Ab initio dynamics in catalysis

Chemistry

• Carbon Dioxide 100%
• Solvation 83%
• Thermal Expansion 83%
• Density Functional Theory 33%
• Adsorption Energy 33%
• Electrooxidation 33%
• Electrocatalysis 33%
• Lactic Acid 33%
• Molecular Dynamics 33%
• Energetics 16%
• Phonon 16%
• Calculation Method 16%
• Weathering 16%
• Catalyst Design 16%
• Electrochemistry 16%
• Surface Acidity 16%
• Metal Interface 16%
• Field Effect 16%
• Carbon Dioxide Reduction 16%
• Molecular Dynamics Study 16%
• Desorption 16%
• Carbon Neutrality 16%
• Transition Metals 16%
• Surface Water 16%

Material Science

• Catalysis 100%
• Carbon Dioxide 100%
• Thermal Expansion 71%
• Solvation 71%
• Electrocatalysis 28%
• Electro-Oxidation 28%
• Metal Surface 14%
• Ab Initio Method 14%
• Mechanical Strength 14%
• Oxidation Reaction 14%
• Desorption 14%
• Transition Metal 14%
• Metal Interface 14%
• Feedstock 14%

Keyphrases

• Expansion Strain 60%
• Thermal Dipole 20%
• Biomass Upcycling 20%
• Theoretical Descriptors 20%