A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that c...

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO ba...

Orbital emphysema following rhinoplasty is an extremely rare complication. Only one case of sub-dermal emphysema was reported in the English literature following rhinoplasty directly in post-operative period and one reported case of sudden orbital emphysema during septorhinoplasty operation. A 29 year old male underwent open septorhinoplasty. Surgery was un eventful and no nasal packs were plac...

A 21-year-old man was in a motor collision, resulting in skull fractures and subsequent craniectomy (figure). When he was able to communicate, 60 days after injury, he reported vertical oscillopsia and a throbbing sensation around his left eye. Examination revealed monocular left orbital pulsations (video on the Neurology® Web site at Neurology.org). Orbital pulsations can result from a caverno...

BACKGROUND The purpose of this study was to assess the correlation between the 2-dimensional (2D) extent of orbital defects and the 3-dimensional (3D) volume of herniated orbital content in patients with an orbital wall fracture. METHODS This retrospective study was based on the medical records and radiologic data of 60 patients from January 2014 to June 2016 for a unilateral isolated orbital...

Spin-orbital coupling: The study of orbital degeneracy in transition metal oxides is motivated, e.g., by the large variety of spin-charge-orbital ordered phases, the possible control of the orbital degree of freedom at interfaces and heterostructures, the switching from orbital ordered to metallic phases in applied magnetic fields, and the colossal magnetoresistance. The rather complex interpla...