Symbolic algebra in functional derivative potential calculations.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 300, doi. 10.1002/(SICI)1096-987X(199802)19:3<300::AID-JCC4>3.0.CO;2-X
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 1998 AND VI 19 AND IP 3
Results: 10
1
2
How good is a Broyden-Fletcher-Goldfarb-Shanno-like update Hessian formula to locate transition structures? Specific reformulation of Broyden-Fletcher-Goldfarb-Shanno for optimizing saddle points.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 349, doi. 10.1002/(SICI)1096-987X(199802)19:3<349::AID-JCC8>3.0.CO;2-T
- By:
- Publication type:
- Article
3
Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 290, doi. 10.1002/(SICI)1096-987X(199802)19:3<290::AID-JCC3>3.0.CO;2-O
- By:
- Publication type:
- Article
4
Combined ab initio/empirical approach for optimization of Lennard-Jones parameters.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 334, doi. 10.1002/(SICI)1096-987X(199802)19:3<334::AID-JCC7>3.0.CO;2-U
- By:
- Publication type:
- Article
5
Theoretical study of reaction of trifluoromethyl radical with hydroxyl and hydrogen radicals.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 277, doi. 10.1002/(SICI)1096-987X(199802)19:3<277::AID-JCC2>3.0.CO;2-Q
- By:
- Publication type:
- Article
6
Exact and efficient analytical calculation of the accessible surface areas and their gradients for macromolecules.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 319, doi. 10.1002/(SICI)1096-987X(199802)19:3<319::AID-JCC6>3.0.CO;2-W
- By:
- Publication type:
- Article
7
Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 368, doi. 10.1002/(SICI)1096-987X(199802)19:3<368::AID-JCC10>3.0.CO;2-E
- By:
- Publication type:
- Article
8
United-residue force field for off-lattice protein-structure simulations: III. Origin of backbone hydrogen-bonding cooperativity in united-residue potentials.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 259, doi. 10.1002/(SICI)1096-987X(199802)19:3<259::AID-JCC1>3.0.CO;2-S
- By:
- Publication type:
- Article
9
Comparison of ab initio and density functional methods for vibrational analysis of TeCl<sub>4</sub>.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 308, doi. 10.1002/(SICI)1096-987X(199802)19:3<308::AID-JCC5>3.0.CO;2-X
- By:
- Publication type:
- Article
10
Effect of available volumes on radial distribution functions.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 363, doi. 10.1002/(SICI)1096-987X(199802)19:3<363::AID-JCC9>3.0.CO;2-R
- By:
- Publication type:
- Article