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Thermodynamics of type-I and type-II Si clathrates at zero pressure: Monte Carlo simulations
(American Physical SocCollege PkEUA, 2006)
Reatividade química da superfície da calcopirita e mecanismo de separação da mistura etanol-água em metal-organic frameworks
(Universidade Federal de Minas GeraisUFMG, 2013-08-23)
The description of the chemical reactivity in the solid/liquid interface is a challenge for computational simulation and molecular modelling. In this thesis, two chemical processes in the solid/liquid interface, which are ...
Tuning Of Acidic And Catalytic Properties Of Iwr Zeolite By Post-synthesis Incorporation Of Three-valent Elements
(ELSEVIER SCIENCE BVAMSTERDAM, 2015)
Topological analysis of the electronic charge density in the ethene protonation reaction catalyzed by acidic zeolite
(American Chemical Society, 2007-08)
In the present work, the distribution of the electronic charge density in the ethene protonation reaction by a zeolite acid site is studied within the framework of the density functional theory and the atoms in molecules ...
Form invariance symmetry generates a large set of FRW cosmologies
(World Scientific, 2013-01-08)
We show that Einstein's field equations for spatially flat Friedmann–Robertson–Walker (FRW) spacetimes have a form invariance symmetry (FIS) realized by the form invariance transformations (FIT) which are indeed generated ...
EXACT AND APPROXIMATE RELATIONS FOR THE SPIN-DEPENDENCE OF THE EXCHANGE ENERGY IN HIGH MAGNETIC FIELDS
(WORLD SCIENTIFIC PUBL CO PTE LTD, 2009)
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, E(x)[n(up arrow), n(down arrow), j(up arrow), j(down ...
Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...
Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...
Ionization and double-excitations within the framework of the G-particle-hole hypervirial equation method
(John Wiley & Sons Inc, 2012-09)
Recently, through the use of one-electron excitation operators, the set of low-lying excited states of several electronic systems was obtained within the framework of the Hermitian Operator method combined with the ...
Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis
(Springer, 2013-05)
In this work we investigate the nature of the Cl···N interactions in complexes formed between substituted ammonium [NHn(X3-n) (with n=0, 1, 2, 3 and X= −CH3, −F] as Lewis bases and F−Cl molecule as Lewis acid. They have ...