First-Principles Molecular Dynamics of Monomethylhydrazine and Nitrogen Dioxide
نویسندگان
چکیده
منابع مشابه
First Principles Molecular Dynamics Simulation of Solution
We summarize the preliminary results concerning the hydration structure of trivalent rare-earth ions and the charge localization process in DNA fibers obtained during this fiscal year using a first principles molecular dynamics approach. In the first case, we demonstrated that the free energy surface obtained using the metadynamics based on the Car-Parrinello molecular dynamics for the hydratio...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2019
ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.9b00674