Works matching IS 01928651 AND DT 1983 AND VI 4 AND IP 2

Results: 19

Computation of electron repulsion integrals using the rys quadrature method.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 154, doi. 10.1002/jcc.540040206

By:

Rys, J.;
Dupuis, M.;
King, H. F.

Publication type:

Article

Electronic optical activity of (−)-α-phellandrene.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 260, doi. 10.1002/jcc.540040217

By:

Palmieri, P.;
Poggi, G.;
Vrbancich, J.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1983, v. 4, n. 2, p. fmi, doi. 10.1002/jcc.540040201
Publication type:: Article

A new treatment of the vibration-Rotation eigenvalue problem for a diatomic molecule.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 218, doi. 10.1002/jcc.540040212

By:

Kobeissi, Hafez;
Dagher, Mounzer;
Korek, Mahmoud;
Chaalan, Ahmad

Publication type:

Article

Standard deviation in reduced errors ( SDRE): A criterion to assess the relative overall quality of approximate wavefunctions.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 150, doi. 10.1002/jcc.540040205

By:

Zeiss, G. D.;
Whitehead, M. A.

Publication type:

Article

Proton and lithium cation affinities calculated with floating orbital geometry optimization ( FOGO).

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 252, doi. 10.1002/jcc.540040216

By:

Huber, Hanspeter;
Latajka, Zdzisław

Publication type:

Article

The use of CNDO/force and compliance constant methods in evaluating quadratic potential functions of carbonyl and formyl fluorides.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 175, doi. 10.1002/jcc.540040209

By:

Murthy, A. S. N.;
Ranganathan, Shoba

Publication type:

Article

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 187, doi. 10.1002/jcc.540040211

By:

Brooks, Bernard R.;
Bruccoleri, Robert E.;
Olafson, Barry D.;
States, David J.;
Swaminathan, S.;
Karplus, Martin

Publication type:

Article

Divinylketone: Conformational preferences. Molecular geometry and vibrational force field in the ground state.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 142, doi. 10.1002/jcc.540040204

By:

Skancke, Per N.

Publication type:

Article

Molecular orbital theory of the properties of inorganic and organometallic compounds. 3. STO-3G basis sets for first- and second-row transition metals.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 241, doi. 10.1002/jcc.540040215

By:

Pietro, William J.;
Hehre, Warren J.

Publication type:

Article

Dipole polarizability derivatives calculated by the Kirkwood method.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 170, doi. 10.1002/jcc.540040208

By:

Bishop, David M.;
Cartier, Alain

Publication type:

Article

Orbital photography.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 276, doi. 10.1002/jcc.540040219

By:

Hout, Robert F.;
Pietro, William J.;
Hehre, Warren J.

Publication type:

Article

Gaussian basis sets for the fourth-row main group elements, In-Xe.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 181, doi. 10.1002/jcc.540040210

By:

Strömberg, Ann;
Gropen, Odd;
Wahlgren, Ulf

Publication type:

Article

On the general transformation from molecular geometric parameters to cartesian coordinates.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 136, doi. 10.1002/jcc.540040203

By:

Essén, Hanno

Publication type:

Article

Molecular symmetry. IV. The coupled perturbed Hartree-Fock method.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 234, doi. 10.1002/jcc.540040214

By:

Takada, Toshikazu;
Dupuis, Michel;
King, Harry F.

Publication type:

Article

Ground states of molecules. 53.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 158, doi. 10.1002/jcc.540040207

By:

Dewar, Michael J. S.;
Rzepa, Henry S.

Publication type:

Article

A technique for determining the symmetry properties of molecular graphs.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 267, doi. 10.1002/jcc.540040218

By:

Davis, Michael I.;
Ellzey, M. Lawrence

Publication type:

Article

Electronic structure of UH, UF, and their ions.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 127, doi. 10.1002/jcc.540040202

By:

Krauss, M.;
Stevens, W. J.

Publication type:

Article

Molecular orbital theory of the hydrogen bond. XXX. Water-cytosine complexes.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 2, p. 226, doi. 10.1002/jcc.540040213

By:

Del Bene, Janet E.

Publication type:

Article