Electronic structure
Method and basis-set selection, optimization, frequencies, reaction paths, spectroscopy, energetics, and interpretation.
Education and scientific practice
Computational Chemistry Workshop
Electronic-structure calculations, molecular dynamics simulations, and the scientific judgment required to connect numerical results with chemical experiment.
Understanding the science behind the calculation
Computational chemistry has become indispensable across organic, inorganic, organometallic, biological, and materials chemistry. The central challenge is not simply obtaining attractive molecular pictures or numerical output; it is understanding the theory, approximations, validation, and chemical reasoning that make a calculation scientifically meaningful.
The workshop combines concise explanations with practical exercises in molecular structure, bonding, energetics, spectroscopy, reactivity, conformational behavior, trajectory analysis, and high-performance computing. Throughout, calculation is treated as a partner to experiment.
Molecular dynamics
Model construction, force fields, solvation, equilibration, production, visualization, and trajectory analysis.
Scientific computing
Linux, remote access, parallel execution, file management, restart strategy, validation, and reproducibility.
Next workshop date: To be determined. The materials remain available for independent study and can be adapted for future offerings.