Ab-initio
Simulaciones ab initio de la reactividad de catalizadores bimetálicos Au-Pd
... through ab initio simulation tools of high accuracy, based on the density functional theory, that allows to repro- duce in an almost exactly way the electronic structure of these ...
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Ab Initio Study of Ti3si0 5ge0 5c2 Under Pressure
... stable up to 61 GPa. They found a bulk modulus of 206 6 GPa and that the decrease of the c axis length is faster than that of the a axis length. A recent theoretical ab initio calculation by Wang et al. ...
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Collisions between a single gold atom and 13 atom gold clusters: an ab initio approach
... Published online 3rd December 2010 – c EDP Sciences, Societ` a Italiana di Fisica, Springer-Verlag 2010 Abstract. Collision processes between a single gold atom and a gold cluster are investigated by means of ab ...
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Microscopic dynamics in the liquid Li Na alloy: An ab initio molecular dynamics study
... orbital-free ab initio molecular dynamics method are in the electron kinetic energy functional and the local pseudopotentials describing the electron-ion ...
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Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study
... The ab initio study of their dynamic structure factor has, however, become possible only more recently, through the advent of more computer power and/or simplifying methods, as the orbital-free ...
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Beyond Jablonski diagrams in organic systems: ab initio studies of substituted benzene derivatives
... For a good description of the PES in the studied systems, the type of methods chosen have to deal with equal accuracy with the ground and excited states. For this reason it is indispensable an extended ab ...
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ARCIMBOLDO, a supercomputing method for crystallographic ab initio protein structure solution below atomic resolution
... This is the stage where actual solutions can be recognized. Still, too low a fraction of the correct structure will not lead to a map and trace from which the solution can be recognised. In general, it is not worth to ...
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Ab initio studies of propene epoxidation on oxidized silver surfaces
... The ab initio density functional calculations for the partial oxidation of propylene were carried out using the DACAPO code 26 , which expands the wavefunctions in a plane-waves basis set 27 , and uses ...
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Collective ionic dynamics in the liquid Na Cs alloy: An ab initio molecular dynamics study
... orbital-free ab initio molecular dynamics 共 OF-AIMD 兲 method which by eliminat- ing the orbitals of the KS formulation provides a simulation method where the number of variables describing the elec- tronic ...
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Estudios AB Initio de las interacciones electronicas y estructurales de nano hibridos organico minerales
... La presente tesis tiene como objetivos el estudio del azul Maya, que es un sistema na- nohíbrido orgánico-mineral; además se estudia el encapsulamiento de tintas orgánicas como el índigo y dehidroíndigo en nanotubos de ...
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Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials
... detailed ab ini- tio quantum-mechanic calculations made for semiconductor alloy compounds with several transition element substitutes such as Sc, Ti, V, Cr, ...
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Ab initio analysis of superstructures revealed by STM on bilayer graphene
... images show bright zones indicating tunnel current maxima, which form triangular structures with periodicities much larger than the graphite lattice constant. These superlattice constants correspond to the periodicities ...
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Properties Design: Prediction and Experimental Validation of the Luminescence Properties of a New Eu(II)‐Based Phosphor
... The theoretical calculation of the luminescence properties of lanthanide ions has also attracted a lot of attention, both with semi-empirical 11,12 and ab initio methods. 13-22 However, all these works ...
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Estudio de las transiciones vibrónicas del radical CH, en el medio interestelar
... cálculos ab initio, con la conveniente elección de bases atómicas para lograr una representación adecuada de los estados electrónicos para la molécula de ...métodos ab initio para el cálculo ...
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5. ESTUDIO TEÓRICO DE LAS PROPIEDADES MOLECULARES Y GLOBALES DE LOS LÍQUIDOS.
... tipo ab-initio para moléculas ...método ab-initio que incluía la correlación ...medio ab-initio suministra una intensidad de banda que se compara con el espectro experimental del ...
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Desarrollo bioinformático y modelado in silico para el análisis del ajuste inducido en las enzimas citocromo P450
... Teniendo en cuenta la dificultad de simular el efecto que el ajuste inducido tiene sobre las enzimas hepáticas CYP450 y su actividad metabólica. Se utilizó una combinación de técnicas de MM, DM y QM para evaluar los ...
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Estudio AB-Initio sobre diferentes mecanismos para modificar la capacidad de adsorción de nanotubos de carbono hacia el gas CO2
... cálculos ab-initio para describir las propiedades de los sistemas ...simulaciones ab-initio que se han convertido en una herramienta integral en la mayoría de las investigaciones de ...
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