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A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: Application to molybdocene-cysteine complexes.
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- Journal of Computational Chemistry, 2014, v. 35, n. 4, p. 324, doi. 10.1002/jcc.23503
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- Article
Are accurate computations of the <sup>13</sup>C′ shielding feasible at the DFT level of theory?
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- Journal of Computational Chemistry, 2014, v. 35, n. 4, p. 309, doi. 10.1002/jcc.23499
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- Article
Why is N···Be distance of NH<sub>3</sub>H<sup>+</sup>···DBeH shorter than that of NH<sub>3</sub>D<sup>+</sup>···HBeH? paradoxical geometrical isotope effects for partially isotope-substituted dihydrogen-bonded isotopomers
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- Journal of Computational Chemistry, 2014, v. 35, n. 4, p. 271, doi. 10.1002/jcc.23505
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- Article
Multireference space without first solving the configuration interaction problem.
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- Journal of Computational Chemistry, 2014, v. 35, n. 4, p. 313, doi. 10.1002/jcc.23502
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- Article
Cover Image, Volume 35, Issue 4.
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- Journal of Computational Chemistry, 2014, v. 35, n. 4, p. iii, doi. 10.1002/jcc.23527
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- Article
Multidimensional umbrella sampling and replica-exchange molecular dynamics simulations for structure prediction of transmembrane helix dimers.
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- Journal of Computational Chemistry, 2014, v. 35, n. 4, p. 300, doi. 10.1002/jcc.23494
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- Article
Cover Image, Volume 35, Issue 4.
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- Journal of Computational Chemistry, 2014, v. 35, n. 4, p. i, doi. 10.1002/jcc.23527
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- Article
Algorithms for computer detection of symmetry elements in molecular systems.
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- Journal of Computational Chemistry, 2014, v. 35, n. 4, p. 290, doi. 10.1002/jcc.23493
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- Article
LEAP: Highly accurate prediction of protein loop conformations by integrating coarse-grained sampling and optimized energy scores with all-atom refinement of backbone and side chains.
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- Journal of Computational Chemistry, 2014, v. 35, n. 4, p. 335, doi. 10.1002/jcc.23509
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- Article
Highly asymmetric electrolytes in the primitive model: Hypernetted chain solution in arbitrary spatial dimensions.
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- Journal of Computational Chemistry, 2014, v. 35, n. 4, p. 275, doi. 10.1002/jcc.23446
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- Article