Postdoctoral Research Associate in Computational Chemistry and Data Science

About the role

The Physics and Chemistry of Materials group and the Quantum and Condensed Matter Physics groups in the Theoretical Division at Los Alamos National Laboratory invite applications for an immediate postdoctoral opening in computational chemistry and data science. The successful candidate will work at the exciting intersection of computational chemistry, machine learning, and kinetic simulations to advance materials design and deepen mechanistic understanding of chemical processes. This opportunity offers the chance to join a vibrant, multidisciplinary research environment that brings together leading theoretical, computational, and experimental expertise to address fundamental scientific questions with real-world applications.

Responsibilities

• Conduct electronic-structure calculations and data science/machine learning research in collaboration with theoretical and experimental teams.
• Develop and implement algorithms for chemical kinetics and materials design using high-throughput frameworks and cheminformatics tools.
• Collaborate with a multidisciplinary team to advance the understanding of chemical processes and materials design.
• Write and publish scientific papers in peer-reviewed journals.

Requirements

• Ph.D. in theoretical/computational Chemistry, Physics, Physical Chemistry, or related area completed within the last 5 years or to be completed this summer/fall.
• Cleared to obtain and maintain a DOE Q clearance.
• Strong knowledge and demonstrated experience in electronic-structure calculations and/or data science/machine learning.
• Experience with chemical thermodynamics and kinetics calculations, or computational chemistry for materials design.
• Experience programming in high-level languages, particularly Python, and experience working in high-performance computing environments.
• Ability to work creatively and independently while learning from and collaborating with experts as part of a multidisciplinary team.
• Strong communication and writing skills, as demonstrated by publications, cover letter, and interview.

Qualifications

• In addition to the minimum requirements, the following qualifications are desired, and preference will be given to candidates satisfying (at least one) of them:
• Experience in chemical kinetics codes such as Cantera or RMG, or in running electronic structure calculations using Gaussian 16 code and/or VASP code.
• Experience in performing high-throughput calculations using high-throughput frameworks (e.g., pyiron, aflow, or pymatgen, etc) and/or using cheminformatics tools (e.g., RDKit).
• Experience in machine learning for materials discovery including the use of, e.g., Pytorch, Tensorflow, JAX, and machine learning packages for molecular systems (e.g., Chemprop).
• Experience with high-performance computing, GPU programming, parallel programming, and related paradigms.
• Willingness to work productively on multiple projects.

Benefits

• PPO or High Deductible medical insurance with the same large nationwide network
• Dental and vision insurance
• Free basic life and disability insurance
• Paid childbirth and parental leave
• Award-winning 401(k) (6% matching plus 3.5% annually)
• Learning opportunities and tuition assistance
• Flexible schedules and time off (PTO and holidays)
• Onsite gyms and wellness programs
• Extensive relocation packages (outside a 50 mile radius)

Pay

The starting salary range for this position is $105,000 to $140,000 per year, depending on experience and qualifications.

Schedule

The position is full-time and is expected to be 40 hours per week.