in present study, the density functional theory (dft-b3lyp) method with svp basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2h-tetrazolato-n2) tetraammine cobalt (iii) perchlorate (bncp) as powerful explosives at 298.15 k temperature and 1 atmosphere pressure. and also, natural bond orbital (nbo) population analysis an...

The prognosis for oesophageal cancer is poor with a median survival of 3-5 months and recurrences are frequent. The best chance of cure is successful surgery and pre-operative chemoradiotherapy is used to try and improve outcomes. However, patients may either not respond or may progress during therapy and it is important to differentiate the responders from non-responders. Clinical parameters s...

We consider the diffusion of brownian particles in one-dimensional periodic potentials as a test bench for the recently proposed stochastic path integral hyperdynamics (PIHD) scheme [Chen and Horing, J. Chem. Phys. 126, 224103 (2007)]. First, we consider the case where PIHD is used to enhance the transition rate of activated rare events. To this end, we study the diffusion of a single brownian ...

Department of Urology (Prof J Hugosson MD, S Carlsson MD, G Aus MD, S Bergdahl MD, A Khatami MD, P Lodding MD, J Stranne MD), and Oncology (E Holmberg PhD), Institute of Clinical Sciences, Sahlgrenska Academy at University of Göteborg, Sweden; Department of Pathology, Institute of Biomedicine, Sahlgrenska Academy at University of Göteborg, Sweden (C G Pihl MD); Department of Laboratory Medicine...

The past 60 years have seen a revolution in our understanding of the molecular genetics of insecticide resistance. While at first the field was split by arguments about the relative importance of mono- vs. polygenic resistance and field- vs. laboratory-based selection, the application of molecular cloning to insecticide targets and to the metabolic enzymes that degrade insecticides before they ...