Ground state geometries have been computed using Density Functional Theory (DFT) at B3LYP/6-31G(d,p) level of theory. The excitation energies and spectroscopic parameters have been computed using Long range Corrected (LC) hybrid functional by Time Dependent Density Functional Theory (TDDFT) with LC-BLYP level of theory. The Polarizable Continuum Model (PC...

We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and called QCBED-DFT. This resides entirely in the which, real materials, gives rise experimental CBED patterns used by QCBED-DFT refine DFT model parameters. it measure Hubbard energy, U, for two strongly correlated systems, NiO CeB6 (UNiO = 7...

background pancreatic neuroendocrine tumors (pnets) are rare tumors with variable malignant potential, prognosis, and survival. we aimed to assess the characteristics of patients with non- functional pnet  in our hospital . methods from nov 2010 to nov 2013 , all patients who came to endosonography unit of shariati  hospital , tehran , iran , and   had pancreatic lesions were assessed . tumor s...