Works matching IS 01928651 AND DT 1980 AND VI 1 AND IP 2

Results: 15

The torsional potential function for n-butane.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 181, doi. 10.1002/jcc.540010211

By:

Allinger, N. L.;
Profeta, S.

Publication type:

Article

The C4H4CO potential surface. Reactions involving bicyclo[2.1.0]pentenone.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 129, doi. 10.1002/jcc.540010204

By:

Schweig, Armin;
Thiel, Walter

Publication type:

Article

The structure of carbon trioxide.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 199, doi. 10.1002/jcc.540010215

By:

Pople, John A.;
Seeger, Ute;
Seeger, Rolf;
Schleyer, Paul V. R.

Publication type:

Article

A theoretical study of paths for decomposition and rearrangement of dihydroxycarbene.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 158, doi. 10.1002/jcc.540010208

By:

Feller, David;
Borden, Weston Thatcher;
Davidson, Ernest R.

Publication type:

Article

A note on density matrix extrapolation and multiple solutions of the unrestricted Hartree-Fock equations.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 178, doi. 10.1002/jcc.540010210

By:

Mezey, P. G.;
Strausz, O. P.;
Gosavi, R. K.

Publication type:

Article

A theoretical approach to substituent effects.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 118, doi. 10.1002/jcc.540010203

By:

Hinde, Alan L.;
Pross, Addy;
Radom, Leo

Publication type:

Article

Applications of molecular mechanics calculations in carbohydrate chemistry. I. Conformational and constitutional equilibria of tetraoxabicyclo[4.4.0]- and -[5.3.0] decanes, bicyclic diacetals of alditols.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 192, doi. 10.1002/jcc.540010214

By:

Burkert, Ulrich

Publication type:

Article

Graph theoretical characterization and computer generation of certain carcinogenic benzenoid hydrocarbons and identification of bay regions.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 149, doi. 10.1002/jcc.540010207

By:

Balasubramanian, K.;
Kaufman, Joyce J.;
Koski, Walter S.;
Balaban, Alexandru T.

Publication type:

Article

Molecular mechanics of organic halides. III. Fluorinated olefins.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 111, doi. 10.1002/jcc.540010202

By:

Meyer, A. Y.

Publication type:

Article

A theoretical comparison of cationic and anionic homoaromaticity: Reinforcement of cationic homoaromaticity by σ-nonclassical effects.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 189, doi. 10.1002/jcc.540010213

By:

Wirth, David;
Bauld, Nathan L.

Publication type:

Article

Conformational energy surfaces of triplet-state isomeric methyloxiranes.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 141, doi. 10.1002/jcc.540010206

By:

Demaré, G. R.;
Peterson, M. R.;
Csizmadia, I. G.;
Strausz, O. P.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1980, v. 1, n. 2, p. fmi, doi. 10.1002/jcc.540010201
Publication type:: Article

The barrier to internal rotation in Ge2H6.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 185, doi. 10.1002/jcc.540010212

By:

Hinchliffe, Alan

Publication type:

Article

On the relative importance of core and valence shell representations in the calculation of conformational energies using small Gaussian basis sets.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 134, doi. 10.1002/jcc.540010205

By:

Mezey, Paul G.;
Rao, Ch. V. S. Ramachandra

Publication type:

Article

An ab initio study of the geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of cis- and trans- thiolformic acid.

Published in:

Journal of Computational Chemistry, 1980, v. 1, n. 2, p. 167, doi. 10.1002/jcc.540010209

By:

Bock, Charles W.;
Trachtman, Mendel;
George, Philip

Publication type:

Article

Works matching IS 01928651 AND DT 1980 AND VI 1 AND IP 2

The torsional potential function for n-butane.

The C<sub>4</sub>H<sub>4</sub>CO potential surface. Reactions involving bicyclo[2.1.0]pentenone.

The structure of carbon trioxide.

A theoretical study of paths for decomposition and rearrangement of dihydroxycarbene.

A note on density matrix extrapolation and multiple solutions of the unrestricted Hartree-Fock equations.

A theoretical approach to substituent effects.

Applications of molecular mechanics calculations in carbohydrate chemistry. I. Conformational and constitutional equilibria of tetraoxabicyclo[4.4.0]- and -[5.3.0] decanes, bicyclic diacetals of alditols.

Graph theoretical characterization and computer generation of certain carcinogenic benzenoid hydrocarbons and identification of bay regions.

Molecular mechanics of organic halides. III. Fluorinated olefins.

A theoretical comparison of cationic and anionic homoaromaticity: Reinforcement of cationic homoaromaticity by σ-nonclassical effects.

Conformational energy surfaces of triplet-state isomeric methyloxiranes.

Masthead.

The barrier to internal rotation in Ge<sub>2</sub>H<sub>6</sub>.

On the relative importance of core and valence shell representations in the calculation of conformational energies using small Gaussian basis sets.

An ab initio study of the geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of cis- and trans- thiolformic acid.