This paper introduces the LinkedTV User Model Ontology (LUMO), developed within the LinkedTV EU project. LUMO aims to semantically represent user-pertinent information in the networked media domain and to enable personalization and contextualization of concepts and content via semantic reasoning. The design principles of LUMO and its connection to relevant ontologies and known vocabularies is d...

Structural, vibrational and electronic properties of the zirconium oxide clusters [n=1–6] are calculated to investigate the changes in, lower and higher state by Density functional theory with the B3LYP exchange-correlation functional using LANL2DZ as the basis set. We optimize several isomers for each size in order to obtain the lowest energy structures and to understand the growth behavior. I...

The interfacial interaction between hydroxyquinolatolithium (Liq) and Al was studied with in situ synchrotron radiation photoemission (SRP) and density functional theory (DFT) calculation. The metal Al was deposited on pristine Liq molecular layer in a stepwise manner and the SRP measurements were conducted before and after each deposition step. The SRP results were analyzed by DFT calculation ...

Electronic properties of graphene quantum dots (GQDs) constitute a subject of intense scientific interest. Being smaller than 20 nm, GQDs contain confined excitons in all dimensions simultaneously. GQDs feature a non-zero band gap and luminescence on excitation. Tuning their electronic structure is an attractive goal with technological promise. In this work, we apply density functional theory t...

An attempt to tune the electronic properties of pyrene (Py) by coupling it with a strong electron donor (-PhNMe2, DMA)/acceptor (anthronitrile, AN) through an ethynyl bridge has been undertaken. A moderate electron donor (iPrOPh-, IPP)/acceptor (2-quinolinyl, 2Q) has also been incorporated, and all four molecules were studied with reference to a neutral molecule, namely, 1-phenylethynylpyrene (...

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...

For analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-C7 X2 (XY) and C60– xylometozolin-C65-X2 (FXY), first got energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) by using NBO analyze in Gaussian 03 software. Then, occupancy parameter, g...

Cooperative properties of halogen bonds were investigated with computational experiments based on dispersion-corrected relativistic density functional theory. The bonding mechanism in linear chains cyanogen halide (X−CN), halocyanoacetylene (X−CC−CN), and 4-halobenzonitrile (X−C6H4−CN) examined for X = H, Cl, Br, I. Our energy decomposition Kohn-Sham molecular-orbital analyses revealed the stud...

For analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-C7 X2 (XY) and C60– xylometozolin-C65-X2 (FXY), first got energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) by using NBO analyze in Gaussian 03 software. Then, occupancy parameter, g...

All-electron static and time-dependent DFT electronic calculations, with complete geometrical optimization, are performed on tubular molecules up to C(210)H(20) that are finite sections of the (5,5) metallic single wall carbon nanotube with hydrogen termination at the open ends. We find pronounced C-C bond reconstruction at the tube ends; this initiates bond alternation that propagates into the...