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Computational Framework Combining Quantum Mechanics, Molecular Dynamics, and Deep Neural Networks to Evaluate the Intrinsic Properties of Materials.
J Phys Chem A. 2023 Aug 10;127(31):6603-6613. doi: 10.1021/acs.jpca.3c02887. Epub 2023 Jul 27.
J Phys Chem A. 2023.
PMID: 37497552
Multiscale Investigation of the Diffusion Mechanism within the Solid-Electrolyte Interface Layer: Coupling Quantum Mechanics, Molecular Dynamics, and Macroscale Mathematical Modeling.
Lanjan A, Moradi Z, Srinivasan S.
Lanjan A, et al.
ACS Appl Mater Interfaces. 2021 Sep 8;13(35):42220-42229. doi: 10.1021/acsami.1c12322. Epub 2021 Aug 26.
ACS Appl Mater Interfaces. 2021.
PMID: 34436850
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