Molecular Simulation SCIE

文章名称引用次数

• Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies19
• The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation(dagger)19
• Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach16
• 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