On the development of semiempirical methods in the MO formalism

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

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

Electron interaction in unsaturated hydrocarbons

1953 • 2,020 citations

A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.

1953 • 1,947 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

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

1966 • 1,906 citations

Quantentheoretische Beitr�ge zum Benzolproblem

1931 • 1,868 citations

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

1965 • 1,701 citations

A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II

1953 • 1,620 citations

Self-Consistent Orbitals for Radicals

1954 • 1,548 citations

Localized Atomic and Molecular Orbitals

1963 • 1,526 citations

Approximate Self-Consistent Molecular-Orbital Theory. V. Intermediate Neglect of Differential Overlap

1967 • 1,483 citations

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

1952 • 1,468 citations

The Electronic Structure of the Vanadyl Ion

1962 • 1,411 citations

Use of the CNDO Method in Spectroscopy. I. Benzene, Pyridine, and the Diazines

1968 • 1,273 citations

Quantum theory of cohesive properties of solids

1956 • 1,199 citations

Electronegativity. I. Orbital Electronegativity of Neutral Atoms

1962 • 1,116 citations

Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects

1955 • 1,103 citations

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

1965 • 1,074 citations

Quantum theory of atoms, molecules, and the solid state

1966 • 1,064 citations

Theory of the Electronic Spectra and Structure of the Polyacenes and of Alternant Hydrocarbons

1956 • 1,052 citations

Some remarks on the Pariser-Parr-Pople method

1964 • 1,007 citations

Molecular Orbitals in Chemistry Physics and Biology

1965 • 774 citations

Quantum theory of molecular electronic structure

1980 • 717 citations

Quantentheoretische Beitr�ge zum Problem der aromatischen und unges�ttigten Verbindungen. III

1932 • 682 citations

Quelques aspects de la théorie des orbitales moléculaires

1949 • 654 citations

The electronic structure of conjugated systems I. General theory

1947 • 643 citations

Electronic Structure and Spectra of Some Nitrogen Heterocycles

1957 • 613 citations

The molecular orbital theory of chemical valency VIII. A method of calculating ionization potentials

1951 • 565 citations

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

1967 • 515 citations

Calculations of the Lower Excited Levels of Benzene

1938 • 498 citations

A Quantum Mechanical Investigation of the Orientation of Substituents in Aromatic Molecules

1942 • 463 citations

Quantum Theory of Many-Particle Systems. II. Study of the Ordinary Hartree-Fock Approximation

1955 • 448 citations

Use of the CNDO Method in Spectroscopy. II. Five-Membered Rings

1968 • 423 citations

Studies in Molecular Structure. II. LCAO-MO-SCF Wave Functions for Selected First-Row Diatomic Molecules

1960 • 399 citations

Atomic Shielding Parameters

1964 • 395 citations

Hyperconjugation^*

1941 • 366 citations

An Improvement in the π-Electron Approximation in LCAO MO Theory

1953 • 351 citations

Electronegativity. II. Bond and Orbital Electronegativities

1963 • 345 citations

A Semiempirical Treatment of molecular Structures. II. Molecular Terms and Application to diatomic Molecules

1964 • 341 citations

812. A simple MO–LCAO method for the calculation of charge distributions in saturated organic molecules

1958 • 339 citations

The Electronic Spectra of Aromatic Molecules IV: Excited States of Odd Alternant Hydrocarbon Radicals and Ions

1955 • 333 citations

The electronic structure of some diatomic molecules

1929 • 310 citations

The electronic structure of an icosahedron of boron atoms

1955 • 304 citations

The Electronic Spectra of Aromatic Molecules II: A Theoretical Treatment of Excited States of Alternant Hydrocarbon Molecules based on Self-Consistent Molecular Orbitals

1955 • 271 citations

SCFMO calculations of heteroatomic systems with the variable? approximation

1966 • 249 citations

Molecular Orbital Calculations of the Lower Excited Electronic Levels of Benzene, Configuration Interaction Included

1950 • 246 citations

Analytic Atomic Wave Functions

1930 • 230 citations

On the Pi-Electron Approximation and Its Possible Refinement

1956 • 216 citations

Extended Hückel Theory. II. σ Orbitals in the Azines

1964 • 216 citations

The electronic structure of the borides M B ₆

1954 • 213 citations

Quantum theory of cohesive properties of solids

2001 • 202 citations

A Method for Estimating Electronic Repulsion Integrals Over LCAO MO'S in Complex Unsaturated Molecules

1952 • 199 citations

The molecular orbital theory of chemical valency. IV. The significance of equivalent orbitals

1950 • 192 citations

Approximate Formulas for Many-Center Integrals in the Theory of Molecules and Crystals

