Description of complexation thermodynamic parameters for alkanes and polyaromatic hydrocarbons in the framework of semiempirical methods
The paper presents a comparative analysis of quantum chemical semiempirical methods for calculation of the binding thermodynamic parameters for CnH2n+2 alkanes (n=6–14) and polyaromatic hydrocarbons of the coronene series as model structures of the graphene surface. Two types of orientation of alkan...
Saved in:
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | Russian |
| Published: |
Tver State University
2024-12-01
|
| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| Subjects: | |
| Online Access: | https://physchemaspects.ru/2024/doi-10-26456-pcascnn-2024-16-873/?lang=en |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|