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High-Throughput Exploration of Ti-V-Nb-Mo Carbide MXenes Using Neural Network Potentials and Their Evaluation as Catalysts for Hydrogen Evolution Reaction.
ACS Appl Mater Interfaces. 2025 Jan 8;17(1):1127-1138. doi: 10.1021/acsami.4c16965. Epub 2024 Dec 28.
ACS Appl Mater Interfaces. 2025.
PMID: 39731567
Systematic Identification of Atom-Centered Symmetry Functions for the Development of Neural Network Potentials.
Mudassir MW, Goverapet Srinivasan S, Mynam M, Rai B.
Mudassir MW, et al.
J Phys Chem A. 2022 Nov 10;126(44):8337-8347. doi: 10.1021/acs.jpca.2c04508. Epub 2022 Oct 27.
J Phys Chem A. 2022.
PMID: 36300823
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