Browsing Department of Chemistry and Biochemistry by Subject "ReaxFF"
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Computational materials chemistry: from polymer precursors to ceramics and high-pressure materials
(2022-08-17)With advances in computing power, the field of computational chemistry has flourished. Using current computational resources, atomistic simulations of billion atoms and trillions of atoms have been performed. Computational ... -
Structure Modeling and Property Calculations of Amorphous Materials
(2019-05-16)The demand in discovery of novel materials for a seemingly infinite list of applications is growing year by year. Even though it’s not uncommon to find the application for the material after its discovery upon experimentally ...