1953 • 189 citations

On the Three- and Four-Center Integrals in Molecular Quantum Mechanics

1951 • 181 citations

Semiempirical Molecular Orbitals for General Polyatomic Molecules. II. One-Electron Model Prediction of the H–O–H Angle

1965 • 176 citations

Ionization potentials and electron affinities of conjugated hydrocarbon molecules and radicals

1955 • 175 citations

LCAO MO CALCULATIONS ON SATURATED HYDROCARBONS AND THEIR SUBSTITUTED DERIVATIVES

1955 • 166 citations

Resonance energies and charge distributions of unsaturated hydrocarbon radicals and ions

1954 • 158 citations

Studies on the Alternant Molecular Orbital Method. I. General Energy Expression for an Alternant System with Closed-Shell Structure

1962 • 150 citations

Molecular Orbital Theory for Large Molecules. Approximation of the SCF LCAO Hamiltonian Matrix¹

1966 • 148 citations

Study of the Electronic Structure of Molecules. IV. All-Electron SCF Wavefunction for the Ground State of Pyridine

1967 • 146 citations

Study of the Electronic Structure of Molecules. III. Pyrrole Ground-State Wavefunction

1967 • 145 citations

Deduction of the Zero Differential Overlap Approximation from an Orthogonal Atomic Orbital Basis

1965 • 139 citations

Study of formaldehyde by a ‘self-consistent electronegativity’ molecular–orbital method

1958 • 137 citations

Ground States of Conjugated Molecules. I. Semiempirical SCF MO Treatment and Its Application to Aromatic Hydrocarbons

1965 • 135 citations

Ground states of .sigma.-bonded molecules. I. Semiempirical S.C.F. molecular orbital treatment of hydrocarbons

1967 • 133 citations

Ground States of Conjugated Molecules. VII. Compounds Containing Nitrogen and Oxygen

1966 • 128 citations

A molecular orbital theory of hydrocarbons

1964 • 126 citations

A Semi-empirical Approach to the SCF Molecular Orbitals

1955 • 124 citations

Some remarks on the Pariser-Parr-Pople method

1970 • 124 citations

Consistency requirement in the Pariser-Parr-Pople model

1967 • 124 citations

The molecular orbital theory of chemical valency. III. Properties of molecular orbitals

1950 • 123 citations

A Semiempirical Treatment of Molecular Structures. I. Electronegativity and Atomic Terms

1964 • 121 citations

Equivalent orbitals in molecules of known symmetry

1949 • 120 citations

On the basis of orbital theories

1955 • 120 citations

Some Properties of Semiempirical Hamiltonians

1967 • 116 citations

Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. I. General Analysis in the Tight-Binding Formulation

1961 • 115 citations

Derivation and Analysis of the Pariser–Parr–Pople Model

1968 • 114 citations

Charge Distributions in Positive Ions and Ionization Energies of Conjugated Hydrocarbons

1962 • 113 citations

The valence-bond theory of molecular structure - III. Cyclo butadiene and benzene

1955 • 105 citations

On the Theory of the Structure of CH4 and Related Molecules: Part III

1934 • 100 citations

Approximateab initiocalculations on polyatomic molecules

1967 • 99 citations

Three Remarks on Molecular Orbital Theory of Complex Molecules

1960 • 95 citations

Semiempirical Method for the Determination of Localized Orbitals in Molecules

1968 • 94 citations

Molecular Orbital Theories of Inorganic Complexes

1968 • 94 citations

Basis of extended H�ckel formalism

1968 • 89 citations

The valence-bond theory of molecular structure II. Reformulation of the theory

1954 • 86 citations

Configurations électroniques incomplètes

1954 • 85 citations

Approximate self-consistent field molecular orbital calculations for valence shell electronic states

1967 • 81 citations

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

1968 • 78 citations

Electron interaction in molecules

1967 • 78 citations

On the Theory of the Structure of CH4 and Related Molecules: Part II

1933 • 74 citations

Sur les états électroniques des protéines

1961 • 72 citations

Improved single-particle propagators in the theory of conjugated systems

1965 • 71 citations

Maximum Overlap Atomic and Molecular Orbitals

1961 • 71 citations

Preliminary Results of a Self-Consistent-Field Study of the Benzene Molecule

1965 • 70 citations

SCF MO calculations of heteroatomic systems with the variable ? approximation

1969 • 69 citations

A Semiempirical Treatment of Molecular Structures. III. Equipotential Orbitals for Polyatomic Systems

1965 • 66 citations

Theory of Electronic Excitation and Reorganization in the Formaldehyde Molecule

1960 • 61 citations

Coulomb repulsion integrals (pp¦pp) and bonding power of an atom in a given valence state

1956 • 60 citations

Electronic Structures and Spectra of Nitromethane and Nitrogen Dioxide

1960 • 60 citations

Propagators for Alternant Hydrocarbon Molecules

1965 • 59 citations

Semi-empirical Parameters in pi-Electron Systems. I. Method and Application to Pure Hydrocarbons.

