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Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches.
Prajay Patel
Joseph Chung
Max Aksel Bowman
Inga Ulusoy
Angela K. Wilson
Published in:
J. Comput. Chem. (2024)
Keyphrases
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database
desirable properties
information retrieval
machine learning algorithms
energy consumption
energy minimization
smooth surfaces
dynamic behavior