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Updated: Feb 12, 2026

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Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

Juan P Marcolongo1, Ari Zeida1,2, Jonathan A Semelak1

  • 1DQIAyQF, INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina.

Frontiers in Chemistry
|April 6, 2018
PubMed

Keywords:
DFTGPUQM/MMTDDFTfree energy

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