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Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
(Springer, 2013-05)
In this work, halogen bonding (XB) and hydrogen bonding (HB) complexes were studied with the aim of analyzing the variation of the total electronic energy density H(rb) with the interaction strengthening. The calculations ...
DFT calculation of core-electron binding energies
(Elsevier Science BvAmsterdamHolanda, 2003)
Interstitial Boron in Tungsten: Electronic Structure, Ordering Tendencies, and Total Energy Calculations
(International Journal of Quantum Chemistry, 1999)
Small amounts of additives sufficiently change the structure of the
parent lattice. Boron forms dilute interstitial solid solutions in the tungsten host. In the
framework of liner density functional theory, we study the ...
THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
(Sociedad Chilena de Química, 2006)
Physical meaning of the QTAIM topological parameters in hydrogen bonding
(Springer, 2014-10)
This work examined the local topological parameters of charge density at the hydrogen bond (H-bond) critical points of a set of substituted formamide cyclic dimers and enolic tautomers. The analysis was performed not only ...
Single-phase current-source-boost inverter for renewable energy sources
(2011-09-21)
This paper presents a new methodology for the operation and control of a single-phase current-source (CS) Boost Inverter, considering that the conventional CS boost inverter has a right-half-plane (RHP) zero in its ...
Single-phase current-source-boost inverter for renewable energy sources
(2011-09-21)
This paper presents a new methodology for the operation and control of a single-phase current-source (CS) Boost Inverter, considering that the conventional CS boost inverter has a right-half-plane (RHP) zero in its ...
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 ...
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 ...