Pyridine interaction with γ-CuI: synergy between molecular dynamics and molecular orbital approaches to molecule/surface interactions-Reference-Cited by-同舟云学术

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

Published:2022 Issue:13 Volume:24 Page:7950-7960
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Duston Titouan B.¹^ORCID,Pike Robert D.¹^ORCID,Welch David A.²,Nicholas Aaron D.³^ORCID

Affiliation:

1. Department of Chemistry, William & Mary, Williamsburg, VA 23187, USA

2. Chemistry Department, Farmingdale State College, Farmingdale, NY, 11784, USA

3. Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, WA, 99354, USA

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.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05888F

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