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first principles molecular dynamics

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2 results in Keywords: first principles molecular dynamics

Physical Chemistry

Computational Modeling of Open Framework Silicates: Probing Straight Bond Angles in Ferrierite Reveals Intriguing Links Between Mineralogy, Nanomaterial Science and Technological Applications

Federica Trudu, gloria tabacchi, Ettore Fois

Version 2 posted 21 February 2019

782

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Melamine-driven solvation effect promotes oxygen reduction on platinum catalyst: machine learning-aided free energy calculations

Ryosuke Jinnouchi, Saori Minami

Version 1 posted 15 October 2024

162

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