A DFT study of solvation effects on the tautomeric equilibrium and catalytic ylide generation of thiamin models.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1037, doi. 10.1002/jcc.20860
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 7
Results: 16
1
2
The implementation of a fast and accurate QM/MM potential method in Amber.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1019, doi. 10.1002/jcc.20857
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- Publication type:
- Article
3
Globally convergent computation of chemical equilibrium composition.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1032, doi. 10.1002/jcc.20858
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- Publication type:
- Article
4
Reactive force fields for proton transfer dynamics.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1048, doi. 10.1002/jcc.20864
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- Publication type:
- Article
5
Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the nonequilibrium Green's function method at the level of first principles theory.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1073, doi. 10.1002/jcc.20865
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- Publication type:
- Article
6
The hardness kernel as the basis for global and local reactivity indices.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1064, doi. 10.1002/jcc.20866
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- Publication type:
- Article
7
An intramolecular induction correction model of the molecular dipole moment.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1084, doi. 10.1002/jcc.20867
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- Publication type:
- Article
8
Computational protein design: Software implementation, parameter optimization, and performance of a simple model.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1092, doi. 10.1002/jcc.20870
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- Publication type:
- Article
9
DFT conformational studies of α-maltotriose.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1103, doi. 10.1002/jcc.20872
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- Publication type:
- Article
10
A Gibbs free energy correlation for automated docking of carbohydrates.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1131, doi. 10.1002/jcc.20873
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- Publication type:
- Article
11
Explicit ion, implicit water solvation for molecular dynamics of nucleic acids and highly charged molecules.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1113, doi. 10.1002/jcc.20874
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- Publication type:
- Article
12
Parameterization of Ca<sup>+2</sup>–protein interactions for molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1163, doi. 10.1002/jcc.20876
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- Publication type:
- Article
13
Thermodynamic and structural properties of methanol–water solutions using nonadditive interaction models.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1142, doi. 10.1002/jcc.20877
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- Publication type:
- Article
14
An improved pairwise decomposable finite-difference Poisson–Boltzmann method for computational protein design.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1153, doi. 10.1002/jcc.20878
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- Publication type:
- Article
15
Time-averaged predictions of folded and misfolded peptides using a reduced physicochemical model.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1177, doi. 10.1002/jcc.20879
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- Publication type:
- Article
16
Theoretical study on the OH + CH<sub>3</sub>NHC(O)OCH<sub>3</sub> reaction.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1170, doi. 10.1002/jcc.20881
- By:
- Publication type:
- Article