Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 15
Results: 11
DFT and Ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CH<sub>4− n</sub>F<sub> n</sub> ( n = 1-3).
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1456, doi. 10.1002/jcc.10165
- By:
- Publication type:
- Article
Analysis of the intermolecular interaction between CH<sub>3</sub>OCH<sub>3</sub>, CF<sub>3</sub>OCH<sub>3</sub>, CF<sub>3</sub>OCF<sub>3</sub>, and CH<sub>4</sub>: High level ab initio calculations.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1472, doi. 10.1002/jcc.10118
- By:
- Publication type:
- Article
Water polarizability in condensed phase: Ab initio evaluation by cluster approach.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1466, doi. 10.1002/jcc.10169
- By:
- Publication type:
- Article
Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1391, doi. 10.1002/jcc.10142
- By:
- Publication type:
- Article
The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1404, doi. 10.1002/jcc.10164
- By:
- Publication type:
- Article
Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1430, doi. 10.1002/jcc.10146
- By:
- Publication type:
- Article
An improved OPLS-AA force field for carbohydrates.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1416, doi. 10.1002/jcc.10139
- By:
- Publication type:
- Article
Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1495, doi. 10.1002/jcc.1174
- By:
- Publication type:
- Article
Methodology of predicting approximate shapes and size distribution of micelles: Illustration for simple models.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1445, doi. 10.1002/jcc.10144
- By:
- Publication type:
- Article
A revised quantum chemistry-based potential for poly(ethylene oxide) and its oligomers in aqueous solution.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1480, doi. 10.1002/jcc.10166
- By:
- Publication type:
- Article
Update of the AIM2000-Program for atoms in molecules.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1489, doi. 10.1002/jcc.10085
- By:
- Publication type:
- Article