Computational Quantum Scientist

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