Works matching IS 01928651 AND DT 1991 AND VI 12 AND IP 1

Results: 16

Electrostatic interactions in host-guest complexes 2.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 1, doi. 10.1002/jcc.540120102

By:

Bruning, H.;
Feil, D.

Publication type:

Article

Ab initio characterization of several states of nitroxylium (NO.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 119, doi. 10.1002/jcc.540120113

By:

Boehm, Randall C.;
Lohr, Lawrence L.

Publication type:

Article

Free energy calculations involving NH4+ in water.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 42, doi. 10.1002/jcc.540120106

By:

Boudon, Stéphane;
Wipff, Georges

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1991, v. 12, n. 1, p. fmi, doi. 10.1002/jcc.540120101
Publication type:: Article

Ab initio study of ascorbic acid conformations.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 113, doi. 10.1002/jcc.540120112

By:

Al-Laham, Mohammad A.;
Petersson, G. A.;
Haake, Paul

Publication type:

Article

A simplified representation of the potential produced by Gaussian charge distributions.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 36, doi. 10.1002/jcc.540120105

By:

Fortunelli, Alessandro;
Salvetti, Oriano

Publication type:

Article

Topological methods in chemistry, by R.E. Merrifield and H.E. Simmons, Wiley Interscience, New York, 1989. pp. 233 + ix pp. Price: $35.00.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 139, doi. 10.1002/jcc.540120116

By:

Mezey, Paul G.

Publication type:

Article

Molecular mechanics (MM2) and conformational analysis of compounds with NCO units. Parametrization of the force field and anomeric effect.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 78, doi. 10.1002/jcc.540120109

By:

Fernández, Berta;
Ríos, Miguel A.;
Carballeira, Luís

Publication type:

Article

Computer enumeration of walks on directed graphs.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 106, doi. 10.1002/jcc.540120111

By:

Balasubramanian, K.

Publication type:

Article

Tautomeric equilibria of heterocyclic molecules. A test of the semiempirical AM1 and MNDO-PM3 methods.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 17, doi. 10.1002/jcc.540120104

By:

Fabian, Walter M. F.

Publication type:

Article

Theoretical calculation of the steric effects of ortho substituents by the AM1 method.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 135, doi. 10.1002/jcc.540120115

By:

Sotomatsu, Tomoko;
Murata, Yoshiyuki;
Fujita, Toshio

Publication type:

Article

A general Brownian dynamics simulation program for biopolymer dynamics and its implementation on a vector computer.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 71, doi. 10.1002/jcc.540120108

By:

Elvingson, Christer

Publication type:

Article

Force related atomic multipoles in planar molecules. Derivation of atomic quadrupole and octupole moments.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 91, doi. 10.1002/jcc.540120110

By:

Dinur, Uri

Publication type:

Article

Interaction of Lysine-Alanine-Alanine tripeptide with a fragment of DNA: An empirical potential study.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 9, doi. 10.1002/jcc.540120103

By:

Hobza, Pavel;
Nachtigallová, Dana;
Havlas, Zdeněk;
Maloň, Petr;
Šponar, Jaroslav

Publication type:

Article

Evaluation of PM3, AM1, and MNDO for calculation of higher energy ionization potentials.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 126, doi. 10.1002/jcc.540120114

By:

Gano, James E.;
Jacob, E. Jean;
Roesner, Rebecca

Publication type:

Article

A critical comparison of MINDO/3, MNDO, AM1, and PM3 for a model problem: Carbon clusters C2-C10. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 1, p. 52, doi. 10.1002/jcc.540120107

By:

Martin, J. M. L.;
François, J. P.;
Gijbels, R.

Publication type:

Article

Works matching IS 01928651 AND DT 1991 AND VI 12 AND IP 1

Electrostatic interactions in host-guest complexes 2.

Ab initio characterization of several states of nitroxylium (NO.

Free energy calculations involving NH<sub>4</sub><sup>+</sup> in water.

Masthead.

Ab initio study of ascorbic acid conformations.

A simplified representation of the potential produced by Gaussian charge distributions.

Topological methods in chemistry, by R.E. Merrifield and H.E. Simmons, Wiley Interscience, New York, 1989. pp. 233 + ix pp. Price: $35.00.

Molecular mechanics (MM2) and conformational analysis of compounds with NCO units. Parametrization of the force field and anomeric effect.

Computer enumeration of walks on directed graphs.

Tautomeric equilibria of heterocyclic molecules. A test of the semiempirical AM1 and MNDO-PM3 methods.

Theoretical calculation of the steric effects of ortho substituents by the AM1 method.

A general Brownian dynamics simulation program for biopolymer dynamics and its implementation on a vector computer.

Force related atomic multipoles in planar molecules. Derivation of atomic quadrupole and octupole moments.

Interaction of Lysine-Alanine-Alanine tripeptide with a fragment of DNA: An empirical potential study.

Evaluation of PM3, AM1, and MNDO for calculation of higher energy ionization potentials.

A critical comparison of MINDO/3, MNDO, AM1, and PM3 for a model problem: Carbon clusters C<sub>2</sub>-C<sub>10</sub>. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants.