Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 26
Results: 13
Density functional theory study of 1,2-dioxetanone decomposition in condensed phase.
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2118, doi. 10.1002/jcc.22997
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An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides.
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2073, doi. 10.1002/jcc.23043
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Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packages.
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2108, doi. 10.1002/jcc.23047
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Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation.
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2067, doi. 10.1002/jcc.23042
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Electronic structure and thermodynamics of V<sub>2</sub>O<sub>3</sub> polymorphs.
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2102, doi. 10.1002/jcc.23046
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Comment on 'Density functional theory study of 1,2-dioxetanone decomposition in condensed phase'.
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2124, doi. 10.1002/jcc.23040
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On orthogonality constrained multiple core-hole states and optimized effective potential method.
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2058, doi. 10.1002/jcc.23041
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Inside Cover, Volume 33, Issue 26.
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. iii, doi. 10.1002/jcc.23126
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Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes.
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2049, doi. 10.1002/jcc.23034
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Binding of piano-stool Ru(II) complexes to DNA; QM/MM study.
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2092, doi. 10.1002/jcc.23045
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Response to 'comment on density functional theory study of 1,2-dioxetanone decomposition in condensed phase'.
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2127, doi. 10.1002/jcc.23039
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Cover Image, Volume 33, Issue 26.
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. i, doi. 10.1002/jcc.23125
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- Article
Structure and stability of coinage metal fluoride and chloride clusters (M <sub>n</sub>F <sub>n</sub> and M <sub>n</sub>Cl <sub>n</sub>, M = Cu, Ag, or Au; n = 1-6).
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- Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2083, doi. 10.1002/jcc.23044
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- Article