ab initio calculations at hf/6-31g* level of theory for geometry optimization and mp2/6-31g*//hf/6-31g* for a single point total energy calculation are reported for the importantenergy-minimum conformations and transition-state geometries of 1, 3-diazacyclohepta-1, 2-diene (2) and 1, 3-diazacycloocta-1, 2-diene (3). the c2 symmetric twist-chair (2-tc)conformation of 2 is calculated to be 7.4 kj...

In the Asemi-gawa area of intermediate high-pressure and low-temperature Sanbagawa metamorphic belt in central Shikoku, Japan, piemontite-quartz schists are common in which cation exchange between piemontite and garnet has been studied. Piemontite in contact with garnet usually contains two zones in which core is enriched in Mn3+ and surrounded by a rim rich in Fe3+. Garnet is Ca-Fe-bearing spe...

Objective(s): Normoxic MAGIC-f polymer gels are established dosimeters used for three dimensional dose quantifications in radiotherapy. Nanoparticles with high atomic number such as gold are novel radiosensitizers used to enhance doses delivered to tumors. The aim of this study was to investigate the effect of gold nanoparticles (GNPs) in enhancing percentage depth doses (PDDs) within the MAGIC...

The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local-density approximation band-structure Hamiltonian. The Hubbard term is then determined either at the mean-field level or with sophisticated many-body techniques such as using dynamical mean-field theory. We review the physics underlying these approaches and...

A short introduction to periodic bandstructure methods suitable for the calculation of Mössbauer parameters is presented. These methods are based on density functional theory (because we want to treat big and complicated systems) and must be accurate not only in the bonding region (like pseudopotential approaches), but also near the atomic nuclei since Mössbauer parameters depend crucially on t...

population-based genetic association studies have proven to be a powerful tool in identifying genes implicated in many complex human diseases that have a huge impact on public health. an essential quality control step in such studies is to undertake hardy-weinberg equilibrium (hwe) calculations. deviations from hwe in the control group may reflect important problems including selection bias, po...

ANSI/ISA S84.01-1996 and drafts IEC 61508/61511 are standards covering the design, operation, maintenance, and testing of safety instrumented systems (SIS). The standards stress the importance of minimizing potential faults in the SIS through good design and engineering practice. These faults include random hardware, systematic, and common cause faults. Common cause faults occur when a single f...