Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 21
Results: 6
Rationalization of the behavior of M<sub>2</sub>(CH<sub>3</sub>CS<sub>2</sub>)<sub>4</sub>I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 21, p. 1748, doi. 10.1002/jcc.23009
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- Article
Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 21, p. 1730, doi. 10.1002/jcc.23004
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- Article
Metabolic-intermediate complex formation with cytochrome P450: Theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate.
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- Journal of Computational Chemistry, 2012, v. 33, n. 21, p. 1740, doi. 10.1002/jcc.23008
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- Article
Computational investigations on covalent dimerization/oligomerization of polyacenes: Is it relevant to soot formation?
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- Journal of Computational Chemistry, 2012, v. 33, n. 21, p. 1762, doi. 10.1002/jcc.23014
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- Article
Multi-zinc-expanded graphene patches: Tetraradical versus diradical character.
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- Journal of Computational Chemistry, 2012, v. 33, n. 21, p. 1773, doi. 10.1002/jcc.23018
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- Article
Spinor product computations for protein conformations.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 21, p. 1717, doi. 10.1002/jcc.23002
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- Article