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Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness
(AMER INST PHYSICS, 2008-01-17)
The local softness of MgO, CaO, SrO, and BaO (100) surfaces has been studied using a model based
on the local density of states. In all the species, the local softness chemical reactivity of oxygen
atoms at the surface ...
Alternation of aromatic-nonaromatic rings in belt-like structures. The behavior of [6.8](3)cyclacene in magnetic fields
(Royal Soc Chemistry, 2015)
[6.8](3)Cyclacene is an interesting belt-like structure displaying aromatic-non-aromatic
alternation, which is useful to gain an understanding of the intramolecular and intermolecular
interactions between the anisotropic ...
Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations
(Elsevier, 2013-07)
Experimental analysis of isotropic Compton profiles for beryllium, aluminum and titanium was performed to assess the radial core wavefunctions and pseudo-orbitals for valence electrons generated using a generalized gradient ...
Theoretical Compton profile of diamond, boron nitride and carbon nitride
(Elsevier Science, 2017-09)
In the present study, we used the generalized gradient approximation method to determine the electron wave functions and theoretical Compton profiles of the following super-hard materials: diamond, boron nitride (h-BN), ...
Gradient method with retards and generalizations
(Siam PublicationsPhiladelphiaEUA, 1998)
Inexact spectral projected gradient methods on convex sets
(Oxford Univ PressOxfordInglaterra, 2003)
Caracterização energética e estrutural da interação DNA-cisplatina pela teoria do funcional da densidade
(Universidade Federal de UberlândiaBRPrograma de Pós-graduação em FísicaCiências Exatas e da TerraUFU, 2016)
Off-resonance correction using an estimated linear time map
(ELSEVIER SCIENCE INC, 2002)
Images acquired in the presence of magnetic field deviations and reconstructed without taking into account the off-resonance, are distorted and corrupted with artifacts. Several post-processing algorithms have been developed ...
Analytical attitude propagation with non-singular variables and gravity gradient torque for spin stabilized satellite
(Elsevier B.V., 2007-01-01)
An analytical approach for the spin stabilized satellite attitude propagation is presented using the non-singular canonical variables to describe the rotational motion. Two sets of variables were introduced for Fukushima ...
Symmetric and asymmetric planetary nebulae and the time variation of the radial abundance gradients
(Universidad Nacional Autónoma de MéxicoMéxico, 2013)
Planetary nebulae (PN) are excellent laboratories to study the chemical evolution of their host galaxies, especially concerning the radial abundance gradients and their time and spatial variations. Current chemical evolution ...