Novel computational chemistry approaches for studying physico-chemical properties of zeolite materials

Physics

• Molecular Dynamics 100%
• Computational Chemistry 30%
• Model 20%
• Calculation 20%
• Colour 20%
• Quantum Chemistry 20%
• Simulation 10%
• Gradients 10%
• Diffusivity 10%
• Density Functional Theory 10%
• Utilization 10%
• Approximation 10%
• Impact 10%
• Binding 10%
• Monte Carlo 10%
• First-Principles 10%
• Scale Model 10%

Chemistry

• Zeolite 60%
• Physico-Chemical Property 30%
• Color 20%
• Statistical Ensemble 20%
• Periodic Boundary Condition 20%
• Simulation 10%
• Bioinorganic Synthesis 10%
• Time 10%
• Density Functional Theory 10%
• Chemical Potential 10%
• Application 10%
• Catalytic Reaction Mechanism 10%
• Diffusion 10%
• Permeation 10%
• Computer Simulation 10%
• Adsorption 10%