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...
| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | English |
| Publicado em: |
Nature Portfolio
2022-04-01
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| Colecção: | Scientific Reports |
| Acesso em linha: | https://doi.org/10.1038/s41598-022-09844-z |