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pro vyhledávání: '"Hessmann, Stefaan Simon Pierre"'
Autor:
Kahouli, Khaled, Hessmann, Stefaan Simon Pierre, Müller, Klaus-Robert, Nakajima, Shinichi, Gugler, Stefan, Gebauer, Niklas Wolf Andreas
Molecular relaxation, finding the equilibrium state of a non-equilibrium structure, is an essential component of computational chemistry to understand reactivity. Classical force field (FF) methods often rely on insufficient local energy minimization
Externí odkaz:
http://arxiv.org/abs/2404.10935
