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Molecular calculations with the nonempirical ab initioMODPOT, VRDDO, and MODPOT/VRDDO procedures. XII. Carcinogenic 3-methylcholanthrene and its metabolites using a MERGE technique

✍ Scribed by P. C. Hariharan; Herbert E. Popkie; Joyce J. Kaufman


Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
468 KB
Volume
20
Category
Article
ISSN
0020-7608

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Electrostatic molecular potential contou
✍ P. C. Hariharan; Joyce J. Kaufman; Carlo Petrongolo πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 649 KB

## Abstract The electrostatic molecular potential contour maps were calculated for carcinogenic 3‐methylcholanthrene (3‐MCA) and a number of its metabolites {3‐MCA 7,8‐oxide and 3‐MCA 9,10‐oxide; 3‐MCA 7,8‐dihydrodiols[several stereoisomers: A __trans__(equatorial, equatorial) and A __cis__(equator