Quantum Chemistry, Electronic Structure Specialist

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🗽 New York – Remote

🗽 New York – Remote

💵 $60 - $90 / hour

⏳ Contract/Temporary

🟡 Mid-level

🟠 Senior

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24-MAG

WebsiteLinkedInAll Job Openings

2 - 10 employees

🤝 B2B

💼 Consulting

B2B • Consulting

24-MAG is a commercial strategy and execution firm that helps B2B organizations design and implement systems, workflows, and operating rhythms for sales, client management, and cross-functional projects. They focus on transforming scattered processes into aligned, measurable, and scalable commercial functions—covering pipeline structure, account management frameworks, and operational discipline for teams seeking efficient, intentional growth.

📋 Description

• Develop challenging computational problems involving quantum chemistry and electronic structure analysis • Create tasks using Hartree-Fock, DFT, TDDFT, CASSCF, post-HF, and related computational methods • Design scenarios requiring interpretation of orbital behaviour, electronic states, energies, wavefunction characteristics, excited states, and electronic transitions • Develop PySCF or comparable quantum chemistry software problem setups • Write Python code supporting calculations, validation logic, and benchmark workflows • Create reproducible simulation environments for electronic structure calculations • Diagnose numerical, convergence, and implementation issues • Design original graduate-level benchmark problems based on realistic computational chemistry workflows • Test problem designs against advanced AI systems and calibrate technical difficulty • Develop oracle functions, solution validators, and reference calculations • Confirm problems are technically rigorous, reproducible, and well defined • Design research-level computational chemistry scenarios and evaluate trade-offs among computational cost, numerical stability, and methodological accuracy • Produce reference solutions demonstrating expert-level scientific reasoning

🎯 Requirements

• Graduate-level expertise in Computational Chemistry, Quantum Chemistry, Chemical Physics, Theoretical Chemistry, or a closely related STEM discipline • MS, PhD, or equivalent substantial research experience • Strong hands-on experience with electronic structure calculations and quantum chemistry software • Proven proficiency with PySCF or comparable scientific computing platforms • Experience using Hartree-Fock, DFT, TDDFT, CASSCF, post-HF, or related methods in research or professional work • Strong Python programming skills • Deep understanding of method selection, electronic structure diagnostics, excited-state analysis, and computational artefacts • Ability to interpret difficult or ambiguous computational results • Comfortable working in Linux, terminal environments, and remote compute sandboxes • Experience demonstrated through research publications, open-source contributions, or professional computational work • Familiarity with benchmark design, scientific education, examination development, or problem-set creation is advantageous • Experience with computational reproducibility or containerised environments is highly valued • Minimum availability of approximately 15–20 hours per week • Work must be completed without using confidential or proprietary information belonging to any employer, client, institution, laboratory, or other third party • H1-B and STEM OPT support is unavailable for this engagement

🏖️ Benefits

• Flexible scheduling based on project requirements • Remote work • Projects may be extended, shortened, or concluded based on project needs and performance