文章名稱引用次數

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• MolMod - an open access database of force fields for molecular simulations of fluids16
• Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage14
• Molecular-level insights into furfural hydrogenation intermediates over single-atomic Cu catalysts on magnesia and silica nanoclusters13
• iRASPA: GPU-accelerated visualization software for materials scientists11
• Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials11
• On the convergence of multi-scale free energy simulations10
• Non-equilibrium molecular dynamics study on radial thermal conductivity and thermal rectification of graphene8