Computational Chemistry Expert

Opportunity Overview

Handshake is looking for experienced chemists to support AI research through flexible, part-time contract work. This is not a traditional job — you'll draw on your hands-on experience in computational, physical, or theoretical chemistry to evaluate AI-generated content and provide feedback that helps AI reason like a practicing chemist.

This is an ongoing, project-based opportunity you can take on alongside your current role.

What You'll Do

• Use your domain expertise to create expert-level computational chemistry problems and scenarios grounded in real simulation, modeling, and reaction workflows
• Review and evaluate AI-generated responses for technical accuracy, reproducibility, and alignment with how the work is actually done
• Provide structured written feedback to help improve AI model performance
• Complete tasks at your own pace with no set schedule or minimum hour requirement

Qualifications

Ideal candidates meet all three of the following:

• Industry/research experience — first-author publications or a track record of running production-scale simulation/DFT workflows
• Degree — PhD in Computational, Physical, or Theoretical Chemistry. An MS paired with pharma or materials industry experience also qualifies
• Sub-domain depth — demonstrated expertise in one of the following areas:
  • Quantum chemistry (Gaussian, ORCA, Psi4, VASP)
  • Molecular dynamics (GROMACS, LAMMPS)
  • Cheminformatics (RDKit) and reaction/thermodynamic modeling

Candidates who meet at least 2 of the 3 qualifications above are also encouraged to apply.

Additional qualifications (not required, but strengthen your application)

• Proficiency across multiple quantum chemistry, MD, and cheminformatics platforms
• Experience running production simulation or DFT pipelines in a pharma, materials, or energy research setting

Required for all applicants

• Must have US work authorization
• Strong written communication and attention to detail
• Ability to explain complex chemistry concepts clearly
• Ability to work independently in a remote, asynchronous environment