文章名称引用次数

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• B97-3c: A revised low-cost variant of the B97-D density functional method58
• Alchemical and structural distribution based representation for universal quantum machine learning52
• Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces49
• Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics40
• Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials38
• Implicit self-consistent electrolyte model in plane-wave density-functional theory36