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An insight into the theoretical investigation of possible piezoelectric effect in samarium titanate (SmTiO3)
(Elsevier B.V., 2009-02-01)
The perovskite structure is the most important piezoelectric crystalline structure. In this paper, the Douglas-Kroll-Hess second-order scalar relativistic method is applied for investigation of the possible piezoelectricity ...
An insight into the theoretical investigation of possible piezoelectric effect in samarium titanate (SmTiO3)
(Elsevier B.V., 2009-02-01)
The perovskite structure is the most important piezoelectric crystalline structure. In this paper, the Douglas-Kroll-Hess second-order scalar relativistic method is applied for investigation of the possible piezoelectricity ...
Experimental and theoretical study of the compound [Pd(dmba)(NCO)(imz)]
(Elsevier B.V., 2007-03-17)
The compound [Pd(dmba)(NCO)(imz)] (dmba = N,N-dimethylbenzilamine; NCO = cyanate; imz = imidazole) was studied through experimental and theoretical methods. The complex was synthesized and characterized by IR and NMR ...
Experimental and theoretical study of the compound [Pd(dmba)(NCO)(imz)]
(Elsevier B.V., 2007-03-17)
The compound [Pd(dmba)(NCO)(imz)] (dmba = N,N-dimethylbenzilamine; NCO = cyanate; imz = imidazole) was studied through experimental and theoretical methods. The complex was synthesized and characterized by IR and NMR ...
The generator coordinate Hartree-Fock method as strategy for building Gaussian basis sets to ab initio study of the process of adsorption of sulfur on platinum (200) surface
(Elsevier B.V., 2005-03-07)
The scheme named generator coordinate Hartree-Fock method (GCHF) is used to build (22s14p) and (33s22p16d9f) gaussian basis sets to S ((3)P) and Pt ((3)D) atoms, respectively. Theses basis sets are contracted to [13s10p] ...
The generator coordinate Hartree-Fock method as strategy for building Gaussian basis sets to ab initio study of the process of adsorption of sulfur on platinum (200) surface
(Elsevier B.V., 2005-03-07)
The scheme named generator coordinate Hartree-Fock method (GCHF) is used to build (22s14p) and (33s22p16d9f) gaussian basis sets to S ((3)P) and Pt ((3)D) atoms, respectively. Theses basis sets are contracted to [13s10p] ...
Investigation of piezoelectricity in perovskite (LaFeO3): A theoretical study
(Elsevier B.V., 2007-05-01)
In a previous report we studied theoretically the piezoelectric effect in barium titanate (BaTiO3) [O. Treu Filho, J.C. Pinheiro, R.T. Kondo, J. Mol. Struct. (THEOCHEM), 671 (2004) 71]. In this article we applied the ...
Investigation of piezoelectricity in perovskite (LaFeO3): A theoretical study
(Elsevier B.V., 2007-05-01)
In a previous report we studied theoretically the piezoelectric effect in barium titanate (BaTiO3) [O. Treu Filho, J.C. Pinheiro, R.T. Kondo, J. Mol. Struct. (THEOCHEM), 671 (2004) 71]. In this article we applied the ...