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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...

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Detalles Bibliográficos
Autores principales: Xu, Rui, Meisner, Jan, Chang, Alexander M., Thompson, Keiran C., Martínez, Todd J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
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