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Explores the Spectrochemical Series for metals and ligands, Crystal Field Splitting, Jahn-Teller distortion, and bonding interactions in coordination compounds.
Explores QM/MM simulations using the Blue Moon ensemble theory, focusing on error analysis, ionic mass rescaling, stability comparison, and temperature control.
Covers the basics of Density Functional Theory, challenges in DFT, and improvements in functional approximations and corrections for accurate calculations.
Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.
