Molecular processes on solid surfaces

1969 • 173 citations

Electron Affinities of the Heavy Elements

1969 • 163 citations

Calculated Properties of Metal Aggregates. II. Silver and Palladium

1971 • 153 citations

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

1971 • 151 citations

Linear Combination of Atomic Orbital-Molecular Orbital Treatment of the Deep Defect Level in a Semiconductor: Nitrogen in Diamond

1970 • 144 citations

The theory of the photographic process

1943 • 142 citations

The Structure and Catalytic Properties of Palladium-Silver and Palladium-Gold Alloys

1972 • 134 citations

Molecular orbital models for hydrogen adsorption on different sites of a nickel crystal

1972 • 132 citations

A molecular orbital approach to chemisorption

1971 • 119 citations

Migration and capture processes in heterogeneous nucleation and growth

1970 • 106 citations

Nucleation and growth of Ag and Pd on amorphous carbon by vapor deposition

1973 • 100 citations

Electron affinities of Cu and Ag

1973 • 99 citations

Calculated Properties of Metal Aggregates. I. Diatomic Molecules

1971 • 97 citations

Molecular orbital description of catalysis by metal clusters

1973 • 95 citations

A Method for Molecular Orbital Calculations for Metal Complexes

1966 • 80 citations

QUANTUM MECHANICS OF ACTIVATED ADSORPTION

1932 • 80 citations

On the problem of defining the charge on an atom in a molecule

1968 • 78 citations

Molecular-Orbital Model for KCl: Tl

1971 • 76 citations

Mass Spectrometric Study of the Vaporization of Cuprous Chloride and the Dissociation Energy of Cu3Cl3, Cu4Cl4, and Cu5Cl5

1971 • 73 citations

Semi-empirical LCAO band structures

1971 • 63 citations

Calculated properties of metal aggregates

1973 • 60 citations

Molecular orbitals for general polyatomic molecules. I

1967 • 56 citations

Molecular orbital theory of the diatomic molecules of the first row transition metals

1972 • 54 citations

Chemisorption theory and the surface molecule

1972 • 54 citations

Electronic Properties for Pd Metal and Its Ferromagnetic Alloys –On the Number of Holes in the 4d-Band of Pd Metal–

1966 • 53 citations

Free energy of small face centred cubic clusters of atoms

1973 • 52 citations

Extended Hueckel calculations of the molecular orbitals in bis(.beta.-ketoenolate) complexes of copper(II) and nickel(II)

1967 • 51 citations

Extended Hueckel calculations on the color of sulfur chains and rings

1972 • 50 citations

Molecular Orbital Approach to Chemisorption. IV. LCAO Band Structures and the Molecular Unit Cell

1972 • 43 citations

Orbital-Symmetry Rules for Chemisorption and Catalysis

1972 • 39 citations

Dissociation Energy of CuCl and Cu2Cl2 Gaseous Molecules

1972 • 37 citations

Hartree‐Fock Calculation of Electron States in Small Aggregates of Lithium and Beryllium Atoms

1972 • 36 citations

Effect of Ligand-Field Terms in Approximate Molecular-Orbital Calculations on Metal Complexes

1969 • 36 citations

The configurational contribution to the free energy of small face centered cubic clusters

1972 • 35 citations

Some model calculations for adsorption on transition metals

1969 • 33 citations

Approximate Molecular Orbital Calculations for the Transition-Metal Carbonyls, Ni(CO)4, Co(CO)4−, Fe(CO)4=, Fe(CO)5, and Cr(CO)6

1970 • 29 citations

Semiempirical Molecular-Orbital Treatment of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>U</mml:mi></mml:math>Band in LiF:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mo>−</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>

1972 • 29 citations

Preferential Orientation of CO Adsorption on Ni as Determined by Extended Hückel Calculations

1972 • 29 citations

Isolectronic principle and the accuracy of binding energies in the Hueckel method

1969 • 27 citations

Molecular orbital description of the metal-semiconductor interface of AgAgBr

1973 • 26 citations

The electronic properties of nickel-palladium alloys

1956 • 26 citations

Application of extended Hueckel theory to the calculation of the potential energy curve of diatomic copper

1968 • 24 citations

An investigation of the high-frequency form of carbon monoxide chemisorbed on nickel oxide

1973 • 21 citations

Molecular-orbital models of chemisorption

1967 • 20 citations

Unstable intermediates. Part LXX. An electron spin resonance study of silver radicals trapped in frozen aqueous sulphuric acid

1970 • 20 citations

Extended Hückle Calculations of Relative Chemisorption Energies

1971 • 19 citations

Addition of Symmetrical Diatomic Molecules to Benzene

1935 • 18 citations

LCAO-MO study of the lithium crystal

1969 • 15 citations

The Bonding of Adsorbed Species at Catalyst Surfaces

1966 • 13 citations

The 3D electronic band calculation of nickel by the extended Hu¨ckel method

1973 • 13 citations

Reduction of silver ions incorporated in alkali halide crystals by hydrogen

1963 • 12 citations

LCAO-MO Formulation of Pseudopotential Theory

1970 • 6 citations

Charge separation in a heteronuclear molecule: II, effects on calculated molecular properties

2009 • 3 citations