Vista previa de la oferta
Computational Quantum Scientist
Technology / Software Development
Responsibilities
Develop & apply computational models based on quantum mechanics (DFT, ab initio, post-Hartree-Fock, QM/MM, MD) to simulate and predict molecular behavior and active stability.
Predict active molecule stability using methods such as:
- DFT (HOMO-LUMO gap, formation energies)
- MD & ReaxFF for thermal degradation mechanisms
- TD-DFT for photodegradation pathways (UV-Vis, excited states)
Analyze reaction mechanisms — simulate reaction pathways, transition states, free energy profiles, and kinetics (HAT, ET-PT, SET, RAF mechanisms).
Calculate redox potentials & antioxidant activity via Gibbs free energy calculations and thermodynamic parameters.
Design in-silico experimental plans using computational tools (Gaussian, ORCA, Spartan, etc.) and validate predictions with wet-lab experiments alongside organic chemists and formulators.
Perform statistical analysis & visualization of molecular interactions, reaction pathways, and large datasets to generate actionable insights.
Collaborate cross-functionally with organic chemists, formulators, and AI/ML experts to integrate computational outputs into research workflows.
Requirements
Must-Have
- Ph.D. in Chemistry or Computational Chemistry, with strong foundations in physical chemistry
- Hands-on experience with quantum chemistry software: Gaussian, ORCA, NWChem, VASP, Psi4, or PySCF
- Programming skills: Python, C++, or Fortran
- Proven scientific communication (publications, conference presentations)
- Knowledge of quantum computing is a plus
Preferred Experience
- 1–2 years in computational chemistry solving chemical stability problems
- Background in organic chemistry
- Industry background: Academia (chemistry), Pharmaceutical, FMCG
Key Competencies
- Strong communication skills
- Ability to work in diverse, multi-talented team environments
- Problem-solving mindset for unstable active molecules
- Ability to deliver IP-driven, captive solutions