Molecular Simulation高引用文章

• Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

  引用次数：19

• The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation(dagger)

  引用次数：19

• Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach

  引用次数：16

• MolMod - an open access database of force fields for molecular simulations of fluids

  引用次数：16

• Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage

  引用次数：14

• Molecular-level insights into furfural hydrogenation intermediates over single-atomic Cu catalysts on magnesia and silica nanoclusters

  引用次数：13

• iRASPA: GPU-accelerated visualization software for materials scientists

  引用次数：11

• Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials

  引用次数：11

• On the convergence of multi-scale free energy simulations

  引用次数：10

• Non-equilibrium molecular dynamics study on radial thermal conductivity and thermal rectification of graphene

  引用次数：8