Low barrier kinetics: Dependence on observables and free energy surface.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 125, doi. 10.1002/jcc.20311
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2006 AND VI 27 AND IP 2
Results: 12
1
2
Numerical instabilities in the computation of pseudopotential matrix elements.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 135, doi. 10.1002/jcc.20325
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- Publication type:
- Article
3
Reaction of nitrones with silyl ketene acetals: A DFT study.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 157, doi. 10.1002/jcc.20322
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- Publication type:
- Article
4
Revisiting the geometry of nd<sup>10</sup> (n+1)s<sup>0</sup> [M(H<sub>2</sub>O)]<sup>p+</sup> complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M<sup>p+</sup> = Cu<sup>+</sup>, Zn<sup>2+</sup>, Ag<sup>+</sup>, Cd<sup>2+</sup>, Au<sup>+</sup>, Hg<sup>2+</sup>)
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 142, doi. 10.1002/jcc.20329
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- Publication type:
- Article
5
Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 163, doi. 10.1002/jcc.20330
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- Publication type:
- Article
6
Monte Carlo simulations of biomolecules: The MC module in CHARMM.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 203, doi. 10.1002/jcc.20327
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- Publication type:
- Article
7
Dynamics of flexible cycloalkanes. Ab initio and DFT study of the conformational energy hypersurface of cyclononane.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 188, doi. 10.1002/jcc.20328
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- Publication type:
- Article
8
Methane activation by chromium oxide cations in the gas phase: A theoretical study.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 174, doi. 10.1002/jcc.20335
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- Publication type:
- Article
9
Application of standard DFT theory for nonbonded interactions in soft matter: Prototype study of poly-para-phenylene.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 217, doi. 10.1002/jcc.20326
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- Publication type:
- Article
10
A physically meaningful method for the comparison of potential energy functions.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 238, doi. 10.1002/jcc.20337
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- Publication type:
- Article
11
Interatomic potential models for natural apatite crystals: Incorporating strontium and the lanthanides.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 253, doi. 10.1002/jcc.20323
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- Publication type:
- Article
12
A theoretical study of thermal [1,3]-sigmatropic rearrangements of 3-trimethylsilyl-1-pyrazoline: Concerted vs. stepwise mechanisms.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 228, doi. 10.1002/jcc.20324
- By:
- Publication type:
- Article