Works matching IS 01928651 AND DT 1993 AND VI 14 AND IP 11

Results: 17

Constrained optimization in cartesian coordinates.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1339, doi. 10.1002/jcc.540141111

By:

Baker, Jon;
Bergeron, Doreen

Publication type:

Article

Comparison of two force fields by molecular dynamics simulations of glucose crystals: Effect of using ewald sums.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1281, doi. 10.1002/jcc.540141104

By:

Kouwijzer, M.L.C.E.;
Van Eijck, B.P.;
Kroes, S.J.;
Kroon, J.

Publication type:

Article

Analysis of the genetic algorithm method of molecular conformation determination.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1385, doi. 10.1002/jcc.540141115

By:

McGarrah, D.B.;
Judson, R.S.

Publication type:

Article

Generalized morse analytic function for the 'true' diatomic potential of the RKR type.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1320, doi. 10.1002/jcc.540141108

By:

Dagher, M.;
Kobeissi, H.;
Kobressi, M.;
D'Incan, J.;
Effantin, C.

Publication type:

Article

Prediction of peptide conformation by multicanonical algorithm: New approach to the multiple-minima problem.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1333, doi. 10.1002/jcc.540141110

By:

Hansmann, Ulrich H. E.;
Okamoto, Yuko

Publication type:

Article

Improved strategy in analytic surface calculation for molecular systems: Handling of singularities and computational efficiency.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1272, doi. 10.1002/jcc.540141103

By:

Eisenhaber, Frank;
Argos, Patrick

Publication type:

Article

Ab initio molecular orbital calculations for 3,6-dihydro-1,2-dithiin and 3,6-dihydro-1,2-dioxin.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1376, doi. 10.1002/jcc.540141114

By:

Po, Henry N.;
Freeman, Fillmore;
Lee, Choonsun;
Hehre, Warren J.

Publication type:

Article

Critical reevaluation of proximity effects in the barton oxidation and related intramolecular reactions.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1313, doi. 10.1002/jcc.540141107

By:

Smith, Douglas A.;
Vijayakumar, S.

Publication type:

Article

Partitioning the motion in molecular dynamics simulations into characteristic modes of motion.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1259, doi. 10.1002/jcc.540141102

By:

Dauber-Osguthorpe, Pnina;
Osguthorpe, David J.

Publication type:

Article

Use of locally dense basis sets for nuclear magnetic resonance shielding calculations.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1364, doi. 10.1002/jcc.540141113

By:

Chesnut, D.B.;
Rusiloski, B.E.;
Moore, K.D.;
Egolf, D.A.

Publication type:

Article

Optimization and application of lithium parameters for PM3.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1301, doi. 10.1002/jcc.540141106

By:

Anders, Ernst;
Koch, Rainer;
Freunscht, Peter

Publication type:

Article

Conformational searching methods for small molecules. II. Genetic algorithm approach.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1407, doi. 10.1002/jcc.540141117

By:

Judson, R.S.;
Jaeger, E.P.;
Treasurywala, A.M.;
Peterson, M.L.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1993, v. 14, n. 11, p. fmi, doi. 10.1002/jcc.540141101
Publication type:: Article

General atomic and molecular electronic structure system.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1347, doi. 10.1002/jcc.540141112

By:

Schmidt, Michael W.;
Baldridge, Kim K.;
Boatz, Jerry A.;
Elbert, Steven T.;
Gordon, Mark S.;
Jensen, Jan H.;
Koseki, Shiro;
Matsunaga, Nikita;
Nguyen, Kiet A.;
Su, Shujun;
Windus, Theresa L.;
Dupuis, Michel;
Montgomery, John A.

Publication type:

Article

Self-Similarity of solvent-accessible surfaces of biological and synthetical macromolecules.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1290, doi. 10.1002/jcc.540141105

By:

Zachmann, Carl-Dieter;
Kast, Stefan Michael;
Sariban, Alla;
Brickmann, Jürgen

Publication type:

Article

Computation of the mean residence time of water in the hydration shells of biomolecules.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1396, doi. 10.1002/jcc.540141116

By:

García, Angel E.;
Stiller, Lewis

Publication type:

Article

Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 11, p. 1326, doi. 10.1002/jcc.540141109

By:

Jurema, Marcus W.;
Kirschner, Karl N.;
Shields, George C.

Publication type:

Article