Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 29
Results: 11
Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models.
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- Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2340, doi. 10.1002/jcc.23081
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- Article
Binding energies of five molecular pincers calculated by explicit and implicit solvent models.
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- Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2310, doi. 10.1002/jcc.23063
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- Article
Inside Cover, Volume 33, Issue 29.
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- Journal of Computational Chemistry, 2012, v. 33, n. 29, p. iii, doi. 10.1002/jcc.23148
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- Article
Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions.
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- Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2303, doi. 10.1002/jcc.23062
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Cover Image, Volume 33, Issue 29.
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- Journal of Computational Chemistry, 2012, v. 33, n. 29, p. i, doi. 10.1002/jcc.23147
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- Article
DataPipeline: Automated importing and fitting of large amounts of biophysical data.
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- Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2357, doi. 10.1002/jcc.23066
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The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin.
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- Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2292, doi. 10.1002/jcc.23061
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- Article
Probing the electronic structure, chemical bonding, and excitation spectra of [CuE]<sup>+/0/−</sup> (E = 14 group element) diatomics employing DFT and ab initio methods.
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- Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2318, doi. 10.1002/jcc.23065
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RMC_POT: A computer code for reverse monte carlo modeling the structure of disordered systems containing molecules of arbitrary complexity.
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- Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2285, doi. 10.1002/jcc.23058
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- Article
Quantum monte carlo study of the retinal minimal model C<sub>5</sub>H<sub>6</sub>NH<sub>2</sub><sup>+</sup>.
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- Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2332, doi. 10.1002/jcc.23071
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GPU-accelerated computation of electron transfer.
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- Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2351, doi. 10.1002/jcc.23082
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- Article