Works matching IS 01928651 AND DT 1996 AND VI 17 AND IP 3

Results: 12

The 1:1 glycine zwitterion-water complex: An ab initio electronic structure study.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 338, doi. 10.1002/(SICI)1096-987X(199602)17:3<338::AID-JCC8>3.0.CO;2-W

By:

Ding, Yanbo;
Krogh-Jespersen, Karsten

Publication type:

Article

An improvement of Davidson's iteration method: Applications to MRCI and MRCEPA calculations.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 267, doi. 10.1002/(SICI)1096-987X(199602)17:3<267::AID-JCC1>3.0.CO;2-T

By:

Van Dam, H.J.J.;
Van Lenthe, J.H.;
Sleijpen, G.L.G.;
Van Der Vorst, H.A.

Publication type:

Article

Electrostatic binding energy calculation using the finite difference solution to the linearized Poisson-Boltzmann equation: Assessment of its accuracy.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 350, doi. 10.1002/(SICI)1096-987X(199602)17:3<350::AID-JCC9>3.0.CO;2-U

By:

Shen, Jian;
Wendoloski, John

Publication type:

Article

A new parallel method for molecular dynamics simulation of macromolecular systems.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 326, doi. 10.1002/(SICI)1096-987X(199602)17:3<326::AID-JCC7>3.0.CO;2-X

By:

Plimpton, Steve;
Hendrickson, Bruce

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1996, v. 17, n. 3, p. fmi, doi. 10.1002/jcc.540170301
Publication type:: Article

Charges fit to electrostatic potentials. II. Can atomic charges be unambiguously fit to electrostatic potentials?

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 367, doi. 10.1002/(SICI)1096-987X(199602)17:3<367::AID-JCC11>3.0.CO;2-H

By:

Francl, Michelle Miller;
Carey, Christina;
Chirlian, Lisa Emily;
Gange, David M.

Publication type:

Article

An ab initio study of heterodienophiles addition to 2,3-diaza-1,3-butadiene: An example of endo-lone-pair effect on the reaction energy barrier.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 298, doi. 10.1002/(SICI)1096-987X(199602)17:3<298::AID-JCC4>3.0.CO;2-Q

By:

Jursic, Branko S.;
Zdravkovski, Zoran

Publication type:

Article

Theoretical and practical aspects of the convergence properties of the dynamically defined reaction path method.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 289, doi. 10.1002/(SICI)1096-987X(199602)17:3<289::AID-JCC3>3.0.CO;2-R

By:

Dömötör, Gy.;
Bán, M.I.;
Stachó, L. L.

Publication type:

Article

Registration, orientation, and similarity of molecular electrostatic potentials through multipole matching.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 358, doi. 10.1002/(SICI)1096-987X(199602)17:3<358::AID-JCC10>3.0.CO;2-G

By:

Platt, Daniel E.;
Silverman, B. David

Publication type:

Article

Comparative study of free energies of solvation of phenylimidazole inhibitors of cytochrome P450 cam by free energy simulation, AMSOL, and Poisson Boltzmann methods.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 273, doi. 10.1002/(SICI)1096-987X(199602)17:3<273::AID-JCC2>3.0.CO;2-S

By:

Harris, Dan;
Loew, Gilda

Publication type:

Article

Computational developments in generalized valence bond calculations.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 313, doi. 10.1002/(SICI)1096-987X(199602)17:3<313::AID-JCC6>3.0.CO;2-Y

By:

Wang, Youliang;
Poirier, Raymond A.

Publication type:

Article

Simulation of the infrared spectra of amorphous silicon alloys.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 306, doi. 10.1002/(SICI)1096-987X(199602)17:3<306::AID-JCC5>3.0.CO;2-Z

By:

Clare, B.W.;
Jennings, P.J.;
Cornish, J.C.L.;
Hefter, G. T.;
Santjojo, D. J.

Publication type:

Article