Ab-initio and approximately rigorous calculations on small, medium, and large systems-Reference-Cited by-同舟云学术

Ab-initio and approximately rigorous calculations on small, medium, and large systems

Published:1977-06 Issue:6 Volume:11 Page:1005-1015
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int. J. Quantum Chem.

Author:

Kaufman Joyce J.,Popkie Herbert E.,Preston Harry J. T.

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Reference40 articles.

1. Ab InitioCalculation of Potential Energy Curves for the Ion Molecule Reaction O++N2 → NO+ + N

2. (a) and ?Large scale ab-initio calculations of the excited states of H3O+,? presented at the Summer Research Conference on Theoretical Chemistry, Boulder, Colorado, June 1975.

3. Ab-initio configuration interaction calculations of hydronium ion excited states

4. Ab-initio LCAO-MO-SCF calculations of morphine and nalorphine and measurement of their photoelectron spectra

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1. Crystal structure studies using ab-initio potential functions from partitioned ab-initio MODPOT/VRDDO SCF energy calculations. I. N2 and CO2 test cases. II. Nitromethane, CH3NO2;International Journal of Quantum Chemistry;2009-07-09

2. Spin, symmetry, and orbital filling restrictions indicate the necessity for ab-initio configuration interaction calculations in several fundamental chemical carcinogenesis problems;International Journal of Quantum Chemistry;2009-06-19

3. Electrostatic molecular potential contour maps generated from ab-hitio MODPOT/VRDDO/MERGE wave functions of carcinogenic benzo(a)pyrene and its metabolites;International Journal of Quantum Chemistry;2009-06-19

4. Nonempirical ab initio MODPOT, VRDDO, and MODPOT/VRDDO calculations. X. The attack of the simplest ultimate carcinogen, CH3+, on guanine by a MERGE technique and a possible fundamental difference between methylating versus ethylating ultimate carcinogens;International Journal of Quantum Chemistry;2009-06-18

5. Molecular calculations with the nonempirical ab initio modpot, vrddo, and modpot/vrddo procedures. VIII. charge delocalization in the anions of aromatic carboxylic acids and phenolic compounds;International Journal of Quantum Chemistry;2009-06-18