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THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
(Sociedad Chilena de Química, 2006)
The limits of the extended hückel theory to calculate the total density of states of medium-sized molecules
(Sociedad Chilena de Química, 2006)
Two medium-sized molecular systems X60 (X=C,N) were analyzed using Extended Hückel, Density Functional and ab initio Hartree-Fock methods. The aim of the work was to test the reliability of the EHT methodology to calculate ...
The limits of the extended Huckel theory to calculate the total density of states of medium-sized molecules
(SOCIEDAD CHILENA DE QUIMICA, 2006-12)
Two medium-sized molecular systems X-60 (X=C,N) were analyzed using Extended Huckel, Density Functional and ab initio Hartree-Fock methods. The aim of the work was to test the reliability of the EHT methodology to calculate ...
Edge effects in bilayer graphene nanoribbons: Ab initio total-energy density functional theory calculations
(AMER PHYSICAL SOC, 2009)
We show that the ground state of zigzag bilayer graphene nanoribbons is nonmagnetic. It also possesses a finite gap, which has a nonmonotonic dependence with the width as a consequence of the competition between bulk and ...
Understanding chemical reactivity in extended systems: exploring models of chemical softness in carbon nanotubes
(Peking University Press, 2018)
Chemical reactivity towards electron transfer is captured by the Fukui function. However, this is not well defined when the system or its ions have degenerate or pseudo-degenerate ground states. In such a case, the first-order ...
Adubação verde em Citrus: Influência na porosidade e retenção de água de um latossolo vermelho-escuro do noroeste do estado de São Paulo
(2001-01-01)
The objective of this research was to study the porosity, bulk density and retention of water of an Oxisol, located in the Northwestern region of Sn̄o Paulo state, Brazil. The soil was cultivated with Citrus sp., to which ...
Adubação verde em Citrus: Influência na porosidade e retenção de água de um latossolo vermelho-escuro do noroeste do estado de São Paulo
(2001-01-01)
The objective of this research was to study the porosity, bulk density and retention of water of an Oxisol, located in the Northwestern region of Sn̄o Paulo state, Brazil. The soil was cultivated with Citrus sp., to which ...
Característica Intensidad-Voltaje en el contacto metal – semiconductor superconductor
(Universidad Nacional de Trujillo, 2020)
Normal state electronic properties of LaO1−xFxBiS2 superconductors
(Elsevier Science, 2016-05)
A good description of the electronic structure of BiS2-based superconductors is essential to understand their phase diagram, normal state and superconducting properties. To describe the first reports of normal state ...
Flebotomíneos (Diptera, Psychodidae) de área de cerrado no Município de Corumbataí, Centro-leste do Estado de São Paulo, Brasil.
(2008-01-01)
Distribution and ecology knowledge of sandfly species is essential for epidemiology vigilance and risk determination for transmission of leishmaniasis. Sandfly trapping was carried out in a cerrado strictu sensu vegetation ...