Cargando…
CO(2) on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions
[Image: see text] Designing and optimizing graphene-based gas sensors in silico entail constructing appropriate atomistic representations for the physisorption complex of an analyte on an infinite graphene sheet, then selecting accurate yet affordable methods for geometry optimizations and energy co...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10551916/ https://www.ncbi.nlm.nih.gov/pubmed/37810719 http://dx.doi.org/10.1021/acsomega.3c03251 |