Works matching IS 01928651 AND DT 1991 AND VI 12 AND IP 5

Results: 14

The Hylleraas-CI method in molecular calculations. III. Implementation and numerical verification of a three-electron many-center theory.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 560, doi. 10.1002/jcc.540120505

By:

Frye, D.;
Preiskorn, A.;
Clementi, E.

Publication type:

Article

A comparative study of the simulated-annealing and Monte Carlo-with-minimization approaches to the minimum-energy structures of polypeptides: [Met]-enkephalin.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 594, doi. 10.1002/jcc.540120509

By:

Nayeem, Akbar;
Vila, Jorge;
Scheraga, Harold A.

Publication type:

Article

Computation of spectroscopic properties of van der Waals systems from post-SCF ab initio potentials including the EICP alternative counterpoise technique.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 611, doi. 10.1002/jcc.540120511

By:

Tolosa, S.;
Espinosa, J.;
del Valle, F. J. Olivares

Publication type:

Article

Chemical shift bond derivatives for molecules containing first-row atoms.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 546, doi. 10.1002/jcc.540120504

By:

Chesnut, D. B.;
Wright, D. W.

Publication type:

Article

An examination of intermolecular and intramolecular hydrogen bonding in biomolecules by AM1 and MNDO/M semiempirical molecular orbital studies.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 584, doi. 10.1002/jcc.540120508

By:

Khalil, Maged;
Woods, Robert J.;
Weaver, Donald F.;
Smith, Vedene H.

Publication type:

Article

Geometry optimization in cartesian coordinates: The end of the Z-matrix?

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 606, doi. 10.1002/jcc.540120510

By:

Baker, Jon;
Hehre, Warren J.

Publication type:

Article

Correlation of singlet-triplet gaps for aryl carbenes calculated by MINDO/3, MNDO, AM1, and PM3 with Hammett-type substituent constants.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 536, doi. 10.1002/jcc.540120503

By:

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

Publication type:

Article

Molecular simulations of DD-peptidase, a model ß-lactam-binding protein: Synergy between X-ray crystallography and computational chemistry.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 635, doi. 10.1002/jcc.540120514

By:

Boyd, Donald B.;
Snoddy, John D.;
Lin, Ho-Shen

Publication type:

Article

The incorporation of hydration forces determined by continuum electrostatics into molecular mechanics simulations.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 575, doi. 10.1002/jcc.540120507

By:

Zauhar, R. J.

Publication type:

Article

Molecular topology. IV. Regressive vertex degrees (new graph invariants) and derived topological indices.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 527, doi. 10.1002/jcc.540120502

By:

Diudea, Mircea V.;
Minailiuc, Ovidiu;
Balaban, Alexandru T.

Publication type:

Article

A method for modeling icosahedral virions: Rotational symmetry boundary conditions.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 627, doi. 10.1002/jcc.540120513

By:

Çağin, Tahir;
Holder, Michael;
Pettitt, B. Montgomery

Publication type:

Article

Conformational preferences of XONO<sub>2</sub> systems ( X = H, F, Cl, CH<sub>3</sub>) from ab initio techniques.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 565, doi. 10.1002/jcc.540120506

By:

Smith, Brian J.;
Marsden, Colin J.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1991, v. 12, n. 5, p. fmi, doi. 10.1002/jcc.540120501
Publication type:: Article

Can the Lennard-Jones 6-12 function replace the 10-12 form in molecular mechanics calculations?

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 5, p. 620, doi. 10.1002/jcc.540120512

By:

Ferguson, David M.;
Kollman, Peter A.

Publication type:

Article