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Springer (part of Springer Nature), Journal of Molecular Modeling, 11(16), p. 1679-1691

DOI: 10.1007/s00894-010-0692-x

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Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

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Abstract

We describe a procedure for performing quanti-tative analyses of fields f(r) on molecular surfaces, including statistical quantities and locating and evaluating their local extrema. Our approach avoids the need for explicit mathematical representation of the surface and can be implemented easily in existing graphical software, as it is based on the very popular representation of a surface as collection of polygons. We discuss applications involving the volumes, surface areas and molecular surface electro-static potentials, and local ionization energies of a group of 11 molecules.