Cargando…
The Accuracy of Semi-Empirical Quantum Chemistry Methods on Soot Formation Simulation †
Soot molecules are hazardous compounds threatening human health. Computational chemistry provides efficient tools for studying them. However, accurate quantum chemistry calculation is costly for the simulation of large-size soot molecules and high-throughput calculations. Semi-empirical (SE) quantum...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2022
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9657144/ https://www.ncbi.nlm.nih.gov/pubmed/36362159 http://dx.doi.org/10.3390/ijms232113371 |