https://www.selleckchem.com/pr....oducts/isoxazole-9-i
In this study, an electrostatic potential (ESP) fitting method using constrained spatial electron density (cSED) expanded with preorthogonal natural atomic orbitals (pNAOs) was proposed. In this method, the electron density of a molecule is divided into spherical atom-centered electron densities and the expansion coefficient is determined to reproduce the ESP around the molecule. Our method was then applied to two systems (i) a hydration reaction of cis-platin and (ii) a variety of organic/inorganic molecules. By evaluating th
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