Accurate evaluation of combustion enthalpy by ab-intio computations
Abstract Accurate evaluation of combustion enthalpy is of high scientific and industrial importance. Although ab-initio computation of the heat of reactions is one of the promising and well-established approaches in computational chemistry, reliable and precise computation of heat of combustion reac...
| Autori principali: | , |
|---|---|
| Natura: | Articolo |
| Lingua: | English |
| Pubblicazione: |
Nature Portfolio
2022-04-01
|
| Serie: | Scientific Reports |
| Accesso online: | https://doi.org/10.1038/s41598-022-09844-z |