Many-body effects on structure and dynamics of aqueous ionic solutions.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1688
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2003 AND VI 24 AND IP 13
Results: 15
1
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Ab initio investigation on the reaction path and rate for the gas-phase reaction of HO + H<sub>2</sub>O ↔ H<sub>2</sub>O + OH.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1538
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- Publication type:
- Article
3
Continuum and discrete calculation of fractional contributions to solvation free energy.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1610
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- Publication type:
- Article
4
Improved third-order MøllerPlesset perturbation theory.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1529
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- Publication type:
- Article
5
A multicentered approach to integrated QM/QM calculations. Applications to multiply hydrogen bonded systems.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1563
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- Publication type:
- Article
6
STO and GTO field-induced polarization functions for H to Kr.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1582
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- Publication type:
- Article
7
Deriving effective mesoscale potentials from atomistic simulations.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1624
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- Publication type:
- Article
8
Detailed analysis of grid-based molecular docking: A case study of CDOCKERA CHARMm-based MD docking algorithm.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1549
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- Publication type:
- Article
9
Structural and dynamical properties of methane clathrate hydrates.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1569
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- Publication type:
- Article
10
Ab initio study of the mechanism of the atmospheric reaction: NO<sub>2</sub> + O<sub>3</sub> → NO<sub>3</sub> + O<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1657
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- Publication type:
- Article
11
A partition function algorithm for nucleic acid secondary structure including pseudoknots.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1664
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- Publication type:
- Article
12
FDS: Flexible ligand and receptor docking with a continuum solvent model and soft-core energy function.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1637
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- Publication type:
- Article
13
A comparison of the mechanism for the reductive half-reaction between pea seedling and other copper amine oxidases (CAOs).
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1599
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- Publication type:
- Article
14
Regional self-interaction correction of density functional theory.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1592
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- Publication type:
- Article
15
Network visualization system for computational chemistry.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1678
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- Publication type:
- Article