Complete graph conjecture for inner-core electrons: Homogeneous index case.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1097
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2003 AND VI 24 AND IP 9
Results: 13
1
2
Peptide models. XXXIII. Extrapolation of low-level HartreeFock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1026
- By:
- Publication type:
- Article
3
Methyl dynamics in crystalline amino acids: MD and NMR.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1052
- By:
- Publication type:
- Article
4
Development of polyphosphate parameters for use with the AMBER force field.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1016
- By:
- Publication type:
- Article
5
Hydrogen bonding in diols and binary diolwater systems investigated using DFT methods. II. Calculated infrared OH-stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevaluation of geometrical criteria for hydrogen bonding
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1120
- By:
- Publication type:
- Article
6
Optimized Slater-type basis sets for the elements 1118.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1142
- By:
- Publication type:
- Article
7
Powder pattern indexing using the weighted crosscorrelation and genetic algorithms.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1043
- By:
- Publication type:
- Article
8
A local interpolation scheme using no derivatives in potential sampling: Application to O(<sup>1</sup>D) + H<sub>2</sub> system.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1077
- By:
- Publication type:
- Article
9
Development of new pseudopotential methods: Improved model core potentials for the first-row transition metals.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1009
- By:
- Publication type:
- Article
10
A novel approach for designing simple point charge models for liquid water with three interaction sites.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1087
- By:
- Publication type:
- Article
11
Localized basis orbitals: Minimization of 2-electron integrals array and orthonormality of basis set.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1132
- By:
- Publication type:
- Article
12
A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleft.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1110
- By:
- Publication type:
- Article
13
An extensible and systematic force field, ESFF, for molecular modeling of organic, inorganic, and organometallic systems.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 9, p. 1059
- By:
- Publication type:
- Article