Calculation of the electronic energy band structure of polyethylene

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

A Rapidly Convergent Descent Method for Minimization

1963 • 4,529 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

Group Theory

1964 • 2,712 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

Space-Charge-Limited Currents in Solids

1955 • 1,655 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

Quantum theory of cohesive properties of solids

1956 • 1,199 citations

Quantum theory of atomic structure

1961 • 1,152 citations

The crystal structure of long-chain normal paraffin hydrocarbons. The “shape” of the <CH2 group

1939 • 1,077 citations

Self-Consistent-Field<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>X</mml:mi><mml:mi>α</mml:mi></mml:math>Cluster Method for Polyatomic Molecules and Solids

1972 • 891 citations

Group Theory in Quantum Mechanics

1960 • 552 citations

Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional Case

1967 • 543 citations

Energy Bands for Solid Argon

1964 • 498 citations

Small Gaussian Expansions of Slater-Type Orbitals

1970 • 449 citations

Bond energies, ionization potentials and electron affinities

1966 • 437 citations

Space Groups and Their Representations

1957 • 319 citations

Self‐Consistent Field Theory for the Electronic Structure of Polymers

1969 • 168 citations

Semi-empirical all valence electrons SCF-MO-CNDO theory

1968 • 129 citations

Application of the Gaussian-Type Orbitals for Calculating Energy Band Structures of Solids by the Method of Tight Binding

1970 • 119 citations

Electric Conduction in Semiconductors

1959 • 104 citations

Electronic Structures of Polymers Using the Tight-Binding Approximation. II. Polyethylene and Polyglycine by the CNDO Method

1970 • 103 citations

Electronic Structures of Linear Polymers. II. Formulation and CNDO/2 Calculation for Polyethylene and Poly(tetrafluoroethylene)

1971 • 92 citations

Electronic Structures of Polymers Using the Tight-Binding Approximation. I. Polyethylene by the Extended Hückel Method

1970 • 88 citations

INDO and MINDO/2 Crystal Orbital Study of Polyacetylene, Polyethylene, and Polyglycine

1972 • 82 citations

All-electrons band structure of polyethylene in the nearest cell approximation

1970 • 73 citations

Simple Lcao band calculation for the ideal polyethylene chain

1968 • 73 citations

Molecular Integrals

1967 • 72 citations

Experimental and Theoretical Study of the Valence Band of Polyethylene

1972 • 67 citations

An assessment of polymer band structure calculations

1971 • 59 citations

Carrier Mobility in Poly(N-Vinylcarbazole)

1969 • 54 citations

Conduction in Paraffinic Polymers

1965 • 53 citations

A comparison of ab initio, extended Hückel and CNDO band structures for polyene and polyethylene

1971 • 42 citations

Study of the Electronic Structure of Molecules. XIV. Point Charge Perturbation on Periodic Systems

1971 • 41 citations

Thermoluminescence and thermally stimulated conductivity in polymers

1972 • 35 citations

Determination of carrier mobility in plastics by a time-of-flight method

1969 • 31 citations

Molecular orbital calculations on transition metal compounds

1971 • 26 citations

Irreducible representations, symmetry coordinates, and the secular equation for line groups

1960 • 25 citations

Band structure and transport properties of single-crystal graphite

1959 • 18 citations

Symmetry Orbitals and UV Selection Rules for the Polymethylene Chain

1966 • 13 citations

Electron band structure of face-centred cubic manganese

1969 • 12 citations