Volume 3; Issue 1

Journal of Computational Chemistry

Volume 3; Issue 1

1

Masthead

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 117 KB

english, 1982

2

An ab initioCI calculation of the triplet–triplet absorption spectrum of naphthalene

Tae-Kyu Ha, Urs P. Wild

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 415 KB

english, 1982

3

A systematic preparation of new contracted Gaussian-type orbital sets. VIII. MINI-1 and MIDI-1 sets for Ga through Cd

Yoshiko Sakai, Hiroshi Tatewaki, Sigeru Huzinaga

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 565 KB

english, 1982

4

Theory of lone pairs. IV. Molecular ion hole states of ten-electron hydrides. Molecular ionization potentials and proton affinities by direct SCF calculations

C. Kozmutza, E. Kapuy, M. A. Robb, R. Daudel, I. G. Csizmadia

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 504 KB

english, 1982

5

On the OCS2 Singlet potential energy surface

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 417 KB

english, 1982

6

On computation of the topological resonance energy

B. Mohar, N. Trinajstić

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 536 KB

english, 1982

7

The imposition of linear constraints upon eigenvalue problems

George S. Handler, Carl Trindle

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 227 KB

english, 1982

8

Pitfalls in the use of the torsion angle driving method for the calculation of conformational interconversions

Ulrich Burkert, Norman L. Allinger

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 586 KB

english, 1982

9

Studies in hydrogen bonding: Association within mixed dimers of water, methanol, ammonia, and methylamine using the empirical potential EPEN

George Brink, Leslie Glasser

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 459 KB

english, 1982

10

Ab initio studies of structural features not easily amenable to experiment. 17. The molecular structures of some strained cyclic hydrocarbons and estimates of their strain energies

C. Van Alsenoy, J. N. Scarsdale, Lothar Schäfer

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 671 KB

english, 1982

11

An Ab initio study on the conformations of protonated, neutral, and deprotonated amidine

Theresa Julia Zielinski, Michael R. Peterson, Imre G. Csizmadia, Robert Rein

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 422 KB

english, 1982

12

An algorithm for the generation of nuclear spin species and nuclear spin statistical weights

K. Balasubramanian

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 438 KB

english, 1982

13

Computer generation of nuclear spin species and nuclear spin statistical weights

K. Balasubramanian

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 733 KB

english, 1982

14

The conformation of malformin A

David Hall, Paul John Lyons, Nicola Pavitt, John A. Trezise

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 496 KB

english, 1982

15

Graph theoretical classification and coding of chemical reactions with a linear mechanism

D. Bonchev, D. Kamenski, O. N. Temkin

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 1.14 MB

english, 1982

16

Three-Electron bonds. II. SS and SCL three-electron bonds

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 379 KB

english, 1982

17

A quantum mechanical test of diophantine methods

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 595 KB

english, 1982