On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 994
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2004 AND VI 25 AND IP 7
Results: 9
1
2
Ensemble variance in free energy calculations by thermodynamic integration: Theory, optimal Alchemical path, and practical solutions.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 985
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- Publication type:
- Article
3
First-principles pair potentials across the metalceramic interface.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 968
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- Publication type:
- Article
4
Conformational fluctuations and electronic properties in myoglobin.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 974
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- Publication type:
- Article
5
Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 921
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- Publication type:
- Article
6
Geometric algorithms for the conformational analysis of long protein loops.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 956
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- Publication type:
- Article
7
The arsenic clusters As<sub>n</sub> (n = 15) and their anions: Structures, thermochemistry, and electron affinities.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 907
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- Publication type:
- Article
8
Hybrid boundary element and finite difference method for solving the nonlinear PoissonBoltzmann equation.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 935
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- Publication type:
- Article
9
Reduced basis set for the gold atom in cluster complexes.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 899
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- Publication type:
- Article