Mehrelektronenmodelle in der organischen Chemie

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction

1955 • 3,424 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 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

Atomic Screening Constants from SCF Functions

1963 • 2,375 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

Quantentheoretische Beitr�ge zum Benzolproblem

1931 • 1,868 citations

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

1953 • 1,620 citations

Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium

1929 • 1,578 citations

Self-Consistent Orbitals for Radicals

1954 • 1,548 citations

Ab Initio Computations in Atoms and Molecules

1965 • 1,526 citations

Localized Atomic and Molecular Orbitals

1963 • 1,526 citations

Molecular Orbital Theory for Organic Chemists

2013 • 1,498 citations

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

1952 • 1,468 citations

Some Recent Advances in Density Matrix Theory

1960 • 1,428 citations

Electronic Structure and Spectra of Nitrogen Heterocycles

1957 • 1,211 citations

Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

1950 • 1,204 citations

Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another

1960 • 1,204 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

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

Self-consistent field theory of the electron spin distribution in π-electron radicals

1960 • 679 citations

Single determinant wave functions

1961 • 633 citations

Criteria for the Construction of Good Self-Consistent-Field Molecular Orbital Wave Functions, and the Significance of LCAO-MO Population Analysis

1962 • 608 citations

Calculations of the Lower Excited Levels of Benzene

1938 • 498 citations

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions

1966 • 459 citations

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

1955 • 448 citations

The molecular orbital theory of chemical valency XVI. A theory of paired-electrons in polyatomic molecules

1953 • 434 citations

Gaussian Lobe Function Expansions of Hartree—Fock Solutions for the First-Row Atoms and Ethylene

1966 • 432 citations

Hyperconjugation^*

1941 • 366 citations

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

1953 • 351 citations

Molecular Energy Levels and Valence Bonds

1931 • 340 citations

Localized Atomic and Molecular Orbitals. II

1965 • 305 citations

Superposition of Configurations and Natural Spin Orbitals. Applications to the He Problem

1959 • 305 citations

Electron Densities in Semiquinones by Paramagnetic Resonance

1956 • 295 citations

Electronic Structure of N2, CO, and BF

1964 • 286 citations

Band Theory, Valence Bond, and Tight-Binding Calculations

1962 • 267 citations

Ground States of Conjugated Molecules. II. Allowance for Molecular Geometry^1a,b

1965 • 264 citations

The Electronic Spectra of Cata-Condensed Hydrocarbons

1954 • 253 citations

Orthogonalization Procedures and the Localization of Wannier Functions

1957 • 253 citations

Molecular SCF Calculations on CH₄, C₂H₂, C₂H₄, C₂H₆, BH₃, B₂H₆, NH₃, and HCN

1966 • 248 citations

Simple Basis Set for Molecular Wavefunctions Containing First- and Second-Row Atoms

1964 • 245 citations

Unrestricted Hartree—Fock Calculations. I. An Improved Method of Computing Spin Properties

1964 • 237 citations

Resonance and conjugation—II Factors determining bond lengths and heats of formation

1960 • 228 citations

On the Pi-Electron Approximation and Its Possible Refinement

1956 • 216 citations

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

1952 • 199 citations

One-Center Basis Set SCF MO's. III. H2O, H2S, and HCl

1964 • 198 citations

The density matrix in self-consistent field theory I. Iterative construction of the density matrix

1956 • 197 citations

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

1950 • 192 citations

One-Center Basis Set SCF MO's. I. HF, CH4, and SiH4

1964 • 192 citations

SCF calculations of aromatic hydrocarbons the variable ? approximation

1965 • 186 citations

Calculation of the Barrier to Internal Rotation in Ethane

1963 • 185 citations

Ab initio computations in atoms and molecules

2000 • 154 citations

Approximate Wave Functions for Atomic Be

1960 • 152 citations

Self-Consistent Group Calculations on Polyatomic Molecules. I. Basic Theory with an Application to Methane

1965 • 142 citations

Ground States of Conjugated Molecules. III. Classical Polyenes¹

1965 • 139 citations

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

1958 • 137 citations

Die L�sung des quantenmechanischen Zwei-Elektronenproblems durch unmittelbare Bestimmung der nat�rlichen Einelektronenfunktionen

1963 • 137 citations

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

1965 • 135 citations

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

1966 • 128 citations

Approximate Hartree-Fock Calculations for the Hydrogen Fluoride Molecule

1962 • 128 citations

Some remarks on the Pariser-Parr-Pople method

1970 • 124 citations

A Semi-empirical Approach to the SCF Molecular Orbitals

1955 • 124 citations

Relativistic Correction for Analytic Hartree-Fock Wave Functions

1964 • 118 citations

One-Center Basis Set SCF MO's. II. NH3, NH4+, PH3, PH4+

1964 • 113 citations

Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions

1966 • 108 citations

Electronic Structures and Spectra of Some Nitrogen-Oxygen Compounds

1961 • 104 citations

The density matrix in may-electron quantum mechanics III. Generalized product functions for beryllium and four-electron ions

