Starting SCF calculations by superposition of atomic densities.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 8, p. 926, doi. 10.1002/jcc.20393
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2006 AND VI 27 AND IP 8
Results: 10
1
2
Energy density analysis of cluster size dependence of surface–molecule interactions (II): Formate adsorption onto a Cu(111) surface.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 8, p. 917, doi. 10.1002/jcc.20394
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- Publication type:
- Article
3
Theoretical study on the isomeric structures and the stability of silylenoid (Tsi)Cl<sub>2</sub>SiLi (Tsi = C(SiMe<sub>3</sub>)<sub>3</sub>).
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 8, p. 933, doi. 10.1002/jcc.20395
- By:
- Publication type:
- Article
4
On the joint time-frequency characteristics of chemical oscillations.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 8, p. 961, doi. 10.1002/jcc.20405
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- Publication type:
- Article
5
Intra- and intermolecular interactions between cyclic-AMP receptor protein and DNA: Ab initio fragment molecular orbital study.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 8, p. 948, doi. 10.1002/jcc.20399
- By:
- Publication type:
- Article
6
Rapidly convergent procedure to solve the density profile equation in the classical density functional theory.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 8, p. 941, doi. 10.1002/jcc.20401
- By:
- Publication type:
- Article
7
Determination of the ΔpKa between the active site cysteines of thioredoxin and DsbA.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 8, p. 966, doi. 10.1002/jcc.20404
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- Publication type:
- Article
8
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO).
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 8, p. 976, doi. 10.1002/jcc.20406
- By:
- Publication type:
- Article
9
Royal crown-shaped electride Li<sub>3</sub>-N<sub>3</sub>-Be containing two superatoms: New knowledge on aromaticity.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 8, p. 986, doi. 10.1002/jcc.20408
- By:
- Publication type:
- Article
10
Zhi-Xiang Wang, Wei Zhang, Chun Wu, Hongxing Lei, Piotr Cieplak, Yong Duan, Strike a balance: Optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptidesJournal of Computational Chemistry(2006) 27(6) 781-790
- Published in:
- 2006
- Publication type:
- Erratum