Clusters in Physics The properties of elements from atoms to bulk can be divided into two regimes: (i) a scalable regime where properties vary smoothly as some power law until they reach the bulk limit and (ii) a nonscalable regime where the variation is highly nonmonotonic (1). In this latter region, characterized by clusters, unusual things can and often do arise because of quantum confinemen...

C-modified 7-deazaadenosines containing a diphenylacetylene moiety have been synthesised using cross-coupling approaches. The C-modified nucleosides exhibit remarkable fluorescence properties, including high quantum yields. Solvatochromic studies show a near linear correlation between the Stokes shift and solvent polarity which is indicative of intramolecular charge transfer. DFT calculations h...

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...

Oligofluorene-functionalised truxenes containing perfluorohexylthiophene units at the terminal positions on the arms were synthesised, and their optical and electrochemical properties were investigated to determine the effect that the perfluorohexylthiophene unit has on the HOMO and LUMO properties of the oligomers. By synthesising a molecule with longer oligofluorene arms the effects of the pe...

Due to their narrow homogeneous linewidths, rare-earth ions in inorganic crystals at low temperatures have recently been given considerable attention as test materials for experiments in coherent quantum optics. Because these narrow linewidth transitions have been buried in a wide inhomogeneous line, the scope of experiments that could be carried out in these materials has been limited. However...

Novel bisimide-fused acenes were synthesized via bismuth triflate mediated double-cyclization reaction of acid chlorides and isocyanates. Their optical and electrical properties revealed significantly smaller HOMO-LUMO gaps compared with those of their parent acenes. Fabricated OFET based on tetracene bisimide showed n-type OFET outputs.

The nonlinear optical properties of new tetrathiafulvalenes and 1,3-dithioles have been studied using first principle methods. The higher hyperpolarizabilities of the extended 1,3-dithioles compared to Tetrathiafulvalene analogs are explained on the basis of the less localized HOMO of the former giving rise to higher transition dipole moments and a more pronounced decrease of the HOMO-LUMO gap ...

The electronic structure of charybdotoxin (ChTX), a scorpion venom peptide that is known to act as a potassium channel blocker, is investigated with the aid of quantum mechanical calculations. The dipole moment vector (=145 D) of ChTX can be stirred by the full length KcsA potassium channel’s macrodipole (=403 D) thereby assuming the proper orientation before binding the ion channel on the ce...

Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, hybrid, molecular weight, heat of formation and zero-point 60 normal branched alkanes were examined using topology indices. All the properties calculated semi-empirical self-consistent orbital theory. The relationship calculation with seven models indices based on degree and/or distance obtained in terms ...