Works matching IS 01928651 AND DT 1995 AND VI 16 AND IP 9

Results: 11

A density functional treatment of organolithium compounds: Comparison to ab initio, semiempirical, and experimental results.

Published in:

Journal of Computational Chemistry, 1995, v. 16, n. 9, p. 1067, doi. 10.1002/jcc.540160903

By:

Pratt, Lawrence M.;
Khan, Ishrat M.

Publication type:

Article

PVM-AMBER: A parallel implementation of the AMBER molecular mechanics package for workstation clusters.

Published in:

Journal of Computational Chemistry, 1995, v. 16, n. 9, p. 1131, doi. 10.1002/jcc.540160907

By:

Swanson, Eric;
Lybrand, Terry P.

Publication type:

Article

On the existence of SH3, SeH3, and TeH3: Discrepancies between all-electron and pseudopotential calculations.

Published in:

Journal of Computational Chemistry, 1995, v. 16, n. 9, p. 1055, doi. 10.1002/jcc.540160902

By:

Smart, Bruce A.;
Schiesser, Carl H.

Publication type:

Article

Error evaluation in the design of a special-purpose processor that calculates nonbonded forces in molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 1995, v. 16, n. 9, p. 1120, doi. 10.1002/jcc.540160906

By:

Amisaki, Takashi;
Fujiwara, Takaji;
Kusumi, Akihiro;
Miyagawa, Hiroo;
Kitamura, Kunihiro

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1995, v. 16, n. 9, p. fmi, doi. 10.1002/jcc.540160901
Publication type:: Article

Internal motions of carbohydrates as probed by comparative molecular modeling and nuclear magnetic resonance of ethyl β-lactoside.

Published in:

Journal of Computational Chemistry, 1995, v. 16, n. 9, p. 1096, doi. 10.1002/jcc.540160905

By:

Engelsen, Søren Balling;
Pérez, Serge;
Braccini, Isabelle;
Du Penhoat, Catherine Hervé

Publication type:

Article

Implementation of the ECEPP algorithm, the Monte Carlo minimization method, and the electrostatically driven Monte Carlo method on the Kendall square research KSR1 computer.

Published in:

Journal of Computational Chemistry, 1995, v. 16, n. 9, p. 1153, doi. 10.1002/jcc.540160909

By:

Ripoll, D. R.;
Pottle, M. S.;
Gibson, K. D.;
Scheraga, H. A.;
Liwo, A.

Publication type:

Article

IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states.

Published in:

Journal of Computational Chemistry, 1995, v. 16, n. 9, p. 1170, doi. 10.1002/jcc.540160911

By:

Maseras, Feliu;
Morokuma, Keiji

Publication type:

Article

Molecular dynamics simulation with a continuum electrostatic model of the solvent.

Published in:

Journal of Computational Chemistry, 1995, v. 16, n. 9, p. 1081, doi. 10.1002/jcc.540160904

By:

Gilson, Michael K.;
McCammon, J. Andrew;
Madura, Jeffry D.

Publication type:

Article

Evaluating polarizable potentials on distributed memory parallel computers: Program development and applications.

Published in:

Journal of Computational Chemistry, 1995, v. 16, n. 9, p. 1141, doi. 10.1002/jcc.540160908

By:

Bernardo, Dan N.;
Ding, Yanbo;
Krogh-Jespersen, Karsten;
Levy, Ronald M.

Publication type:

Article

Hydrophobic solvation of methane and nonbond parameters of the TIP3P water model.

Published in:

Journal of Computational Chemistry, 1995, v. 16, n. 9, p. 1164, doi. 10.1002/jcc.540160910

By:

Sun, Yaxiong;
Kollman, Peter A.

Publication type:

Article