Computational Chemistry Lab
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Computational Chemistry – Molecular Modeling Online
Computational chemistry uses mathematical models to predict molecular structure, energy, and reactivity without wet-lab synthesis. This simulation introduces molecular mechanics and semi-empirical quantum methods, letting you optimize geometries, explore potential energy surfaces, and visualize molecular orbitals — bridging theory to real software outputs like those from Gaussian or ORCA.
What you can do in this simulation
- Build small molecules and run geometry optimization to find the lowest-energy conformation
- Explore a potential energy surface by scanning a bond length or dihedral angle
- Visualize HOMO and LUMO molecular orbitals and relate them to chemical reactivity
- Compare computed bond lengths and angles with experimental reference data
- Observe how basis set choice affects the accuracy of calculated molecular properties
Concepts covered
potential energy surface · geometry optimization · molecular orbitals HOMO/LUMO · molecular mechanics · basis set · semi-empirical methods
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