Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid

Chemistry

• Molecular Mechanic 100%
• Density Functional Theory 100%
• Molecular Crystal 100%
• Molecular Property 100%
• Quantum Theory 100%
• Lennard-Jones Potential 50%
• Ruthenium 50%
• Crystal Structure 50%
• NMR Spectroscopy 50%
• Transition Metal 50%
• Quantum Chemical Calculations 50%
• Catechol 50%
• Vanadium 50%

Physics

• Density Functional Theory 100%
• Molecular Property 100%
• Electrostatics 100%
• Field Theory (Physics) 100%
• Quantum Theory 100%
• Transition Metal 50%
• Crystal Structure 50%
• Nuclear Magnetic Resonance 50%
• Lennard-Jones Potential 50%

Chemical Engineering

• Molecular Mechanics 100%
• Transition Metal 50%