Molecular Modeling & Simulation - Nano Mahidol - Mahidol University
Molecular Modeling & Simulation - Nano Mahidol - Mahidol University
Molecular Modeling & Simulation - Nano Mahidol - Mahidol University
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Atomistic Model• Quantum Mechanics Model- Use the First Principles (know only atomic number andcoordinates)- Include the presence of electrons• <strong>Molecular</strong> Mechanics Model- Use valency and bonding concepts (molecule made of ballsand springs)- Neglect electronsQuantum Mechanics<strong>Molecular</strong> <strong>Modeling</strong>Electronic Structure MethodsQuantum pioneers- nuclei and electrons are mixed up- bonding is only interpretation- require no empirical parametersMolecule is just “electronin a box” problem.
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