Volume 4; Issue 3

Journal of Computational Chemistry

Volume 4; Issue 3

1

Masthead

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 109 KB

english, 1983

2

Energetics and structure of the hydrated gaseous halide anions

B. Thimme Gowda, Sidney W. Benson

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 963 KB

english, 1983

3

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li–F

Timothy Clark, Jayaraman Chandrasekhar, Günther W. Spitznagel, Paul Von Ragué Schleyer

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 572 KB

english, 1983

4

Computer generation of the symmetry elements of nonrigid molecules

K. Balasubramanian

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 406 KB

english, 1983

5

Molecular mechanics studies of enthalpies of formation and strain energies of azoxyalkanes

Katarina Byström

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 394 KB

english, 1983

6

Molecular mechanics with an array processor

Peter H. Berens, Kent R. Wilson

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 1.82 MB

english, 1983

7

Energetics of the neighbor exclusion model of intercalation

Andrezej Sawaryn, Bernd Leps, Hans Bradaczek

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 332 KB

english, 1983

8

Theory of the radiative lifetime of the 3B1 state of SO2

Philip Phillips, Ernest R. Davidson

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 659 KB

english, 1983

9

Uracil–4-Hydroxyuracil tautomerism revisited

Theresa Julia Zielinski

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 401 KB

english, 1983

10

Nonrelativistic and quasirelativistic model potential calculations on AgH and Ag2

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 802 KB

english, 1983

11

Multicollinearity and some applications in biological chemistry

R. Sanjeevi, R. Nagarajan, V. Sri Ram

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 305 KB

english, 1983

12

Interactions of molecules with nucleic acids. VII. Evaluation and presentation of steric contours and molecules in bonding sites

Kenneth J. Miller, Paul Kowalczyk, Wolfgang Segmuller, George Walker

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 1.07 MB

english, 1983

13

Intramolecular interaction effects and the structure of N2OS and N2O2: An Ab initio study

Charles Bock, Mendel Trachtman, Ann Schmiedekamp, Philip George, Tin S. Chin

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 877 KB

english, 1983

14

A theoretical study of the interaction of monomethylammonium with double-stranded oligonucleotides

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 851 KB

english, 1983

15

Isotope effects in molecular mechanics (MM2). Calculations deuterium compounds

Norman L. Allinger, Heather L. Flanagan

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 459 KB

english, 1983

16

Three-electron bonds. III. Phosphorus and chlorine σ* radical cations

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 485 KB

english, 1983

17

Properties of excited states of aromatic rings containing nitrogen

Karl Jug, Gerhard Hahn

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 765 KB

english, 1983

18

A water-mediated tautomerism mechanism in formamide and amidine. An ab initio study

Theresa Julia Zielinski, Raymond Alcide Poirier, Michael Roy Peterson, Imre G. Csizmadia

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 714 KB

english, 1983

19

Computer-assisted pseudorotation analysis of five-membered rings by means of proton spin–spin coupling constants: Program PSEUROT

Frank A. A. M. De Leeuw, Cornelis Altona

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 860 KB

english, 1983

20

Through-Space effects on vicinal proton spin–spin coupling constants mediated via hetero atoms: Nonequivalence of cis couplings in five-membered rings

Frank A. A. M. De Leeuw, Aart A. Van Beuzekom, Cornelis Altona

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 918 KB

english, 1983

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