Works matching IS 01928651 AND DT 1984 AND VI 5 AND IP 1

Results: 14

Ab initio calculations on the effect of different basis sets and electron correlation on the transition state for the reactions HNC ⇌ HCN and BCN ⇌ BNC.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 1, doi. 10.1002/jcc.540050102

By:

Glidewell, Christopher;
Thomson, Colin

Publication type:

Article

On computationally adjusting the Hill equation of adsorption.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 104, doi. 10.1002/jcc.540050113

By:

Cortés, Joaquin;
Puschmann, Heinrich;
Valencia, Eliana

Publication type:

Article

MNDO study of catenated sulfur: The molecules and ions S<sub>3</sub> to S<sub>8</sub>.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 35, doi. 10.1002/jcc.540050106

By:

Baird, N. Colin

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1984, v. 5, n. 1, p. fmi, doi. 10.1002/jcc.540050101
Publication type:: Article

Interactions of molecules with nucleic acids. IX. Evaluation and presentation of electrostatic contours on a steric surface with the removal of hidden lines.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 89, doi. 10.1002/jcc.540050112

By:

Miller, Kenneth J.;
Kowalczyk, Paul J.

Publication type:

Article

A combinatorial algorithm for calculating ligand binding.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 24, doi. 10.1002/jcc.540050105

By:

Kuhl, F. S.;
Crippen, G. M.;
Friesen, D. K.

Publication type:

Article

Theoretical analysis of gramicidin A transmembrane channel. II. Energetics of helical librational states of the channel.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 64, doi. 10.1002/jcc.540050109

By:

Venkatachalam, C. M.;
Urry, D. W.

Publication type:

Article

Geometry optimization using symmetry coordinates.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 84, doi. 10.1002/jcc.540050111

By:

Kondo, H.;
Jaffé, H. H.;
Lee, H. Y.;
Welsh, William J.

Publication type:

Article

Ab initio studies on polymers. VII. Polyoxymethylene.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 19, doi. 10.1002/jcc.540050104

By:

Karpfen, Alfred;
Beyer, Anton

Publication type:

Article

Solvent dielectric attenuation of substituent effects. Dependence on boundary representation in prolate spheroidal cavity models.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 56, doi. 10.1002/jcc.540050108

By:

Ehrenson, S.

Publication type:

Article

Calculating the electrostatic potential of molecular models with separate evaluations by conventional, vector, and array processors.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 72, doi. 10.1002/jcc.540050110

By:

Egan, John T.;
MacElroy, Robert D.

Publication type:

Article

Ab initio studies on polymers. VI. Torsional potential in regular polyethylene chains.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 11, doi. 10.1002/jcc.540050103

By:

Karpfen, Alfred;
Beyer, Anton

Publication type:

Article

Quantum chemistry with an attached processor.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 44, doi. 10.1002/jcc.540050107

By:

Bair, Raymond A.;
Dunning, Thomas H.

Publication type:

Article

Announcement.

Published in:: Journal of Computational Chemistry, 1984, v. 5, n. 1, p. 113, doi. 10.1002/jcc.540050114
Publication type:: Article