Molecular modeling of hydrotalcite structure intercalated with transition metal oxide anions: CrO42- and VO43-

Physics & Astronomy

• anions 82%
• COMPASS (programming language) 29%
• density functional theory 16%
• diffusion coefficient 17%
• electrostatics 16%
• energy 6%
• hydration 46%
• hydrogen 13%
• hydroxides 100%
• interactions 8%
• interlayers 40%
• metal oxides 84%
• metals 11%
• moisture content 23%
• molecular dynamics 15%
• molecules 11%
• simulation 25%
• transition metals 73%
• water 12%

Chemistry

• Anion 51%
• Compound Mobility 16%
• Density Functional Theory 13%
• Energy 10%
• Hydrogen 11%
• Metal 9%
• Molecular Dynamics 16%
• Molecular Modeling 79%
• Molecule 7%
• Self-Diffusion Coefficient 27%
• Simulation 41%