The electronic structure of molecules by a many-body approach

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

1955 • 10,259 citations

Radiative Transfer

1950 • 8,902 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

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines

1973 • 1,954 citations

Canonical Configurational Interaction Procedure

1960 • 1,309 citations

The Radiation Theories of Tomonaga, Schwinger, and Feynman

1949 • 1,301 citations

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

1968 • 1,273 citations

Electronic Structure and Spectra of Nitrogen Heterocycles

1957 • 1,211 citations

Ionization potentials of some molecules

1962 • 600 citations

Perfluoro effect in photoelectron spectroscopy. II. Aromatic molecules

1972 • 499 citations

Gaussian basis set for molecular wavefunctions containing second-row atoms

1968 • 482 citations

Direct calculation of ionization potentials of closed-shell atoms and molecules

1973 • 321 citations

Photoelectron Spectra of Molecules. I. Ionization Potentials of Some Organic Molecules and Their Interpretation

1969 • 296 citations

One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water

1968 • 291 citations

Complete determination of the structure of pyridine by microwave spectra

1958 • 232 citations

Extended Hückel Theory. II. σ Orbitals in the Azines

1964 • 216 citations

Topics in current chemistry

1975 • 196 citations

Photoelectron Spectra of Azabenzenes and Azanaphthalenes: I. Pyridine, diazines, s‐triazine and s‐tetrazine

1972 • 194 citations

Improved calculations of ionization potentials of closed-shell molecules

1973 • 177 citations

On the breakdown of the Koopmans' theorem for nitrogen

1973 • 166 citations

Molecular Photoelectron Spectroscopy

1964 • 153 citations

Applications of photoelectron spectroscopy. 41. Photoelectron spectra of phosphabenzene, arsabenzene, and stibabenzene

1973 • 148 citations

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

1967 • 146 citations

Measurement of the Quadrupole Coupling Constant and Asymmetry Parameter of the Ring Deuterons in Several Deuterated Benzene Derivatives

1972 • 123 citations

Centrifugal distortion analysis of microwave spectra of asymmetric top molecules. The microwave spectrum of pyridine

1967 • 118 citations

The electronic structure of the azabenzenes an ab initio MO-SCF-LCAO study

1973 • 118 citations

Calculation of the vertical ionization potentials of formaldehyde by means of perturbation theory

1971 • 115 citations

Optimized transformation of four center integrals

1974 • 110 citations

Valence-shell calculations on polyatomic molecules. I. Complete neglect of differential overlap self consistent field calculations on nitrogen and oxygen heterocyclics

1967 • 107 citations

CNDO CI calculations on second-row molecules

1974 • 106 citations

Ionization Potentials of Benzene, Hexadeuterobenzene, and Pyridine from Their Observed Rydberg Series in the Region 600–2000 A

1961 • 104 citations

Photoelectron Spectra of Azabenzenes and Azanaphthalenes: III. The orbital sequence in methyl‐ and trimethylsilyl‐substituted pyridines

1972 • 102 citations

Photoelectron Spektra of Azabenzenes and Azanaphthalenes: II. A Reinvestigation of Azanaphthalenes by High‐Resolution Photoelectron Spectroscopy

1972 • 98 citations

Application of Green's functions to excitations accompanying photoionization in atoms and molecules

1974 • 95 citations

Semi-empirical Parameters in pi-Electron Systems. III. Heteroatomic Molecules Containing Nitrogen.

1968 • 94 citations

Theoretical Study of SO2 Molecular Properties

1970 • 90 citations

Molecular Orbitals for Organic Systems Parametrized from ACF Model Calculations¹

1966 • 89 citations

Photoelectron Spectra of Molecules. II. The Ionization Potentials of Azabenzenes and Azanaphthalenes

1969 • 83 citations

Ionization Potentials

1966 • 77 citations

The electronic structure of pyridine

1969 • 74 citations

XV. Photoelectron, uv, mass and electron impact spectra of pyrazine

1972 • 72 citations

Rydberg series in small molecules

1972 • 67 citations

XIV. Photoelectron, uv, mass and electron impact spectra of s-triazine

1972 • 66 citations

Molecular g Values, Magnetic Susceptibility Anisotropies, Second Moments of the Electronic Charge Distribution, and Molecular Quadrupole Moments in Pyridine

