Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 9
Results: 11
Efficient charge assignment and back interpolation in multigrid methods for molecular dynamics.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 957, doi. 10.1002/jcc.20220
- By:
- Publication type:
- Article
Adaptive approach for nonlinear sensitivity analysis of reaction kinetics.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 941, doi. 10.1002/jcc.20234
- By:
- Publication type:
- Article
Structure-breaking effects of solvated Rb(I) in dilute aqueous solution—An ab initio QM/MM MD approach.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 949, doi. 10.1002/jcc.20232
- By:
- Publication type:
- Article
Quantum chemical modeling of the reduction of cis-diammineplatinum(IV) tetrachloride [Pt(NH<sub>3</sub>)<sub>2</sub>Cl<sub>4</sub>] by methyl thiolate anion.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 865, doi. 10.1002/jcc.20224
- By:
- Publication type:
- Article
The relationship between adsorption energies of methyl on metals and the metallic electronic properties: A first-principles DFT study.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 871, doi. 10.1002/jcc.20225
- By:
- Publication type:
- Article
3D-Epitope-Explorer (3DEX): Localization of conformational epitopes within three-dimensional structures of proteins.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 879, doi. 10.1002/jcc.20229
- By:
- Publication type:
- Article
Quantum chemical modeling of CO oxidation by the active site of molybdenum CO dehydrogenase.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 888, doi. 10.1002/jcc.20230
- By:
- Publication type:
- Article
An accurate relativistic universal Gaussian basis set for hydrogen through Nobelium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 932, doi. 10.1002/jcc.20223
- By:
- Publication type:
- Article
An unbiased population-based search for the geometry optimization of Lennard–Jones clusters: 2 ≤ N ≤ 372.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 899, doi. 10.1002/jcc.20226
- By:
- Publication type:
- Article
Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 907, doi. 10.1002/jcc.20228
- By:
- Publication type:
- Article
Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 9, p. 915, doi. 10.1002/jcc.20222
- By:
- Publication type:
- Article