Computational Chemist
Tasks
- Collaborate with experimental modeler and infrastructure teams
- Collaborate with software vendor providers
- Communicate modeling limitations
- Design chemistry and materials for screening and optimization
- Featurize molecules and chemistries for machine learning
- Fine tune machine learning interatomic potentials
- Hypothesize and test mechanisms
- Present technical materials concisely
- Provide inputs for process feature and reactor models
- Recommend atomic scale structure and processing changes
- Scope and assess required model level
- Scope materials and chemistry discovery tools
- Validate and correlate results with real world data
- Validate machine learning interatomic potentials
Perks/Benefits
- N/A
Skills/Tech-stack
C# | ChemProp | Density Functional Theory | First principles | Fortran | GNN | Interatomic potentials | LLM | Linux | Machine Learning | Machine Learning Interatomic Potentials | Molecular Dynamics | MongoDB | Monte Carlo | PyTorch | Python | RDKit | SMILES | SQL | Scikit-learn
Education
N/A
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