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Updated: May 5, 2026

Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry
Published on: March 1, 2020
Molecular Electrostatic Surface Potential: A Predictive Framework for Noncovalent Interactions and Adsorption
Pradeep R Varadwaj1,2,3, Helder M Marques2, Arpita Varadwaj4
1Institute of Physics, Faculty of Physics, Astronomy & Informatics, Nicolaus Copernicus University, 87-100 Toruń, Poland.
Abstract:
The molecular electrostatic surface potential (MESP) has become a key theoretical tool for probing reactivity in chemical systems. It reveals electrophilic and nucleophilic regions on molecular surfaces, underpinning the understanding of noncovalent interactions such as hydrogen, triel, tetrel, pnictogen, chalcogen, halogen, matere, and aerogen bonding, among many others. These interactions, driven by Coulombic attraction, govern aggregation in molecular and supramolecular systems across solid, liquid, and gas phases. MESP applications span crystal engineering, polymers, biology, catalysis, photovoltaics, and drug discovery. While limitations exist-such as the arbitrariness in defining isodensity surfaces-its impact on advancing both theoretical and applied chemical research is substantial. This review outlines the conceptual foundations of MESP and highlights its broad relevance across the chemical sciences.
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