Computational Chemistry Workshop

Topics and exercises

A modular program combining the theory of molecular simulation with practical calculations, visualization, analysis, and scientific interpretation.

Electronic structure

Exercises progress from molecular construction and method selection to properties, spectroscopy, reaction pathways, and thermochemistry.

Symmetry, geometry optimization, conformational analysis, frequencies, transition states, and reaction coordinates.

Hartree–Fock and density-functional methods, basis sets, charge analysis, orbital interpretation, and model validation.

IR, UV–visible, and NMR spectroscopy; thermochemistry; bond energies; isotope effects; and comparison with measurement.

Participants build, equilibrate, propagate, visualize, and analyze atomistic models while learning what a trajectory can—and cannot—establish.

Force fields, biomolecular preparation, protein and nucleic-acid models, solvation, equilibration, production, and trajectory analysis.

Scalable molecular dynamics, a deca-alanine example, continuation runs, configuration files, and VMD-based analysis.

High-performance molecular simulation for biomolecular, polymer, and materials applications.

Selected modules extend the basic workflow to coupled quantum/classical descriptions and current research problems.

Hybrid quantum-mechanical/molecular-mechanical models using Gaussian, NAMD, or related tools.

Electronic excitation, time-dependent methods, nonadiabatic effects, and connections to spectroscopy and photochemistry.

Job scripts, parallel execution, restart strategy, data management, convergence, validation, and reproducibility.

The exact sequence is adapted to the participants, available computing systems, and the scientific problems selected for a particular workshop.