Volume 7; Issue 4

Journal of Computational Chemistry

Volume 7; Issue 4

1

Masthead

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 105 KB

english, 1986

2

An algorithm for the location of transition states

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 956 KB

english, 1986

3

Energy-optimized GTO basis sets for LCAO Calculations. A Gradient Approach

Knut Faegri Jr., Jan Almlof

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 1016 KB

english, 1986

4

Theoretical Investigations on Fluorine-Substituted Ethylene Dications C2HnF4-n2+(n = 0–4)

Gernot Frenking, Wolfram Koch, Helmut Schwarz

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 837 KB

english, 1986

5

MINDO/3 Study of the Rearrangement of 1-Methylcyclohexyl Cation to 1,2-Dimethylcyclopentyl Cation

P. M. Viruela-Martín, I. Nebot-Gil, F. Tomás, R. Viruela-Martín

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 697 KB

english, 1986

6

Substituent Effects on the Low-Lying Singlet and Triplet States of Methylene

Jaume Farrǵs, Santiago Olivella, Albert Solé, Jaume Vilarrasa

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 1017 KB

english, 1986

7

Transfer-Matrix Method for Subgraph Enumeration: Applications to Polypyrene Fusenes

D. J. Klein, G. E. Hite, T. G. Schmalz

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 1.19 MB

english, 1986

8

Transport Properties of Macromolecules by Brownian Dynamics Simulation: Vectorization of Brownian Dynamics on the Cyber-205

Girija Ganti, J. Andrew McCammon

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 586 KB

english, 1986

9

An SCF and CI Study of the 1,3 Shift in the HXCHY⇌XCHYH Isoelectronic Series: X, YCH2, NH, and O

Raymond A. Poirier, Dariush Majlessi, Theresa J. Zielinski

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 740 KB

english, 1986

10

On the Use of Constraints in Molecular Mechanics. Rigid Group Refinement

Jan L. M. Dillen

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 489 KB

english, 1986

11

Conformational Dynamics of 9,9-Dimethyl-1,5-Dihetero-Spiro [5.5] Undecanes by Molecular Mechanics Calculations: A Three-Dimensional Topological Approach

P. Iratçabal, D. Liotard

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 969 KB

english, 1986

12

An Efficient Method for using Molecular Symmetry. In Advance Selection of Zero Integrals

C. Kozmutza, Zs. Ozoróczy

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 421 KB

english, 1986

13

Optimization of the Generalized Valence Bond Method for Vector Processors

Raymond A. Bair

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 1.26 MB

english, 1986

14

Conformational Properties of 3-Phenylpiperidine and 3-Phenylpyrrolidine Opioid Analgesics

Mark Froimowitz

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 874 KB

english, 1986

15

Atomic Charges in the Quadrupole Solvation Energy Calculations

Ljiljana Dos̆en-Mićović

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 370 KB

english, 1986

16

A Comparison of the Rotational Potential Functions in Butane, Propylsilane, Ethylmethylsilane, and 1,2-Disilylethane: Ab Initio and MM2 Results

Salvatore Profeta Jr., Rayomand J. Unwalla, Binh T. Nguyen, Frank K. Cartledge

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 1012 KB

english, 1986

17

A Strategy for the Regional Characterization of Potential Energy Surfaces

You-Hsing Yeh, William H. Fink

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 695 KB

english, 1986

18

On the Enumeration of 2-Factors of Polyhexes

J. V. Knop, W. R. Müller, K. Szymanski, N. Trinajstić

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 822 KB

english, 1986

19

Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity

Arup K. Ghose, Gordon M. Crippen

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 1.05 MB

english, 1986

20

A New Method for Molecular Mechanics

Martin Saunders, Ronald M. Jarret

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 1.07 MB

english, 1986