Works matching IS 01928651 AND DT 1982 AND VI 3 AND IP 2

Results: 23

Ab initio studies of structural features not easily amenable to experiment. 22. Structural aspects of a long-chain hydrocarbon ( n-nonane) and a study of the transferability of electronic effects through CC single bonds.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 269, doi. 10.1002/jcc.540030220

By:

Scarsdale, J. N.;
Sellers, H. L.;
Schäfer, Lothar;
Allinger, Norman L.

Publication type:

Article

Iterative calculation of eigenvalues and eigenvectors of large, real matrix systems with overlap.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 127, doi. 10.1002/jcc.540030202

By:

Gallup, G. A.

Publication type:

Article

Studies in hydrogen bonding: Association within small clusters of water, methanol, and ammonia molecules using Jorgensen's intermolecular pair potentials.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 219, doi. 10.1002/jcc.540030213

By:

Brink, George;
Glasser, Leslie

Publication type:

Article

Thermochemical data from ab initio calculations. I. Estimation of SCF energies for augmented basis sets and Hartree-Fock limit energies.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 154, doi. 10.1002/jcc.540030206

By:

Cremer, Dieter

Publication type:

Article

The calculated structures of the C4H8NO+ cations resulting from the unimolecular gas-phase dissociation (CH3)2NCOCH2X·+ → C4H8NO+ + X· (X  CL, NO2)

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 251, doi. 10.1002/jcc.540030217

By:

Frenking, Gernot;
Schwarz, Helmut

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1982, v. 3, n. 2, p. fmi, doi. 10.1002/jcc.540030201
Publication type:: Article

Optimization of equilibrium geometries and transition structures.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 214, doi. 10.1002/jcc.540030212

By:

Schlegel, H. Bernhard

Publication type:

Article

Announcement.

Published in:: Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 274, doi. 10.1002/jcc.540030223
Publication type:: Article

Koopmans' defects in metal group VIII carbonyls-a many-body approach.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 140, doi. 10.1002/jcc.540030205

By:

Böhm, Michael C.;
Gleiter, Rolf

Publication type:

Article

Effect of electron correlation on theoretical vibrational frequencies.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 234, doi. 10.1002/jcc.540030216

By:

Hout, Robert F.;
Levi, Beverly A.;
Hehre, Warren J.

Publication type:

Article

Theoretical studies on 'acetylenic zipper' reaction intermediates.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 185, doi. 10.1002/jcc.540030209

By:

Hass, Ernst C.;
Mezey, Paul G.;
Abrams, Suzanne R.

Publication type:

Article

MINDO/3 Calculation of carbocation heats of formation.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 208, doi. 10.1002/jcc.540030211

By:

Harris, J. Milton;
Shafer, Steven G.;
Worley, S. D.

Publication type:

Article

Personal computers in chemistry, Peter Lykos, ed., Wiley, New York, 1981, 262 pp.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 273, doi. 10.1002/jcc.540030222

By:

Garst, John F.

Publication type:

Article

Selectivity effects and hydrocarbon-chain growth during Fischer-Tropsch synthesis.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 135, doi. 10.1002/jcc.540030204

By:

Collis, F. P.;
Schwarz, J. A.

Publication type:

Article

Evaluation of MINDO/3 calculated structures. III. Saturated acyclic compounds with chlorine, nitrogen, oxygen, or sulfur.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 229, doi. 10.1002/jcc.540030215

By:

McManus, Samuel P.;
Smith, Maurice R.;
Shafer, Steven G.

Publication type:

Article

Geometry and energy of overcrowded ethylenes. II. Bornanylidene, fenchylidene, and bifluorenylidene derivatives.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 178, doi. 10.1002/jcc.540030208

By:

Favini, G.;
Simonetta, M.;
Sottocornola, M.;
Todeschini, R.

Publication type:

Article

Empirical penetration functions and two-center electron repulsion integrals for semiempirical calculations of electronic structure.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 265, doi. 10.1002/jcc.540030219

By:

Parry, D. E.;
Whitehead, M. A.

Publication type:

Article

Configuration interaction ( CI): Approximate inclusion of fourfold and threefold excitations, an application of knowledge engineering.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 191, doi. 10.1002/jcc.540030210

By:

Wenzel, Klaus B.

Publication type:

Article

An introduction to PASCAL for scientists, James W. Cooper (wiley-interscience, New York, 1981).

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 273, doi. 10.1002/jcc.540030221

By:

Trindle, Carl O.

Publication type:

Article

Spherically symmetric axial Gaussian lobe 3 d and 4 f orbitals.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 130, doi. 10.1002/jcc.540030203

By:

Shillady, Donald D.;
Talley, David B.

Publication type:

Article

Fast semiempirical calculations.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 227, doi. 10.1002/jcc.540030214

By:

Stewart, J. J. P.;
Császár, P.;
Pulay, P.

Publication type:

Article

Thermochemical data from ab initio calculations. II. Total correlation energies, Schrödinger energies, and theoretical heats of formation.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 165, doi. 10.1002/jcc.540030207

By:

Cremer, Dieter

Publication type:

Article

An open-ended self-consistent field method. A simulation of a molecular orbital technique for small memory computers.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 2, p. 260, doi. 10.1002/jcc.540030218

By:

Benzel, Mark A.;
Dykstra, Clifford E.

Publication type:

Article