Works matching IS 01928651 AND DT 1989 AND VI 10 AND IP 2

Results: 10

AM1 studies on the potential energy surface for the proton transfer in protonated water clusters, H+(H2O) n.

Published in:

Journal of Computational Chemistry, 1989, v. 10, n. 2, p. 163, doi. 10.1002/jcc.540100204

By:

Choi, Jae Young;
Davidson, Ernest R.;
Lee, Ikchoon

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1989, v. 10, n. 2, p. fmi, doi. 10.1002/jcc.540100201
Publication type:: Article

Optimization of parameters for semiempirical methods I. Method.

Published in:

Journal of Computational Chemistry, 1989, v. 10, n. 2, p. 209, doi. 10.1002/jcc.540100208

By:

Stewart, James J. P.

Publication type:

Article

Combined bond polarization function basis sets for accurate ab initio calculation of the dissociation energies of AHn molecules (A=LI to F).

Published in:

Journal of Computational Chemistry, 1989, v. 10, n. 2, p. 152, doi. 10.1002/jcc.540100203

By:

Martin, J. M. L.;
François, J. P.;
Gijbels, R.

Publication type:

Article

Stochastic search for the conformations of bicyclic hydrocarbons.

Published in:

Journal of Computational Chemistry, 1989, v. 10, n. 2, p. 203, doi. 10.1002/jcc.540100207

By:

Saunders, Martin

Publication type:

Article

The calculation of molar polarizabilities by the CNDO/2 method: Correlation with the hydrophobic parameter, log P.

Published in:

Journal of Computational Chemistry, 1989, v. 10, n. 2, p. 145, doi. 10.1002/jcc.540100202

By:

Lewis, David F. V.

Publication type:

Article

Guanidinium-Type resonance stabilization and its biological implications. 2. The doubly-extended-guanidine series.

Published in:

Journal of Computational Chemistry, 1989, v. 10, n. 2, p. 186, doi. 10.1002/jcc.540100206

By:

Jordan, Meredith J.;
Gready, Jill E.

Publication type:

Article

Probing the anomeric effect. The diaminomethylene group: Calculations of NCN-containing molecular systems1.

Published in:

Journal of Computational Chemistry, 1989, v. 10, n. 2, p. 265, doi. 10.1002/jcc.540100210

By:

Aped, Pinchas;
Schleifer, Leah;
Fuchs, Benzion;
Wolfe, Saul

Publication type:

Article

Extrapolation of the time-step bias in diffusion quantum Monte Carlo by a differential sampling technique.

Published in:

Journal of Computational Chemistry, 1989, v. 10, n. 2, p. 176, doi. 10.1002/jcc.540100205

By:

Garmer, David R.

Publication type:

Article

Optimization of parameters for semiempirical methods II. Applications.

Published in:

Journal of Computational Chemistry, 1989, v. 10, n. 2, p. 221, doi. 10.1002/jcc.540100209

By:

Stewart, James J. P.

Publication type:

Article

Works matching IS 01928651 AND DT 1989 AND VI 10 AND IP 2

AM1 studies on the potential energy surface for the proton transfer in protonated water clusters, H<sup>+</sup>(H<sub>2</sub>O)<sub> n</sub>.

Masthead.

Optimization of parameters for semiempirical methods I. Method.

Combined bond polarization function basis sets for accurate ab initio calculation of the dissociation energies of AH<sub>n</sub> molecules (A=LI to F).

Stochastic search for the conformations of bicyclic hydrocarbons.

The calculation of molar polarizabilities by the CNDO/2 method: Correlation with the hydrophobic parameter, log P.

Guanidinium-Type resonance stabilization and its biological implications. 2. The doubly-extended-guanidine series.

Probing the anomeric effect. The diaminomethylene group: Calculations of NCN-containing molecular systems<sup>1</sup>.

Extrapolation of the time-step bias in diffusion quantum Monte Carlo by a differential sampling technique.

Optimization of parameters for semiempirical methods II. Applications.