Determination of atomic valence indices from population analyses at correlated level.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1902
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2003 AND VI 24 AND IP 15
Results: 14
1
2
New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid bases.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1891
- By:
- Publication type:
- Article
3
Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1864
- By:
- Publication type:
- Article
4
Molecular integrals over the gauge-including atomic orbitals. II. The BreitPauli interaction.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1874
- By:
- Publication type:
- Article
5
Theoretical studies for structures and energetics of Rg<sub>n</sub>—N<sub>2</sub>O (Rg=He, Ne, Ar) clusters.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1839
- By:
- Publication type:
- Article
6
Molecular caps for full quantum mechanical computation of peptidewater interaction energy.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1846
- By:
- Publication type:
- Article
7
Adsorption of organic substances on broken clay surfaces: A quantum chemical study.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1853
- By:
- Publication type:
- Article
8
Adaptive integration of molecular dynamics.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1921
- By:
- Publication type:
- Article
9
Critical assessment of side-chain conformational space sampling procedures designed for quantifying the effect of side-chain environment.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1950
- By:
- Publication type:
- Article
10
Gaussian-type function set without prolapse for the DiracFockRoothaan equation.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1823
- By:
- Publication type:
- Article
11
Docking macromolecules with flexible segments.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1910
- By:
- Publication type:
- Article
12
Calculation of the watercyclohexane transfer free energies of neutral amino acid side-chain analogs using the OPLS all-atom force field.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1930
- By:
- Publication type:
- Article
13
Chemical structures from the analysis of domain-averaged Fermi holes: Multiple metal—metal bonding in transition metal compounds.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1829
- By:
- Publication type:
- Article
14
Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solution.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1936
- By:
- Publication type:
- Article