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Small Pd clusters: A comparison of phenomenological and ab initio approaches
(2005)
The lowest-energy structures of small Pd clusters (2≤N≤13) are computed by means of available phenomenological many-body potentials and by ab initio methods. The lowest-energy configuration is found by means of a genetic ...
1,2-dichlorobenzene interacting with carbon nanotubes
(Amer Chemical SocWashingtonEUA, 2004)
Relative stability of hcp and fcc crystalline structures of He-4
(American Physical SocCollege PkEUA, 2002)
Complex centers of hydrogen in tin dioxide
(Theoretical Chemistry Accounts, 2018)
Ab initio study of the compound-energy modeling of multisublattice structures: the (hP6) Ni2In-type intermetallics of the Ni–In–Sn system
(Elsevier Science, 2014-01)
The thermodynamic modeling of non-stoichiometric, multisublattice intermetallic phases using the Compound-Energy Formalism (CEF) involves the determination of parameters representing the Gibbs energy (Gm) of binary compounds, ...
Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method
(Sciencedomain international, 2018-10-05)
In this work we calculated MgO ab initio X-ray Absorption and Emission spectra using the Full Potential Linearized Augmented Plane Wave method within the Density Functional Theory formalism. The X-ray Absorption and Emission ...
Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe2O4 surface terminations
(Elsevier Science, 2019-09)
We present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide ZnFe2O4 (spinel structure). The calculations were performed using the DFT ...
Theoretical analysis on TiO(2)(110)/V surface
(Wiley-Blackwell, 2001-10-05)
Theoretical analysis based on the Hartree-Fock method were performed in order to study the stoichiometric TiO(2) (110) surface and the vanadium substituted system. The Pople with polarization 3-21G* basis set level was ...
Conditions giving rise to intense visible room temperature photoluminescence in SrWO4 thin films: the role of disorder
(Elsevier B.V., 2005-06-06)
The nature of intense visible photoluminescence at room temperature of SrWO4 (SWO) non-crystalline thin films is discussed in the light of experimental results and theoretical calculations. The SWO thin films were synthesized ...