Chemical Reactivity: The Molecular Surface Property Approach: A Guide to Chemical Interactions in Chemistry, Medicine, and Material Science (Adv. Theory Simul. 1/2019). Issue 1 (8th January 2019)

• Record Type: Journal Article
• Authors: Brinck, Tore; Stenlid, Joakim H.
• Is Part Of: Advanced theory and simulations. Volume 2:Issue 1(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-01-08
• Subjects: Science -- Simulation methods -- Periodicals; Science -- Methodology -- Periodicals; Engineering -- Simulation methods -- Periodicals; Engineering -- Methodology -- Periodicals; 507.21
• DOI: 10.1002/adts.201970003
• Languages: English
• ISSNs: 2513-0390

Abstract

Abstract : Identifying and characterizing all possible interaction sites in a complex molecule or nanostructured material is a formidable task even with current density functional theory (DFT) based methods. In article number1800149, Tore Brinck and Joakim H. Stenlid present the Molecular Surface property approach (MASP) as an efficient method for analyzing chemical interactions in complex systems using computed surface properties defined by Kohn‐Sham DFT. MASP is particularly useful for predicting the interactions of Lewis bases with catalytic nanoparticles, as demonstrated on the cover.