Works matching IS 01928651 AND DT 1985 AND VI 6 AND IP 5

Results: 20

An MNDO treatment of sigma values.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 437, doi. 10.1002/jcc.540060511

By:

Gilliom, Richard D.;
Beck, Jean-Paul;
Purcell, William P.

Publication type:

Article

Usefulness of modified virtual orbitals in multireference CI procedure illustrated by calculations on lithium clusters.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 462, doi. 10.1002/jcc.540060515

By:

Fantucci, P.;
BonačiCć-Koutecký, V.;
Koutecký, J.

Publication type:

Article

Geometrically feasible binding modes of a flexible ligand molecule at the receptor site.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 350, doi. 10.1002/jcc.540060504

By:

Ghose, Arup K.;
Crippen, Gordon M.

Publication type:

Article

Theoretical studies on the hydrogen atom transfer reaction.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 486, doi. 10.1002/jcc.540060519

By:

Lee, Bon-Su;
Lee, Ikchoon;
Song, Chang Hyun;
Choi, Jae Young

Publication type:

Article

Computer graphics in real-time docking with energy calculation and minimization.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 432, doi. 10.1002/jcc.540060510

By:

Pattabiraman, N.;
Levitt, M.;
Ferrin, T. E.;
Langridge, R.

Publication type:

Article

Conformational properties of permethylcyclohexane as compared to cyclohexane: A force field study.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 401, doi. 10.1002/jcc.540060508

By:

Ermer, Otto;
Ivanov, Petko M.;
Osawa, Eiji

Publication type:

Article

A note on torsional force constants in molecular mechanics for a methyl group attached to a conjugated system.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 478, doi. 10.1002/jcc.540060517

By:

Liljefors, Tommy;
Allinger, Norman L.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1985, v. 6, n. 5, p. fmi, doi. 10.1002/jcc.540060501
Publication type:: Article

Ab initio STO-3G optimization of planar, perpendicular, and twisted molecular structures of biphenyl.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 368, doi. 10.1002/jcc.540060506

By:

Häfelinger, Günter;
Regelmann, Claus

Publication type:

Article

Computational aspects of Laplace transform inversion of thermal unimolecular rate constant.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 455, doi. 10.1002/jcc.540060514

By:

Schoenenberger, Christian;
Forst, Wendell

Publication type:

Article

General expressions for monocenter repulsion integrals in a basis of real atomic orbitals.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 343, doi. 10.1002/jcc.540060503

By:

François, J. P.;
Voets, R.;
Van Poucke, L. C.

Publication type:

Article

Theoretical studies on pteridines. 2. Geometries, tautomer, ionization and reduction energies of substrates and inhibitors of dihydrofolate reductase.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 377, doi. 10.1002/jcc.540060507

By:

Gready, Jill E.

Publication type:

Article

Solvent-Effect investigations through the use of an extended born equation.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 481, doi. 10.1002/jcc.540060518

By:

Gersten, Joel I.;
Sapse, Anne Marie

Publication type:

Article

Computer generation of king and color polynomials of graphs and lattices and their applications to statistical mechanics.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 447, doi. 10.1002/jcc.540060513

By:

Balasubramanian, K.;
Ramaraj, R.

Publication type:

Article

The effect of electronegative atoms on the structures of hydrocarbons. ab initio calculations on molecules containing fluorine or (carbonyl) oxygen.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 331, doi. 10.1002/jcc.540060502

By:

Allinger, Norman L.;
Schäfer, Lothar;
Siam, K.;
Klimkowski, V. J.;
Van Alsenoy, C.

Publication type:

Article

Causality in structure-activity studies.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 492, doi. 10.1002/jcc.540060520

By:

Klopman, Gilles;
Kalos, Alexander N.

Publication type:

Article

Study of a medium-size biological molecular association by means of a pair potential semiempirical approach: β-carboline-lumiflavin.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 441, doi. 10.1002/jcc.540060512

By:

Sánchez-Marín, J.;
Ortí, E.;
Tomás, F.

Publication type:

Article

Highly accurate vibration-rotation Franck-Condon factors for high levels.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 360, doi. 10.1002/jcc.540060505

By:

Dagher, Mounzer;
Kobeissi, Hafez

Publication type:

Article

Pseudopotential calculations on Si2H6 and Si2H4.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 469, doi. 10.1002/jcc.540060516

By:

Sax, Alexander F.

Publication type:

Article

An efficient UMP2 program.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 429, doi. 10.1002/jcc.540060509

By:

Čársky, P.;
Fabian, J.;
Hess, B. A.;
Schaad, L. J.

Publication type:

Article