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

Autor: Duston TB; Department of Chemistry, William & Mary, Williamsburg, VA 23187, USA. tbdustondevill@wm.edu., Pike RD; Department of Chemistry, William & Mary, Williamsburg, VA 23187, USA. tbdustondevill@wm.edu., Welch DA; Chemistry Department, Farmingdale State College, Farmingdale, NY, 11784, USA. welchd@farmingdale.edu., Nicholas AD; Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, WA, 99354, USA. aaron.nicholas@pnnl.gov.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 Mar 30; Vol. 24 (13), pp. 7950-7960. Date of Electronic Publication: 2022 Mar 30.