1967 • 58 citations

The molecular orbital theory of chemical valency VII. Molecular structure in terms of equivalent orbitals

1951 • 58 citations

The density matrix in self-consistent field theory II. Applications in the molecular orbital theory of conjugated systems

1956 • 58 citations

Traitement L.C.A.O. amélioré des molécules conjuguées

1960 • 56 citations

Variational Calculation of Ethylene

1962 • 56 citations

Studies on the Alternant Molecular Orbital Method. IV. Generalization of the Method to States with Different Multiplicities

1962 • 56 citations

Sigma and Pi Changes in Valence States of Pi-Electron Theory and One-Center Coulomb Repulsion Parameters

1965 • 56 citations

Electronic States of Diatomic Molecules: The Oxygen Molecule

1953 • 51 citations

Inertial effects in discrete sites model of rotational freedom. Autocorrelation function and dipolar absorption

1968 • 51 citations

Complete configuration interaction calculation of singlet energy levels of benzene in ?-electron approximation

1965 • 51 citations

Pi-Electron Hamiltonian

1967 • 50 citations

THE SPLIT p-ORBITAL (S.P.O.) METHOD. III. RELATIONSHIP TO OTHER M.O. TREATMENTS AND APPLICATION TO BENZENE, BUTADIENE, AND NAPHTHALENE¹

1962 • 49 citations

Interpr�tation structurale des spectres hyperfins des radicaux libres et m�thodes de chimie quantique

1965 • 49 citations

533. A quantum-mechanical treatment of aliphatic compounds. Part I. Paraffins

1953 • 48 citations

Semiempirical Molecular-Orbital Theory of Molecular Spectra. II. Approximate Open-Shell Theory

1967 • 48 citations

Charge displacement in substituted paraffins

1957 • 47 citations

Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der <scp>SCF</scp><scp>MO</scp><scp>LC</scp>(<scp>LCGO</scp>) Methode. I. Das Cyclopentadienylanion (C₅H)

1967 • 44 citations

Pi Electronic Structure of the Benzene Molecule

1963 • 44 citations

Nouveau procédé de calcul semi-théorique des intégrales coulombiennes mono et dicentriques

1958 • 43 citations

An Improved LCAO-MO-SCF π-Electron Method. I. Hydrocarbons

1966 • 43 citations

A molecular orbital theory of hydrocarbons

1965 • 42 citations

Electronic Structure of Sulfate, Thiosulfate, and Related Ions. I. Calculation of Molecular Orbital Energy Levels

1966 • 42 citations

Semi-empirical Molecular Orbital Studies of Aromatic Hydrocarbons. I.

1964 • 42 citations

On the Parameters Used in Semiempirical Molecular Orbital Theory for Conjugated Hydrocarbons

1961 • 41 citations

Recherches théoriques sur les complexes

1965 • 40 citations

Pi-Electron Hamiltonian. II. Inclusion of Self-Consistent Screening

1968 • 38 citations

Self-Consistent Methods in Hückel Theory

1968 • 38 citations

Emploi de méthodes matricielles pour le calcul de la structure électronique des grandes molécules conjuguées

1963 • 38 citations

The application of electronic digital computers to molecular orbital problems - II. A new approximation for hetero-atom systems

1956 • 38 citations

Studies on the Alternant Molecular Orbital Method. III. A Many-Parameter Energy Expression for Systems with Closed-Shell Structure

1962 • 36 citations

Split-Shell Molecular Orbitals for Sigma-Bonded Systems: Hydrogen Halides

1965 • 35 citations

Theory of free radicals of organic chemistry

1934 • 35 citations

A Modification of Koopmans' Theorem for Conjugated Hydrocarbons

1960 • 33 citations

Energies of Excited Electronic States as Calculated with the Zero Differential Overlap Approximation

1961 • 30 citations

Maximum-Overlap Directed-Hybrid Orbitals

1961 • 28 citations

Toward an Improved<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>π</mml:mi></mml:math>-Electron Theory

1963 • 28 citations

The Iterative Extended H�ckel Method (IEHM)

1968 • 28 citations

Zur Theorie der π-Elektronensysteme

1960 • 27 citations

Toward a Better 2pπ-Atomic Orbital for π-Electron Theory¹

1966 • 27 citations

Possible reinterpretation of the Pariser-Parr-Pople theory

1967 • 26 citations

A New Semiempirical Approach to the Quantum Theoretical Study of Unsaturated Molecules

1963 • 25 citations

?-electron approximation in pyridine and related compounds

1966 • 24 citations

Theoretical studies in the chemistry and physics of heterocycles

1966 • 24 citations

Configuration Interaction in Molecular-Orbital Theory

1967 • 22 citations

An Improvement in the calculation of electron repulsion integrals in Pariser-Parr-Pople theory?Electron interactions in molecules

1966 • 22 citations

Recherches compl�mentaires sur la th�orie L.C.A.O. am�lior�e

1967 • 22 citations

Valence States of Carbon in π-Electron Systems. I. Alternant-Hydrocarbon Ground States

1967 • 21 citations

The electronic structure of trans-butadiene calculated by the standard excited state method

1954 • 21 citations

On the Application of Zero Differential Overlap Methods to Complex Molecules.

