Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 28
Results: 8
Evaluating nonpolarizable nucleic acid force fields: A systematic comparison of the nucleobases hydration free energies and chloroform-to-water partition coefficients.
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- Journal of Computational Chemistry, 2012, v. 33, n. 28, p. 2225, doi. 10.1002/jcc.23055
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- Article
Electron-pair density decomposition for core-valence separable systems.
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- Journal of Computational Chemistry, 2012, v. 33, n. 28, p. 2243, doi. 10.1002/jcc.23059
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- Article
A new massively parallel version of CRYSTAL for large systems on high performance computing architectures.
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- Journal of Computational Chemistry, 2012, v. 33, n. 28, p. 2276, doi. 10.1002/jcc.23072
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Transition state theory thermal rate constants and RRKM-based branching ratios for the N(<sup>2</sup>D) + CH<sub>4</sub> reaction based on multi-sState and multi-reference Ab Initio calculations of interest for the titan's chemistry.
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- Journal of Computational Chemistry, 2012, v. 33, n. 28, p. 2211, doi. 10.1002/jcc.23054
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Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining.
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- Journal of Computational Chemistry, 2012, v. 33, n. 28, p. 2250, doi. 10.1002/jcc.23076
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- Article
Inside Cover, Volume 33, Issue 28.
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- Journal of Computational Chemistry, 2012, v. 33, n. 28, p. iii, doi. 10.1002/jcc.23141
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- Article
Cover Image, Volume 33, Issue 28.
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- Journal of Computational Chemistry, 2012, v. 33, n. 28, p. i, doi. 10.1002/jcc.23140
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- Article
BLUF Hydrogen network dynamics and UV/Vis spectra: A combined molecular dynamics and quantum chemical study.
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- Journal of Computational Chemistry, 2012, v. 33, n. 28, p. 2233, doi. 10.1002/jcc.23056
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- Article