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Análisis por fluorescencia de rayos X :
(2008-03)
Se estudia el análisis por reflexión total de rayos X; para ello se construye y caracteriza un dispositivo, denominado guía de haz, el cual asegura la irradiación de la muestra en condiciones de reflexión total. Se analizan ...
A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
(Elsevier, 2015)
We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules
and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are
mostly used to quickly ...
Onset of plasticity and its relation to atomic structure in CuZr metallic glass nanowire: A molecular dynamics study
(Elsevier Ltd, 2016)
© 2015 Elsevier B.V. All rights reserved.We present a computational tensile test which shows the evolution of the atomic structure of a Cu50Zr50 metallic glass nanowire at 300 K as the applied strain increases. The system ...
Insight into the Properties of Cardiolipin Containing Bilayers from Molecular Dynamics Simulations, Using a Hybrid All-Atom/United-Atom Force Field
(AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2012)
Interface solitons in quadratic nonlinear photonic lattices
(2009)
We study the properties of two-color nonlinear localized modes which may exist at the interfaces separating two different periodic photonic lattices in quadratic media, focusing on the impact of phase mismatch of the ...
Mathematical modeling of reverse atom transfer radical polymerization in miniemulsion
(Elsevier, 2018-04-01)
In this work, we study the reverse atom transfer radical polymerization in miniemulsion using a water-soluble initiator. This study is motivated by the technological advantages of performing polymerizations in dispersed ...
Exploring properties of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts and their anions by using ab initio calculations
(Springer, 2019-12)
The structural, electronic, and topological properties of a series of four members of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts have been explored by using ab initio calculations with the hybrid ...