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Structural and vibrational study of cubic Sb2O3 under high pressure
(Amer Physical Soc, 2012-05-18)
We report an experimental and theoretical study of antimony oxide (Sb2O3) in its cubic phase (senarmontite) under high pressure. X-ray diffraction and Raman scattering measurements up to 18 and 25 GPa, respectively, have ...
Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate
(Elsevier, 2009-01)
Mid-, far-infrared and Raman vibrational spectra of 2-acetylphenyl-2-naphthoate have been measured at room and low temperatures. The molecule was also analyzed by means of ab initio calculations. The conformational space ...
Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles
(2017-03-01)
The aqueous solvation of Th and Np in the IV oxidation state was examined using cluster models generated by Monte Carlo simulations and density functional theory embedded within the COSMO continuum model to approximate the ...
Development of an Atomic Level Model for BiFeO3 from First-Principles
(Taylor & Francis, 2014-05)
We develop a first-principles atomistic shell model for BiFeO3 to study its ferroelectric and structural properties at finite temperature. The parameters of the potential are adjusted to reproduce first-principles results ...
Effect of the methanol molecule on the stabilization of C18H18O4 crystal: combined theoretical and structural investigation
(American Chemical Society - ACSWashington, DC, 2014-10)
The ability of the chalcone, C18H18O4, to form solvates was theoretically and experimentally investigated. The unit cell with Z′ > 1, composed of two independent chalcone molecules (α and β), shows the formation of a stable ...
Ion fractions in the scattering of hydrogen on silicon surfaces
(Wiley, 2005-12)
We present a theoretical calculation of the resonant charge-exchange process occurring in H0 scattering by Si(100)2 × 1 surfaces. In the atom-surface interacting system the core states of the surface atoms are included and ...
Modeling of Thermal Effect on the Electronic Properties of Photovoltaic Perovskite CH3NH3PbI3: The Case of Tetragonal Phase
(Amer Chemical Society, 2016)
Hybrid organic-inorganic perovskites are semiconductors with disordered structures and remarkable properties for photovoltaic applications. Many theoretical investigations have attempted to obtain structural models of the ...
Multibody expansion of particle interactions: How many-body is a particular element in a cluster
(Amer Physical Soc, 2016)
The particle-particle interaction potential of an N-atom cluster is expanded in n-body contributions. The expansion allows us to determine the magnitude of each one of the n-body terms, and consequently quantifies how ...
Nanocluster collisions as a way to understand the role of d-shell polarization
(2012)
Collision processes between single gold and rhodium atoms and gold and rhodium nanoclusters, respectively, are used to study the interplay between the large elastic energies and the much smaller magnetic interactions. The ...