Mathematical Modeling of Properties and Structures of Crystals: From Quantum Approach to Machine Learning

Mathematical Modeling of Properties and Structures of Crystals: From Quantum Approach to Machine Learning

The crystalline state of matter serves as a reference point in the context of studies of properties of a variety of chemical compounds. This is due to the fact that prepared crystalline solids of practically useful materials (inorganic or organic) may be utilized for the thorough characterization of...

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Bibliographic Details
Main Authors: Grzegorz Matyszczak, Christopher Jasiak, Gabriela Rusinkiewicz, Kinga Domian, Michał Brzozowski, Krzysztof Krawczyk
Format: Article
Language:English
Published: MDPI AG 2025-01-01
Series:Crystals
Subjects:
DFT
density functional theory
molecular dynamics
cellular automata
machine learning
crystal structure
Online Access:https://www.mdpi.com/2073-4352/15/1/61
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