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First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis
Our recent success in exploiting graphical processing units (GPUs) to accelerate quantum chemistry computations led to the development of the ab initio nanoreactor, a computational framework for automatic reaction discovery and kinetic model construction. In this work, we apply the ab initio nanorea...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10337770/ https://www.ncbi.nlm.nih.gov/pubmed/37449065 http://dx.doi.org/10.1039/d3sc01202f |