STEM / applied
Computational chemistry · Undergraduate · Chemistry
Topics
Software and workflows
- Gaussian, ORCA, or Psi4 for quantum calculations
- GaussView/ChemCraft for building and visualizing structures
- VMD and PyMOL for biomolecular visualization
- GROMACS, AMBER, or NAMD for molecular dynamics
- Python scripting: RDKit, ASE, cclib
- Cluster computing and job submission
- Input file preparation and convergence troubleshooting
- Parsing output files for energies, geometries, frequencies
- Computational lab notebooks and version control
- Ethics of computational research and data sharing
Applied computational chemistry
- Drug design: lead optimization and ADMET prediction
- Catalyst design with DFT
- Battery electrolyte screening
- Polymer property prediction
- Atmospheric chemistry reaction rate calculations
- Materials defect energetics
- Spectral assignment assistance for experimentalists
- Patent and intellectual property in silico methods
- Industry workflows in pharmaceutical and materials R&D
- Career paths in computational chemistry and cheminformatics
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$60.00 · 60 min · Undergraduate · Online ($60/hr)
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