conclusions using the maximum dose depth from pdd curves and the inverse square law, the required ssdeff to calculate the dose distribution of the electron beam can be calculated. objectives the aim of this study was to determine the effective source-surface distance (ssdeff) of an electron linear accelerator (linac), and its dependence on energy and depth. materials and methods a varian linac ...

to calculation non-bonded interaction of the [cocl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride b18n18 nano ring. thus, the geometry of b18n18 nano ring has been optimized by b3lyp method with epr-ii (electron paramagnetic resonance) basis set and geometry of the [cocl6]3- complex has been optimized at b3lyp method with aldrich’s vtz basis set and stuttgart rsc 1...

Accurate prediction of the electronic properties of zigzag graphene nanoribbons (ZGNRs) has been very challenging for conventional electronic structure methods due to the presence of strong static correlation effects. To meet the challenge, we study the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, and symmetrized von Neumann entrop...

Gaps between intended and actual performance which impact on indoor environment, energy use and carbon emissions have been well documented and are nowhere more important than when they present in performance problems such as building overheating and consequent occupant discomfort and high energy running costs. Here such gaps are explored through a review of relevant literature and related illus...

We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative to our previous TAO-LDA (i.e., the local density approximation to TAO-DFT), the resulting TAO-GGAs are significantly superior for a wide range of applicatio...