Works matching IS 01928651 AND DT 1990 AND VI 11 AND IP 9

Results: 15

Correlation of the acidity of substituted phenols, anilines, and benzoic acids calculated by MNDO, AM1, and PM3 with Hammett-type substituent constants.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1009, doi. 10.1002/jcc.540110902

By:

Karaman, Rafik;
Huang, Jun-Tsu Luke;
Fry, James L.

Publication type:

Article

AM1 study of acid-catalyzed hydrolysis of maleamic (4-amino-4-oxo-2-butenoic) acids.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1094, doi. 10.1002/jcc.540110913

By:

Katagi, Toshiyuki

Publication type:

Article

Comparative study of imidazole hydration: Ab initio and electrostatic calculations vs. Cambridge structural database analysis.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1038, doi. 10.1002/jcc.540110906

By:

Alagona, Giuliano;
Ghio, Caterina;
Nagy, Péter;
Simon, Kálmán;
Náray-Szabo, Gábor

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1990, v. 11, n. 9, p. fmi, doi. 10.1002/jcc.540110901
Publication type:: Article

Molecular mechanics study of myelin basic protein peptide 87-118: Some local energy minima.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1087, doi. 10.1002/jcc.540110912

By:

Gilliom, Richard D.;
Stoner, Gerald L.

Publication type:

Article

Pseudopotential calculations for methyl compounds of zinc and magnesium.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1029, doi. 10.1002/jcc.540110905

By:

Kaupp, M.;
Stoll, H.;
Preuss, H.

Publication type:

Article

An ab initio method for approximation of the frozen molecular fragment.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1072, doi. 10.1002/jcc.540110909

By:

Roszak, S.;
Hariharan, P. C.;
Kaufman, Joyce J.

Publication type:

Article

A boundary element method for molecular electrostatics with electrolyte effects.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1080, doi. 10.1002/jcc.540110911

By:

Yoon, Byung Jun;
Lenhoff, A. M.

Publication type:

Article

Different approaches to conformational analysis: A comparison of completeness, efficiency, and reliability based on the study of a nine-membered lactam.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1021, doi. 10.1002/jcc.540110904

By:

Böhm, Hans-Joachim;
Klebe, Gerhard;
Lorenz, Thomas;
Mietzner, Thomas;
Siggel, Lorenz

Publication type:

Article

A conformational study of cocaine and its diastereomers.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1111, doi. 10.1002/jcc.540110915

By:

Villar, Hugo O.;
Loew, Gilda H.

Publication type:

Article

Molecular mechanics calculations of several lanthanide complexes: An application of the random incremental pulse search.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1061, doi. 10.1002/jcc.540110908

By:

Ferguson, David M.;
Raber, Douglas J.

Publication type:

Article

MRD-CI calculations of proton affinity within the ab initio method for approximation of the frozen molecular fragment.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1076, doi. 10.1002/jcc.540110910

By:

Roszak, S.;
Hariharan, P. C.;
Kaufman, Joyce J.;
Koski, W. S.

Publication type:

Article

Theoretical analysis of the electronic spectrum of GeH<sub>4</sub> from ab initio CI calculations.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1017, doi. 10.1002/jcc.540110903

By:

Sanz, Javier Fernändez;
Dargelos, Alain

Publication type:

Article

PRODEN: A new program for calculating integrated projected populations.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1101, doi. 10.1002/jcc.540110914

By:

Agrafiotis, Dimitris K.;
Tansy, Brian;
Streitwieser, Andrew

Publication type:

Article

GEPOL: An improved description of molecular surfaces. I. Building the spherical surface set.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 9, p. 1047, doi. 10.1002/jcc.540110907

By:

Pascual-Ahuir, Juan Luis;
Silla, Estanislao

Publication type:

Article