Ab initio Studies on polymers

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

1969 • 4,043 citations

Synthesis of electrically conducting organic polymers: halogen derivatives of polyacetylene, (CH) x

1977 • 3,576 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

Electrical Conductivity in Doped Polyacetylene

1977 • 3,196 citations

Quantum theory of cohesive properties of solids

1956 • 1,199 citations

Simultaneous polymerization and formation of polyacetylene film on the surface of concentrated soluble Ziegler‐type catalyst solution

1974 • 1,176 citations

On the Nonorthogonality Problem

1970 • 749 citations

Synthesis of highly conducting films of derivatives of polyacetylene, (CH)x

1978 • 745 citations

Infrared Spectra of Poly(acetylene)

1971 • 735 citations

Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi-Electron Model of Cyclic Polyenes

1967 • 587 citations

The alternation of bond lengths in long conjugated chain molecules

1959 • 563 citations

The electronic structure of some polyenes and aromatic molecules. VII. Bonds of fractional order by the molecular orbital method

1939 • 553 citations

A Quantum-Mechanical Theory of Light Absorption of Organic Dyes and Similar Compounds

1949 • 549 citations

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

1967 • 543 citations

Linear Polyene Electronic Structure and Spectroscopy

1974 • 390 citations

Raman Scattering and Electronic Spectra of Poly(acetylene)

1973 • 360 citations

Extended hückel theory—v

1966 • 339 citations

Highly conducting iodine derivatives of polyacetylene: Raman, XPS and x-ray diffraction studies

1978 • 330 citations

L'Étude Théorique des Systèmes Périodiques. II. La Méthode <scp>LCAO</scp><scp>SCF</scp><scp>CO</scp>

1967 • 266 citations

Band structure of polyacetylene, (CH)x

1979 • 265 citations

The electronic structure of some polyenes and aromatic molecules I–The nature of the links by the method of molecular orbitals

1937 • 262 citations

The structures of c i s-polyacetylene and highly conducting derivatives

1978 • 204 citations

THEORY OF ONE-DIMENSIONAL MOTT SEMICONDUCTORS AND THE ELECTRONIC STRUCTURE OF LONG MOLECULES HAVING CONJUGATED BONDS

1973 • 184 citations

Stability Conditions for the Solutions of the Hartree-Fock Equations for Atomic and Molecular Systems. VI. Singlet-Type Instabilities and Charge-Density-Wave Hartree-Fock Solutions for Cyclic Polyenes

1970 • 168 citations

Ground States of Conjugated Molecules. III. Classical Polyenes¹

1965 • 139 citations

The electronic structure of some polyenes and aromatic molecules IV-The nature of the links of certain free radicals.

1938 • 119 citations

Electronic structure of polyenes and polyacetylene

1978 • 99 citations

Spin Density Wave and Charge Transfer Wave in Long Conjugated Molecules^*

1968 • 99 citations

Dispersion Curves and Frequency Distribution of Polymers: Single Chain Model

1968 • 97 citations

Self-Consistent Theory of Bond Alternation in Polyenes: Normal State, Charge-Density Waves, and Spin-Density Waves

1969 • 94 citations

A Semi-empirical Theory of the Conjugated Systems II. Bond Alternation in Conjugated Chains

1957 • 90 citations

A b i n i t i o Hartree–Fock crystal orbital studies. Energy bands in polyene reconsidered

1977 • 89 citations

FE Theory Including an Elastic σ Skeleton. I. Spectra and Bond Lengths in Long Polyenes

1957 • 83 citations

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

1972 • 82 citations

Electronic states of long polyenes with alternating bond lengths

1962 • 77 citations

Ab initio studies on all-trans-polyene

1979 • 75 citations

SCF-CI studies of the equilibrium structure and the proton transfer barrier H3O 2 ?

1976 • 70 citations

Ab initio studies on infinite linear hydrogen fluoride chains

1976 • 69 citations

A Self-consistent Calculation of the Graphite Band

1959 • 61 citations

All‐electrons band structure of Polyene

1971 • 60 citations

Correlation effects on hydrogen-bond potentials. SCF Cl calculations for the systems HF−2 and H3O−2

1975 • 57 citations

Correlation effects on energy curves for proton transfer. The cation [H5O2]+

1973 • 55 citations

Highly conducting transition metal derivatives of polyacetylene

1978 • 54 citations

ab initio calculations on model chains

1978 • 48 citations

Etude th�orique d'une chaine poly�nique infinie par la m�thode LCAO-SCF-CO

1967 • 37 citations

Influence of cross section on the density of states distribution of polyethylene

1975 • 34 citations

Molecular‐Orbital Theory for Infinite Systems: Regular Polymer Chains

1971 • 33 citations

Near Hartree-Fock limit study of the linear chain of hydrogen atoms

1979 • 28 citations

A symmetry problem in polymer calculations

1974 • 24 citations

Structure of infinite polyenes: Ab initio quantum chemical study

1978 • 21 citations

Zur Behandlung der Bindungsalternierung als St�rung in der H�ckelschen MO-Theorie

1966 • 20 citations

The Free-Electron Model, "Overtone" Bands, and Vibrational Structure in Absorption Spectra of Polyenes and Polyenynes.

1957 • 16 citations

Convergence of reciprocal-lattice sums: Exact formulas for the Ewald method

1977 • 14 citations

An AB initio study of the dependence of molecular geometry on basis set

1978 • 14 citations

An ab initio study of the dependence of molecular geometry on basis set

1979 • 9 citations

Some New Applications of the FE Theory to the Spectra of Linear Unsaturated Compounds

1966 • 8 citations