Publication - Journal Article Pyridine interaction with γ-CuI: synergy between molecular dynamics and molecular orbital approaches to molecule/surface interactions

https://doi.org/10.1039/d1cp05888f
Journal Article
Physical Chemistry Chemical Physics, vol. 24, iss. 13, pp. 7950-7960, 2022
Authors
Titouan B. Duston, Robert D. Pike, David A. Welch, Aaron D. Nicholas
Abstract
We have used a synergistic computational approach merging Molecular Dynamics (MD) simulations with density functional theory (DFT) to investigate the mechanistic aspects of chemisorption of pyridine (Py) molecules on copper iodide.
English