Masthead.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. fmi, doi. 10.1002/jcc.540030301
- Publication type:
- Article
Works matching IS 01928651 AND DT 1982 AND VI 3 AND IP 3
Results: 20
1
2
Spin-orbit and dispersion energy effects in XeF.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 372, doi. 10.1002/jcc.540030312
- By:
- Publication type:
- Article
3
Planar and nonplanar vibrations of cytosine.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 305, doi. 10.1002/jcc.540030305
- By:
- Publication type:
- Article
4
Approaches to charge calculations in molecular mechanics.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 407, doi. 10.1002/jcc.540030316
- By:
- Publication type:
- Article
5
Structures of some fluorinated benzenes determined by ab initio computation.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 344, doi. 10.1002/jcc.540030309
- By:
- Publication type:
- Article
6
Stabilization of methyl anions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 363, doi. 10.1002/jcc.540030311
- By:
- Publication type:
- Article
7
Calculation of macromolecular force constants.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 297, doi. 10.1002/jcc.540030304
- By:
- Publication type:
- Article
8
Mechanisms of conformational chirality inversion in bicyclo[4.2.1]nonan-9-one and bicyclo[4.2.2]decane as studied in two-parametric torsional energy surfaces.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 400, doi. 10.1002/jcc.540030315
- By:
- Publication type:
- Article
9
Dynamics of ethyl radical decomposition. II. Applicability of classical mechanics to large-molecule unimolecular reaction dynamics.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 335, doi. 10.1002/jcc.540030308
- By:
- Publication type:
- Article
10
Orbital topology. III. Orbital mapping of unsymmetrical molecules. A survey of the thermal ring opening of isoelectronically substituted cyclobutenes and benzocyclobutenes.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 436, doi. 10.1002/jcc.540030319
- By:
- Publication type:
- Article
11
Coupled calculations of vibrational frequencies and intensities. III. IR and Raman spectra of ethylene oxide and ethylene sulfide.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 354, doi. 10.1002/jcc.540030310
- By:
- Publication type:
- Article
12
An ab initio study of the geometry, energy, and selected force constants for the three planar conformers of carbonic acid, and the bicarbonate ion; and of the energy for the reaction H<sub>2</sub>O + CO<sub>2</sub> → H<sub>2</sub>CO<sub>3</sub>.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 283, doi. 10.1002/jcc.540030303
- By:
- Publication type:
- Article
13
Principles for a direct SCF approach to LICAO- MO ab- initio calculations.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 385, doi. 10.1002/jcc.540030314
- By:
- Publication type:
- Article
14
A semiempirical formulation for the study of molecular interactions.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 329, doi. 10.1002/jcc.540030307
- By:
- Publication type:
- Article
15
On evaluation of the characteristic polynomial for large molecules.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 421, doi. 10.1002/jcc.540030318
- By:
- Publication type:
- Article
16
MNDO Calculations of silicon-containing molecules.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 445, doi. 10.1002/jcc.540030320
- By:
- Publication type:
- Article
17
An improved method for the evaluation of transition states.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 277, doi. 10.1002/jcc.540030302
- By:
- Publication type:
- Article
18
The conformation of pithomycolide.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 381, doi. 10.1002/jcc.540030313
- By:
- Publication type:
- Article
19
Calculation of the average properties of atoms in molecules. II.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 317, doi. 10.1002/jcc.540030306
- By:
- Publication type:
- Article
20
Strain energies of some bridgehead olefins as calculated with the MM2 force field.
- Published in:
- Journal of Computational Chemistry, 1982, v. 3, n. 3, p. 417, doi. 10.1002/jcc.540030317
- By:
- Publication type:
- Article