Cation siting and dynamical properties of zeolite offretite from first-principles molecular dynamics

Engineering & Materials Science

• Positive ions 100%
• Zeolites 96%
• Molecular dynamics 90%
• Vibrational spectra 31%
• Density functional theory 29%
• Binding sites 28%
• Experiments 21%
• Electrostatics 21%
• Stretching 21%
• Molecules 19%
• X rays 18%

Chemical Compounds

• Zeolite 60%
• Molecular Dynamics 59%
• Monoatomic Monocation 47%
• Cation 46%
• Electrostatic Potential 41%
• Vibrational Spectrum 38%
• Counterion 36%
• Simulation 25%
• Density Functional Theory 24%
• X-Ray 24%
• Energy 18%
• Molecule 13%

Physics & Astronomy

• zeolites 91%
• cations 67%
• molecular dynamics 57%
• rings 27%
• vibrational spectra 22%
• selectivity 19%
• density functional theory 15%
• electrostatics 15%
• gradients 13%
• molecules 10%
• approximation 10%
• x rays 9%
• interactions 7%
• simulation 7%
• energy 5%