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Quantum Mechanical Study of NLO Properties in Hybrid Composites (Paperback)
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Quantum Mechanical Study of NLO Properties in Hybrid Composites (Paperback)
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The work described here is concerned with one of the most demanding
and simultaneously rewarding challenges for computational
chemistry: the modeling of inorganic-organic hybrid compounds and
predictive properties. A second area of interest is the development
of opto-electronic materials, in particular for nonlinear optical
technology. Complicated quantum effects play an important role in
both these areas, and the author employs cutting-edge computational
techniques in carefully designed studies to account for them. In
this book, the quantum chemical approach has been carried out to
investigate electronic properties, dipole polarizabilities, change
of dipole moments, density of states, and second-order nonlinear
optical (NLO) properties of POM-based inorganic-organic hybrid
functional materials by employing time dependent density functional
theory (TDDFT). In a nutshell, The objective of this book is to
explore the potential of hybridizing hexamolybdate/Polyoxometalate
(POM) with organic segments. These inorganic-organic hybrid
materials have multifunctional properties in a wide variety of
applications, ranging from catalysis to energy storage devices to
nonlinear optical materials
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