1970 • 55 citations

Lowest Ionization Potentials of Some Nitrogen Heterocyclics

1968 • 54 citations

π-Ionisationspotentiale von Alkylfulvenen, oder die Grenzen des Koopmans-Theorems

1973 • 51 citations

Direct calculation of ionization potentials of atoms and molecules: application to Ne

1974 • 49 citations

Molecular structure of phosphabenzene: Analysis combining electron diffraction and microwave data

1974 • 48 citations

Simple molecular orbital theory interpretation of the photoelectron spectra of the azines ag

1973 • 47 citations

Rydberg series in small molecules

1972 • 45 citations

The microwave spectrum, dipole moment and low frequency vibrational states for phosphabenzene

1972 • 44 citations

Study of the Electronic Structure of Molecules. VIII. All-Electron SCF Wavefunctions for Pyridine Positive Ion, 2A2

1967 • 44 citations

SCF Studies of Pyridine and Pyrazine

1968 • 44 citations

Wechselwirkung der einsamen Elektronenpaare in Pyridazin, Pyrimidin und Pyrazin

1970 • 42 citations

Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. IV. Ethylene, Butadiene, and Benzene

1971 • 42 citations

The photoelectron spectra of benzene. Hexafluorobenzene and pyridine

1967 • 42 citations

A semi-empirical self consistent field molecular orbital calculation on pyridine and pyridinium ion including all valence electrons

1968 • 42 citations

Lone Pair Interaction in Pyridazine, Pyrimidine, and Pyrazine

1970 • 42 citations

Ground states of conjugated molecules. XVII. The l.c.a.o. s.c.f. m.o. treatment of compounds containing nitrogen and oxygen

1970 • 39 citations

THE IONIZATION POTENTIALS OF MONOSUBSTITUTED PYRIDINES BY ELECTRON IMPACT

1963 • 38 citations

π‐Ionization Potentials of Alkylfulvenes, or the Limitations of Koopmans' Theorem

1973 • 37 citations

On the ionization potentials of N2 by a Green’s function approach

1975 • 36 citations

Comments on “Lowest Ionization Potentials of Some Nitrogen Heterocyclics”

1969 • 35 citations

Ionization Potentials of Some Organic Molecules. III. Aromatic and Conjugated Compounds

1956 • 34 citations

Über die Reihenfolge der obersten besetzten Molekülorbitale im Phosphorin‐System

1971 • 31 citations

Ionization Potentials of Some Organic Molecules. V. Heterocyclic Compounds Containing Nitrogen

1957 • 31 citations

A Discussion on photoelectron spectroscopy - Orderings of π and σ ionization potentials in carbocyclic and heterocyclic aromatic compounds

1970 • 31 citations

A CNDO/2 approach to the electronic structure of phosphabenzenes

1970 • 30 citations

Ab initio calculations on large molecules using molecular fragments. Characterization of nitrogen-containing molecules

1972 • 25 citations

Nitrogen nuclear quadrupole coupling constants in heterocyclic molecules from ab initio molecular-orbital wavefunctions

1969 • 24 citations

Photoelektron-spektroskopische Bestimmung des n-Ionisationspotentials von 2-Trimethylsilylpyridin

1969 • 23 citations

Determination of the n-Ionization Potential of 2-Trimethylsilylpyridine by Photoelectron Spectroscopy

1969 • 22 citations

Determination of ionization potentials from photoelectron spectra

1973 • 20 citations

Ionization Potentials of Xylenes and Picolines

1956 • 19 citations

UV Photoelectron Spectra of Heterocyclic Compounds

1974 • 19 citations

Nitrogen lone pairs and the ionization potentials of azines and azoles

1970 • 19 citations

Photoionization studies by total ionization measurements and photoelectron spectra

1969 • 16 citations

Properties of pyridine and pyrazine from ab initio molecular orbital wave functions

1973 • 16 citations

Localized molecular orbitals for aromatic molecules

1974 • 16 citations

On the Position of Electronic States of the Pyridine Molecular Ion

1968 • 6 citations