1963 • 103 citations

On the Electronic Structure and Electronic Spectra of Ethylene-Like Molecules

1955 • 95 citations

192. Unstable intermediates. Part IV. Electron spin resonance studies of univalent aromatic hydrocarbon ions

1959 • 93 citations

Note on the Separability Theorem for Electron Pairs

1961 • 91 citations

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

1954 • 86 citations

Hartree—Fock Approximation of CH4 and NH4+

1963 • 83 citations

Approximate Wave Functions for the Ground State of Helium

1958 • 79 citations

Single-Center Molecular Wave Functions

1967 • 74 citations

Unrestricted Hartree—Fock Solutions for Closed-Shell Molecules

1967 • 74 citations

Pariser-Parr-Pople-Rechnungen an Molek�len mit Aminogruppen

1966 • 73 citations

The SPO (Split p-Orbital) Method and Its Application to Ethylene

1961 • 73 citations

The molecular orbital theory of organic chemistry

1972 • 71 citations

Calculation of Electronic Spectra of Nonalternant Conjugated Hydrocarbons by the Semiempirical Method of Limited Configuration Interaction

1964 • 63 citations

Theory of Electronic Excitation and Reorganization in the Formaldehyde Molecule

1960 • 61 citations

Zero Differential Overlap in ϕ-Electron Theories

1966 • 60 citations

Mathematical Problems in the Complete Quantum Predictions of Chemical Phenomena

1960 • 55 citations

On the validity of the electron pair approximation for the Beryllium ground state

1965 • 55 citations

ELECTRON PAIRS IN THE BERYLLIUM ATOM¹

1962 • 52 citations

Spin Density in Pyrene Negative Ion

1961 • 51 citations

Correlation Energy Calculation for the 1Σg+ Ground State of the Nitrogen Molecule

1965 • 50 citations

LCAO Wave Functions for Hydrogen Fluoride with Hartree-Fock Atomic Orbitals

1959 • 48 citations

Ground States of Conjugated Molecules. IV. Estimation of Chemical Reactivity¹

1965 • 46 citations

On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals

1966 • 45 citations

The density matrix in self-consistent field theory - III. Generalizations of the theory

1957 • 43 citations

Approximate Natural Orbitals for Four-Electron Systems

1965 • 43 citations

Electron spin densities in alternant hydrocarbon mononegative and mono-positive ions and in odd alternant hydrocarbon radicals

1958 • 43 citations

Self-Consistent Group Calculations on Polyatomic Molecules. II. Hybridization and Optimum Orbitals in Water

1965 • 43 citations

The Theory of Pair-Correlated Wave Functions

1966 • 41 citations

Correlation Energy in the CH4 Molecule

1963 • 41 citations

Dissociation Energy Computations in Diatomic Molecules: An Example

1963 • 39 citations

Pariser-Parr-Pople-Rechnungen an Molek�len mit Aminogruppen

1966 • 37 citations

Das SCF-LCGO-MO-Verfahren

1964 • 33 citations

Meet the chairmen of the Mexico city spring meeting, April 28–May 1

1974 • 33 citations

Correlation Energy of Ethylene and Acetylene

1965 • 33 citations

Recent Developments in the Generalized Hückel Method

1964 • 32 citations

Electron Correlation and Electron-Pair Wavefunction for the Beryllium Atom

1965 • 31 citations

Gaussian Wavefunctions for the 10-Electron Systems. II. Hydrogen Fluoride

1964 • 31 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

Studies on the Alternant Molecular Orbital Method. V. A Many-Parameter Energy Expression for States with Different Multiplicities; Application to Benzene

1963 • 27 citations

Self-Consistent Field Calculation of the Ground State of Methane

1964 • 27 citations

Ground states of conjugated molecules—V

1965 • 27 citations

The electronic structure of hydrogen fluoride

1959 • 24 citations

One-Center-Expansion—Configuration-Interaction Studies on CH4 and NH3

1966 • 24 citations

Ground states of conjugated molecules—VI

1965 • 24 citations

Method of Alternant Orbitals for Allyl

1961 • 23 citations

On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals

1966 • 23 citations

Das SCF-LCGO-MO-Verfahren. II. Das H₂-Molekül

1965 • 21 citations

Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Graussian type functions

1967 • 19 citations

Open-Shell Wave Functions for Conjugated Hydrocarbons

1961 • 19 citations

Molecular Orbital Theory of the Spin Properties of Conjugated Molecules

1965 • 18 citations

Ein neues Programm zur quantentheoretischen Berechnung von Molekülen und Atomsystemen

1964 • 17 citations

One-Center Wavefunction for the Hydrogen Molecule Ion

1963 • 17 citations

Relation of Sinanoğlu's Theory of ``Exact Pairs'' to the First Iteration, beyond SCF, in Separated-Pair Theory

1963 • 17 citations

On the Correlation Energy in the CH4 Molecule

1964 • 17 citations

Triple Bond in N2 and CO

1967 • 15 citations

Gaussian Wavefunctions for the 10-Electron Systems. I. Neon

1964 • 13 citations

MANY-ELECTRON THEORY OF ATOMS, MOLECULES AND THEIR INTERACTIONS

1964 • 9 citations

The π-Energy Levels of Ethylene

1953 • 9 citations

Methoden und Erkenntnisse der Quantenchemie Teil I (Physikalisch‐mathematische Grundlagen)

1966 • 6 citations

Die Berechnung der Potentialflächen von mehratomigen Systemen nach der Methode der Ladungsentwicklungen

1964 • 5 citations

N° 94. — Sur le calcul des densités de spin des radicaux aromatiques

1962 • 4 citations

Zur Verwendung der vollst�ndigen Laguerre-Funktionen bei quantenchemischen Rechnungen

1963 • 4 citations

Deleted Work

1955 • 0 citations