Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 14
Results: 18
An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2335, doi. 10.1002/jcc.20965
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- Article
Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2330, doi. 10.1002/jcc.20968
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- Article
Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2311, doi. 10.1002/jcc.20969
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- Article
Convergence of electric field and electric field gradient versus atomic basis sets in all-siliceous and Mg substituted phillipsites.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2344, doi. 10.1002/jcc.20973
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- Article
Modification of the CHARMM force field for DMPC lipid bilayer.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2359, doi. 10.1002/jcc.20974
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- Article
Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2406, doi. 10.1002/jcc.20979
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- Article
The trans effect in square-planar platinum(II) complexes—A density functional study.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2370, doi. 10.1002/jcc.20980
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- Article
Exploring the conformational space of Vpu from HIV-1: A versatile adaptable protein.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2416, doi. 10.1002/jcc.20986
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- Article
QM/MM vibrational mode tracking.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2460, doi. 10.1002/jcc.20988
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- Article
Photoionization cross sections of H<STACK><sub>2</sub><sup>+</sup></STACK> and H<sub>2</sub> with complex Gaussian-type basis functions optimized for the frequency-dependent polarizabilities.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2471, doi. 10.1002/jcc.20992
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- Article
Re-examination of structure optimization of off-lattice protein AB models by conformational space annealing.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2479, doi. 10.1002/jcc.20995
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- Article
Gaussian basis set of double zeta quality for atoms K through Kr: Application in DFT calculations of molecular properties.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2434, doi. 10.1002/jcc.20996
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- Article
Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.
- Published in:
- 2008
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- Publication type:
- Erratum
Photoionization cross sections with optimized orbital exponents within the complex basis function method.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2317, doi. 10.1002/jcc.20966
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- Article
The dramatic effect of NH<sub>3</sub> co-ligation on the FE<sup>+</sup>-assisted activation of carbon dioxide in the gas phase: From bare metal ions to complexes.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2382, doi. 10.1002/jcc.20971
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- Publication type:
- Article
Ab initio computational study of positron emission tomography ligands interacting with lipid molecule for the prediction of nonspecific binding.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2397, doi. 10.1002/jcc.20972
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- Publication type:
- Article
On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2425, doi. 10.1002/jcc.20984
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- Publication type:
- Article
Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2445, doi. 10.1002/jcc.20994
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- Publication type:
- Article