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Updated: Jun 14, 2026

Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry
Published on: March 1, 2020
Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization
Felipe A Bulat1, Alejandro Toro-Labbé, Tore Brinck
1Fable Theory & Computation LLC, PO Box 21811, Washington, DC 20009, USA. fbulat@fabletc.com
Abstract:
We describe a procedure for performing quantitative 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 electrostatic potentials, and local ionization energies of a group of 11 molecules.
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