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Dayhoff Labs

Theoretical/Computational Chemist (Full Time)

We are seeking a talented and motivated theoretical chemist with expertise in organic chemistry, inorganic catalysis, quantum chemistry, molecular dynamics, and reaction networks to join our dynamic research team. The successful candidate will have the opportunity to work on cutting-edge research projects and contribute to the development of innovative solutions for complex chemical problems.


  • Conduct research using state-of-the-art computational methods and techniques.

  • Collaborate with experimental chemists to provide insights into chemical reactions and mechanisms.

  • Develop and implement new theoretical and computational methods to investigate complex chemical systems.

  • Analyze and interpret large datasets generated from computational simulations.

  • Contribute to the preparation of research articles, reports, and presentations.


Minimum Qualifications

  • Ph.D. in theoretical chemistry, computational chemistry, or a related field.

  • Expertise in organic chemistry, inorganic catalysis, quantum chemistry, molecular dynamics, and reaction networks.

  • Proficiency in using computational chemistry software packages (e.g., Gaussian, VASP, NWChem, LAMMPS, etc.).

  • Strong programming skills in Python, with experience in chemistry packages (e.g. RDKit).

  • Excellent communication skills and the ability to work effectively in a multidisciplinary team environment.


Preferred Qualifications

  • Experience with machine learning techniques and their application in chemistry, such as molecular property prediction, reaction prediction, and catalyst optimization.

  • A strong track record of research accomplishments, as evidenced by publications in high-impact journals and conference presentations.

  • Ability to work both independently and as part of a multidisciplinary team.


If you are a talented and ambitious individual with a passion for pushing the frontiers of theoretical chemistry, we encourage you to apply. We offer a stimulating research environment, competitive compensation, and opportunities for professional growth.

To apply, please submit your resume and a cover letter outlining your experience and suitability for the role to

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