Simple calculation of electrostatic isopotential maps from bond fragments.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 58, doi. 10.1002/jcc.540020111
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- Publication type:
- Article
Works matching IS 01928651 AND DT 1981 AND VI 2 AND IP 1
Results: 18
1
2
CN Stretching frequencies in amide systems.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 12, doi. 10.1002/jcc.540020104
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- Publication type:
- Article
3
Molecular potential, cation binding, and hydration properties of the carboxylate anion. Ab initio studies with an extended polarized basis set.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 87, doi. 10.1002/jcc.540020115
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- Publication type:
- Article
4
SCF- Xα- SW calculation on the molecule N<sub>2</sub> using theoretical α<sub> ta</sub>.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 38, doi. 10.1002/jcc.540020108
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- Publication type:
- Article
5
The electrical nature of CH bonds and its relationship to infrared intensities.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 53, doi. 10.1002/jcc.540020110
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- Publication type:
- Article
6
Ab initio studies of RO<sup>−</sup> ... HOR′ complexes. Solvent effects on the relative acidities of water and methanol.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 7, doi. 10.1002/jcc.540020103
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- Publication type:
- Article
7
On the possibility of improving the integral evaluation section in ab initio Hartree-Fock calculations on large molecules.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 83, doi. 10.1002/jcc.540020114
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- Publication type:
- Article
8
An ab initio study of the influence of substituents and intramolecular hydrogen bonding on the carbonyl bond length and stretching force constant. I. Monosubstituted carbonyl compounds.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 30, doi. 10.1002/jcc.540020107
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- Publication type:
- Article
9
A systematic preparation of new contracted Gaussian-type orbital sets. VI. Ab initio calculation on molecules containing Na through Cl.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 108, doi. 10.1002/jcc.540020118
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- Publication type:
- Article
10
The origins of barriers to orbital symmetry/topology-allowed pericyclic reactions: Conjugate addition of methylene to s- cis-1,3-butadiene.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 1, doi. 10.1002/jcc.540020102
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- Publication type:
- Article
11
Electron density redistribution in the stabilization of a molecular stacking complex: The nature and correction of basis set superposition errors.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 73, doi. 10.1002/jcc.540020113
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- Publication type:
- Article
12
Conformational preferences of 34 valence electron A<sub>2</sub>X<sub>4</sub> molecules: An ab initio Study of B<sub>2</sub>F<sub>4</sub>, B<sub>2</sub>Cl<sub>4</sub>, N<sub>2</sub>O<sub>4</sub>, and C<sub>2</sub>O.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 20, doi. 10.1002/jcc.540020106
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- Publication type:
- Article
13
A systematic preparation of new contracted Gaussian-type orbital sets. V. From Na through Ca.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 100, doi. 10.1002/jcc.540020117
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- Publication type:
- Article
14
Masthead.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. fmi, doi. 10.1002/jcc.540020101
- Publication type:
- Article
15
On the applicability of the MINDO/3 method in studies of molecular structures in the vapor phase. Geometries, conformational energies, and vibrational amplitudes of alkenes and chloroalkanes.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 63, doi. 10.1002/jcc.540020112
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- Publication type:
- Article
16
Studies in hydrogen bonding: Association in methanol using an empirical potential.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 14, doi. 10.1002/jcc.540020105
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- Publication type:
- Article
17
A systematic preparation of new contracted Gaussian-type orbital sets. IV. The effect of additional 3 s functions introduced by the use of the six-membered 3 d GTOs.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 96, doi. 10.1002/jcc.540020116
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- Publication type:
- Article
18
Cavity boundary effects within the onsager theory for dielectrics.
- Published in:
- Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 41, doi. 10.1002/jcc.540020109
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- Publication type:
- Article