Volume 1; Issue 2

Journal of Computational Chemistry

Volume 1; Issue 2

1

Masthead

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 106 KB

english, 1980

2

Molecular mechanics of organic halides. III. Fluorinated olefins

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 572 KB

english, 1980

3

A theoretical approach to substituent effects. Interactions between directly bonded groups in the neutrals XNH2, XOH, and XF and the anions XNH− and XO−

Alan L. Hinde, Addy Pross, Leo Radom

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 808 KB

english, 1980

4

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

Armin Schweig, Walter Thiel

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 371 KB

english, 1980

5

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

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

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 519 KB

english, 1980

6

Conformational energy surfaces of triplet-state isomeric methyloxiranes

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

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 576 KB

english, 1980

7

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

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

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 448 KB

english, 1980

8

A theoretical study of paths for decomposition and rearrangement of dihydroxycarbene

David Feller, Weston Thatcher Borden, Ernest R. Davidson

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 797 KB

english, 1980

9

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

Charles W. Bock, Mendel Trachtman, Philip George

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 774 KB

english, 1980

10

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

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

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 266 KB

english, 1980

11

The torsional potential function for n-butane

N. L. Allinger, S. Profeta Jr

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 380 KB

english, 1980

12

The barrier to internal rotation in Ge2H6

Alan Hinchliffe

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 288 KB

english, 1980

13

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

David Wirth, Nathan L. Bauld

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 242 KB

english, 1980

14

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

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 539 KB

english, 1980

15

The structure of carbon trioxide

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

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 371 KB

english, 1980