1967 • 21 citations

Reciprocal Mean for the Semiempirical Evaluation of Resonance Integrals

1966 • 21 citations

Correlations between tetrahedrally localized orbitals

1968 • 20 citations

A REFINED ALTERNANT MOLECULAR ORBITAL TREATMENT OF THE GROUND STATE OF BENZENE

1962 • 20 citations

Core and repulsion integrals for Löwdin orthogonalized atomic orbitals in pi-electron systems

1965 • 19 citations

Connections between current?-electron theories

1966 • 18 citations

Approximation methods for all-electron calculations. The formaldehyde molecule

1968 • 18 citations

LCAO MO Procedure for Determining π-Electron Screening and the Low-Lying Excitations of Conjugated Hydrocarbons

1968 • 18 citations

A stationary principle for discontinuous trial functions and a framework for zero-differential-overlap theories of electronic structure

1967 • 18 citations

Some remarks on approximation formulae used for molecular calculations

1966 • 17 citations

Semi-empirical SCF-LCAO theory with overlap

1963 • 17 citations

A comment on some approximations for the resonance integrals used in semi-empirical calculations

1968 • 17 citations

A Semi-empirical MO Theory of σ Electron Systems. I. General Theory

1964 • 16 citations

Une approximation pour des paramètres semi-empiriques dans le calcul LCAO des molécules organiques conjuguées

1964 • 15 citations

Role of d-Hybridization in the Pi Molecular Orbitals of Unsaturated Hydrocarbons

1963 • 14 citations

The variable core approach in the SCF MO calculation of heteroatomic systems

1968 • 14 citations

Some comments on the parameter choices for S.C.M.O. calculations on five membered heteroatomic ?-electron systems

1968 • 13 citations

Traitement L.C.A.O. amélioré des molécules conjuguées

1960 • 13 citations

Some Remarks on the Extended Hückel Approximation in the Independent-Electron MO Theory

1967 • 13 citations

Pariser-Parr-Pople-Rechnungen mit?- und?-Basisorbitalen

1966 • 13 citations

Pi-Electron Correlation in the Carbon Negative Ion Valence State

1965 • 12 citations

Quantum Theory of Atoms and Molecules

1967 • 12 citations

On Cusachs' Semiempirical H2O Calculation

1966 • 12 citations

Ground state wavefunctions of some conjugated carbon compounds ? NPSO method

1966 • 11 citations

Significance of the Pariser Approximation on the One-Center Electron Repulsion Integral

1967 • 11 citations

Correlation Energy and the One-Center Coulomb Repulsion Integral

1963 • 11 citations

Les niveaux d'énergie électronique dans l'éthylène

1954 • 10 citations

Nouveau procédé de calcul semi-théorique des intégrales électroniques (Suite)

1959 • 10 citations

Valence states of carbon in π-electron systems

1967 • 10 citations

Recherches compl�mentaires sur la th�orie LCAO am�lior�e

1966 • 10 citations

Notizen: Erste Mitteilung über Absolutrechnungen nach der neuen SCF-MO-LC(LCGO)-Methode am Benzol und Cyclopentadienylanion

1966 • 10 citations

On the Approximation of Zero Differential Overlap

1961 • 9 citations

Polycentric 2pπ electron repulsion integrals for the benzene molecule

1965 • 9 citations

On invariant procedures in approximate SCF MO theories

2009 • 9 citations

Semiempirical calculations on triplet and doublet states

1968 • 7 citations

The Effect of 3p Electrons: Energy Levels of Ethylene

1955 • 7 citations

Molecular Fragments of Heterocyclic Aromatic Compounds. II

1968 • 6 citations

Molecular Orbital Study of Hydrated Titatium Ion

1967 • 6 citations

On Cusachs' Semiempirical H2O Calculation

1966 • 5 citations

On the importance of correlation effects for the parameters of semi-empirical molecular orbital calculations

1967 • 4 citations

A new approach to the molecular orbital theory of bonding

1965 • 3 citations

Partial Variational Calculations on -electron Systems: An Atomic Analogue

1960 • 2 citations

Remark on the Mulliken Approximation and Its Possible Extension

1967 • 1 citations