Cargando…
Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations
We provide a comprehensive investigation of intermolecular interactions between atmospheric gaseous pollutants, including CH(4), CO, CO(2), NO, NO(2), SO(2), as well as H(2)O and Ag(n) (n = 1–22) or Au(n) (n = 1–20) atomic clusters. The optimized geometries of all the systems investigated in our stu...
Autores principales: | Mohammadi, Mohsen Doust, Patsalidis, Nikolaos, Bhowmick, Somnath, Harmandaris, Vagelis A, Biskos, George |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2023
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10265589/ https://www.ncbi.nlm.nih.gov/pubmed/37323454 http://dx.doi.org/10.1039/d3ra01717f |
Ejemplares similares
-
Gas-Phase Interaction
of CO, CO(2), H(2)S, NH(3), NO, NO(2), and SO(2) with
Zn(12)O(12) and Zn(24) Atomic Clusters
por: Doust Mohammadi, Mohsen, et al.
Publicado: (2023) -
Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study
por: Li, Bing, et al.
Publicado: (2018) -
Exploring the Accuracy
Limits of PNO-Based Local Coupled-Cluster
Calculations for Transition-Metal Complexes
por: Altun, Ahmet, et al.
Publicado: (2023) -
Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles
por: Power, Albert J., et al.
Publicado: (2021) -
Structure and Thermal Stability of wtRop and RM6 Proteins through All-Atom Molecular Dynamics Simulations and Experiments
por: Arnittali, Maria, et al.
Publicado: (2021)