QM/MM study of the effect of local environment on dissociative adsorption in BaY zeolites

INIS

• adsorption 100%
• atoms 75%
• environment 75%
• zeolites 75%
• bays 50%
• oxygen 50%
• barium 50%
• aluminum 50%
• acidity 50%
• nitromethane 50%
• molecules 25%
• reduction 25%
• configuration 25%
• electrostatics 25%
• acetic acid 25%

Chemistry

• Zeolite 75%
• Dissociative Adsorption 75%
• Environment 75%
• Nitromethane 50%
• Oxygen Atom 50%
• Barium 50%
• Acidity 50%
• Reduction 25%
• Quantum Chemical Calculations 25%
• DFT-B3LYP Calculation 25%
• Aluminum Atom 25%
• Procedure 25%
• Molecule 25%
• Configuration 25%
• Adsorption 25%
• Force Field 25%
• Aluminum 25%
• Basis Set 25%
• Acetic Acid 25%

Medicine and Dentistry

• Zeolite 75%
• Oxygen 50%
• Aluminum 50%
• Barium 50%
• Nitromethane 50%
• Acetic Acid 25%
• Base 25%