Thiago Branquinho de Queiroz

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The description of charge transfer excitations has long been a challenge to time dependent density functional theory. The recently developed concept of "optimally tuned range separated hybrid (OT-RSH) functionals" has proven to describe charge transfer excitations accurately in many cases. However, describing solvated or embedded systems is yet a challenge.(More)
Charge transfer excitations play a prominent role in the fields of molecular electronics and light harvesting. At the same time they have developed a reputation for being hard to predict with time-dependent density functional theory, which is the otherwise predominant method for calculating molecular structure and excitations. Recently, it has been(More)
A luminescent inorganic-organic hybrid material was synthesized by covalent immobilization of a europium bipyridine carboxylate complex on the inner pore walls of the mesoporous silica host MCM-41 using the grafting method. Guest-host binding was achieved through double functionalization of the host surface with organosilane reagents (trimethylsilyl, TMS,(More)
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