Pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. In this study, B3 p 86 / 6 – 31 + + G * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. Several statisti...

The PRISM integral algorithm has been applied to the computation of the ab initio molecular electrostatic potential and its derivatives. Implementational details which are relevant to the additional efficiency ofthe algorithm in the electrostatic case are discuksed. On a range of machines, CPU timings of the PRISM electrostatic properties program, which is included in the GAUSSIAN 92 quantum ch...

Well-posedness of a free boundary problem for electrostatic microelectromechanical systems (MEMS) is investigated when nonlinear bending effects are taken into account. The model describes the evolution of the deflection of an electrically conductive elastic membrane suspended above a fixed ground plate together with the electrostatic potential in the free domain between the membrane and the fi...

tio 2 nanoparticles (nps) might be considered as the most important photosensitizer due to high photocatalytic and sonocatalytic efficiency, low toxicity, excellent biocompatibility, low cost and high chemical stability. tio 2 -nps normally tend to aggregate in physiological medium and which results to decreased cell viability and inducing expression of stress-related genes. thus dispersion and...