In external beam radiation therapy (EBRT), skin dose measurement is important to evaluate dose coverage of superficial target volumes. Treatment planning systems (TPSs) are often inaccurate in this region of the patient, so in vivo measurements are necessary for skin surface dose estimation. In this work, superficial dose distributions were measured using radiochromic translucent poly(vinyl alc...

We perform a systematic comparison of the finite-temperature structure and properties of four bulk semiconductors (PbS, PbTe, ZnS, and ZnTe) predicted by eight popular exchange-correlation functionals from quasi-harmonic lattice-dynamics calculations. The performance of the functionals in reproducing the temperature dependence of a number of material properties, including lattice parameters, th...

The performance of fragment-based ab initio(1)H, (13)C, (15)N and (17)O chemical shift predictions is assessed against experimental NMR chemical shift data in four benchmark sets of molecular crystals. Employing a variety of commonly used density functionals (PBE0, B3LYP, TPSSh, OPBE, PBE, TPSS), we explore the relative performance of cluster, two-body fragment, and combined cluster/fragment mo...

The performance of density functional theory methods for the modeling of condensed aqueous systems is hard to predict and validation by ab initio molecular simulation of liquid water is absolutely necessary. In order to assess the reliability of these tests, the effect of temperature on the structure and dynamics of liquid water has been characterized with 16 simulations of 20 ps in the tempera...

PURPOSE The gradient-optimized methods are overcoming the traditional feathering methods to plan field junctions in craniospinal irradiation. In this note, a new gradient-optimized technique, based on the use of a background dose, is described. METHODS Treatment planning was performed by RayStation (RaySearch Laboratories, Stockholm, Sweden) on the CT scans of a pediatric patient. Both proton...

--We investigated the hypotheses that two different varieties of Arabidopsis thaliana show differences in physiology and terpene production. The two varieties of A. thaliana used in this study were wild-type (WT) and transgenic line (CoxIV-FaNES I) genetically modified to emit nerolidol with linalool/nerolidol synthase (COX). Photosynthetic rate, electron transport rate, fluorescence, leaf vola...

We report an experimental and theoretical analysis of the 3 3-R30° and 2 2 reconstructions on the MgO 111 surface combining transmission electron microscopy, x-ray photoelectron spectroscopy, and reasonably accurate density functional calculations using the meta-generalized gradient approximation functional TPSS Tao, Perdew, Staroverov, and Scuseria, Phys. Rev. Lett. 91, 146401 2003 . The exper...

The use of image-based 3D treatment planning has significantly increased the complexity of commercially available treatment-planning systems (TPSs). Medical physicists have traditionally focused their efforts on understanding the calculation algorithm; this is no longer possible. A quality assurance (QA) program for our 3D treatment-planning system (ADAC Pinnacle3) is presented. The program is ...

A set of 41 metal-ligand bond distances in 25 third-row transition-metal complexes, for which precise structural data are known in the gas phase, is used to assess optimized and zero-point averaged geometries obtained from DFT computations with various exchange-correlation functionals and basis sets. For a given functional (except LSDA) Stuttgart-type quasi-relativistic effective core potential...

Endophytic fungi are ubiquitous plant endosymbionts that establish complex and poorly understood relationships with their host organisms. Many endophytic fungi are known to produce a wide spectrum of volatile organic compounds (VOCs) with potential energy applications, which have been described as "mycodiesel". Many of these mycodiesel hydrocarbons are terpenes, a chemically diverse class of co...