Works matching IS 01928651 AND DT 1991 AND VI 12 AND IP 10

Results: 17

Masthead.

Published in:: Journal of Computational Chemistry, 1991, v. 12, n. 10, p. fmi, doi. 10.1002/jcc.540121001
Publication type:: Article

The graph isomorphism problem.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1243, doi. 10.1002/jcc.540121012

By:

Liu, X.;
Klein, D. J.

Publication type:

Article

Toward accurate transferable electrostatic models for polypeptides: A distributed multipole study of blocked amino acid residue charge distributions.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1187, doi. 10.1002/jcc.540121005

By:

Price, S. L.;
Faerman, C. H.;
Murray, C. W.

Publication type:

Article

Vector and parallel algorithms for the molecular dynamics simulation of macromolecules on shared-memory computers.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1270, doi. 10.1002/jcc.540121016

By:

Mertz, John E.;
Tobias, Douglas J.;
Brooks, Charles L.;
Singh, U. C.

Publication type:

Article

The application of symbolic computing to chemical kinetic reaction schemes.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1223, doi. 10.1002/jcc.540121009

By:

Holmes, Mark H.;
Bell, Jonathan

Publication type:

Article

A fully three-dimensional finite element method calculation for the vibrational levels of H2O and D2O.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1237, doi. 10.1002/jcc.540121011

By:

Neto, J. J. Soares;
Linderberg, Jan

Publication type:

Article

Predicting partition coefficients for isomeric diastereoisomers of some tripeptide analogs.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1182, doi. 10.1002/jcc.540121004

By:

Bodor, Nicholas;
Huang, Ming-Ju

Publication type:

Article

Sixty-atom carbon cages.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1265, doi. 10.1002/jcc.540121015

By:

Liu, X.;
Klein, D. J.;
Seitz, W. A.;
Schmalz, T. G.

Publication type:

Article

Analytic Löwdin alpha-function method for two-center electron-repulsion integrals over slater-type orbitals.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1217, doi. 10.1002/jcc.540121008

By:

Jones, Herbert W.

Publication type:

Article

On the use of electrostatic potential derived charges in molecular mechanics force fields. The relative solvation free energy of cis- and trans- N-methyl-acetamide.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1232, doi. 10.1002/jcc.540121010

By:

Cieplak, Piotr;
Kollman, Peter

Publication type:

Article

Approximate STO functions for the first-row transition metal atoms.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1172, doi. 10.1002/jcc.540121003

By:

de la Vega, J. M. García;
Miguel, B.

Publication type:

Article

Many-body conjugated-circuit computations.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1260, doi. 10.1002/jcc.540121014

By:

Klein, D. J.;
Liu, X.

Publication type:

Article

Unimolecular rearrangements of ethylnitrene: An exploratory theoretical study.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1211, doi. 10.1002/jcc.540121007

By:

Kakkar, Rita;
Walia, Vibha

Publication type:

Article

A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe+ and Fe2+ in water.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1165, doi. 10.1002/jcc.540121002

By:

González-Lafont, Angels;
Lluch, José M.;
Oliva, Antonio;
Bertrán, Juan

Publication type:

Article

Generation of carbon-cage polyhedra.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1252, doi. 10.1002/jcc.540121013

By:

Liu, X.;
Klein, D. J.;
Schmalz, T. G.;
Seitz, W. A.

Publication type:

Article

Variable atomic radii based on some approximate configurational invariance and transferability properties of the electron density.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1198, doi. 10.1002/jcc.540121006

By:

Arteca, Gustavo A.;
Grant, Naomi D.;
Mezey, Paul G.

Publication type:

Article

Reactivity of biologically important reduced pyridines. VIII. A semiempirical (AM1) study of the oxidation of 3-substituted-1-methyl-1,4-dihydropyridines.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1278, doi. 10.1002/jcc.540121017

By:

Brewster, Marcus E.;
Huang, Ming-Ju;
Kaminski, James J.;
Pop, Emil;
Bodor, Nicholas

Publication type:

Article

Works matching IS 01928651 AND DT 1991 AND VI 12 AND IP 10

Masthead.

The graph isomorphism problem.

Toward accurate transferable electrostatic models for polypeptides: A distributed multipole study of blocked amino acid residue charge distributions.

Vector and parallel algorithms for the molecular dynamics simulation of macromolecules on shared-memory computers.

The application of symbolic computing to chemical kinetic reaction schemes.

A fully three-dimensional finite element method calculation for the vibrational levels of H<sub>2</sub>O and D<sub>2</sub>O.

Predicting partition coefficients for isomeric diastereoisomers of some tripeptide analogs.

Sixty-atom carbon cages.

Analytic Löwdin alpha-function method for two-center electron-repulsion integrals over slater-type orbitals.

On the use of electrostatic potential derived charges in molecular mechanics force fields. The relative solvation free energy of cis- and trans- N-methyl-acetamide.

Approximate STO functions for the first-row transition metal atoms.

Many-body conjugated-circuit computations.

Unimolecular rearrangements of ethylnitrene: An exploratory theoretical study.

A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe<sup>+</sup> and Fe<sup>2+</sup> in water.

Generation of carbon-cage polyhedra.

Variable atomic radii based on some approximate configurational invariance and transferability properties of the electron density.

Reactivity of biologically important reduced pyridines. VIII. A semiempirical (AM1) study of the oxidation of 3-substituted-1-methyl-1,4-dihydropyridines.