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Role of vacancies in the structural stability of α-TiO: a first-principles study based on density-functional calculations
(American Physical Society, 2005)
Many transition-metal monoxides formally having an fcc rock-salt structure exhibit a relatively high degree of vacancies, in particular, the most stable structure of stoichiometric titanium monoxide corresponds to a ...
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The rys quadrature revisited: a novel formulation for the efficient computation of electron repulsion integrals over gaussian functions
(American Institute of Physics Publising LLC, 2001)
A novel formulation of the Rys quadrature algorithm for the calculation of the electron repulsion integrals over Gaussian basis functions is presented. The new algorithm is specifically designed for high contractions. As ...
Chapter of Book
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Diseño metodológico de la investigación
(3Ciencias, 2014)
Chapter of Book
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DNA Surface Recognition: Non-Covalent DNA-AuNPs Interactions
(Nova Science, 2012)
The biological activity of nucleic acids not only depends on the thermodynamic properties of DNA-ligand complexes. It can be conditioned by the kinetics of formation of these complexes. Therefore, it seemed interesting to ...