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

Results: 21

Theoretical conformational analysis of the Gramicidin a transmembrane channel. I. Helix sense and energetics of head-to-head dimerization.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 461, doi. 10.1002/jcc.540040403

By:

Venkatachalam, C. M.;
Urry, D. W.

Publication type:

Article

A theoretical study of α-substituted isopropyl and cyclopropyl anions.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 513, doi. 10.1002/jcc.540040410

By:

Hopkinson, A. C.;
McKinney, M. A.;
Lien, M. H.

Publication type:

Article

The 1984 Florida Coast Sanibel symposium Sheraton Palm Coast resort inn, Florida March 1-15, 1984.

Published in:: Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 606, doi. 10.1002/jcc.540040421
Publication type:: Article

Counting of resonance structures for large benzenoid polynuclear hydrocarbons.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 556, doi. 10.1002/jcc.540040414

By:

Brown, R. L.

Publication type:

Article

Ab initio studies of structural features not easily amenable to experiment. 25. Conformational analysis of methyl propanoate and comparison with the methyl ester of glycine.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 494, doi. 10.1002/jcc.540040407

By:

Klimkowski, V. J.;
Scarsdale, J. N.;
Schäfer, Lothar

Publication type:

Article

Operator technique for obtaining the recursion formulas of characteristic and matching polynomials as applied to polyhex graphs.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 585, doi. 10.1002/jcc.540040418

By:

Hosoya, Haruo;
Ohkami, Noriko

Publication type:

Article

Molecular mechanics, by Ulrich Burkert and Norman L. Allinger, published by the American Chemical Society, 1982. 339 pages, $64.95.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 605, doi. 10.1002/jcc.540040420

By:

Lipkowitz, Kenny

Publication type:

Article

Ab initio study of catalyzed and uncatalyzed amide bond formation as a model for peptide bond formation: Ammonia-Glycine reactions.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 449, doi. 10.1002/jcc.540040402

By:

Oie, Tetsuro;
Loew, Gilda H.;
Burt, Stanley K.;
Macelroy, Robert D.

Publication type:

Article

Faster finite-difference calculations of molecular properties.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 552, doi. 10.1002/jcc.540040413

By:

Mullally, D. J.;
McIver, J. W.

Publication type:

Article

Reaction path calculations for the interaction of the ethylene radical cation with triplet oxygen.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 488, doi. 10.1002/jcc.540040406

By:

Chen, Chia-Chung;
Fox, Marye Anne

Publication type:

Article

Extended basis CNDO calculations of linear and nonlinear electric susceptibilities of some molecular dianions and carbonions using coupled Hartree-Fock perturbation theory.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 578, doi. 10.1002/jcc.540040417

By:

Waite, J.;
Papadopoulos, M. G.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1983, v. 4, n. 4, p. fmi, doi. 10.1002/jcc.540040401
Publication type:: Article

Ground states of molecules. 64.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 542, doi. 10.1002/jcc.540040412

By:

Dewar, Michael J. S.;
Healy, Eamonn

Publication type:

Article

The propagation of basis-set error and geometry optimization in ab initio calculations. II. Correlation between the balance of Gaussian basis sets and calculated molecular properties.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 482, doi. 10.1002/jcc.540040405

By:

Mezey, Paul G.;
Hass, Ernst -C.

Publication type:

Article

Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 567, doi. 10.1002/jcc.540040416

By:

Bonaccorsi, R.;
Cimiraglia, R.;
Tomasi, J.

Publication type:

Article

Guidelines for development of basis sets for the first-order intermolecular interaction energy calculations.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 506, doi. 10.1002/jcc.540040409

By:

Sokalski, W. A.;
Hariharan, P. C.;
Kaufman, Joyce J.

Publication type:

Article

Determination and characterization of a transition structure for water-formaldehyde addition.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 524, doi. 10.1002/jcc.540040411

By:

Spangler, Dale;
Williams, Ian Henderson;
Maggiora, Gerald M.

Publication type:

Article

Calculations on the diphenylmethyl anion.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 470, doi. 10.1002/jcc.540040404

By:

Adams, Stephen M.;
Bank, Shelton

Publication type:

Article

Orbital relaxation in the Rydberg series of the lithium atom. An excited state SCF calculation.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 563, doi. 10.1002/jcc.540040415

By:

Chang, Tse-Chiang

Publication type:

Article

A method for the calculation of normal-mode vibrational frequencies using symmetry coordinates. Application to the calculation of secondary deuterium isotope effects on carbocations.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 499, doi. 10.1002/jcc.540040408

By:

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

Publication type:

Article

MNDO calculations of proton and methyl-and ethyl-cation affinities of neutral carbon, nitrogen, and oxygen bases.

Published in:

Journal of Computational Chemistry, 1983, v. 4, n. 4, p. 594, doi. 10.1002/jcc.540040419

By:

Ford, George P.;
Scribner, John D.

Publication type:

Article