Postdoctoral Research Associate - Computational Chemistry

Oak Ridge National Laboratory • Oak Ridge, TN

1d

About The Position

The Postdoctoral Research Associate will develop and apply machine learning interatomic potentials (MLIPs) and free-energy methods to ion separations, interfacial science, and energy-related processes. The position is in the Chemical Separations Group, Separations and Polymer Section, Chemical Sciences Division, Physical Sciences Directorate, at Oak Ridge National Laboratory (ORNL). The work includes developing or fine-tuning MLIPs using ab initio calculations and performing molecular dynamics simulations to investigate the thermodynamics of ion complexation in bulk and transfer across liquid–liquid interfaces. The associate will collaborate with a multidisciplinary, multi-institutional team with expertise in theory, spectroscopy, organic synthesis, and separations.

The associate will independently plan and conduct simulations, collaborate with experimentalists to interpret results and inform the design of chelating agents, and communicate research through presentations, reports, and timely peer-reviewed publications. The appointment is for up to 24 months, with potential extension subject to performance and funding availability. Applicants must have completed their PhD within the five years before applying and must finish all degree requirements before starting. Employment requires appropriate identification and successful completion of applicable federal background and credentialing requirements.

Requirements

• PhD in theoretical or computational chemistry, or a closely related field in physical chemistry or chemical physics, completed within the five years before the application date; all degree requirements must be completed before the appointment starts.
• Experience with density functional theory (DFT), such as VASP, Gaussian, or Orca, and/or molecular dynamics simulations using ab initio and machine learning potentials, such as LAMMPS, OpenMM, CP2K, or Psi4.
• Experience employing advanced statistical mechanics methods for simulations of materials, such as thermodynamic integration.
• Submit three letters of reference with the application or by email as instructed.
• Meet ORNL identification, access, and background investigation requirements; employees must be able to obtain and maintain a federal PIV credential or, where applicable, receive a favorable LSSO risk determination.

Nice To Haves

• Experience with MACE or related equivariant MLIPs, foundation models, transfer learning, fine-tuning, or active learning.
• Background in molecular simulations of ions in liquids, including treatment of long-range electrostatics and polarization.
• Demonstrated ability to compute free energies using thermodynamic integration, free-energy perturbation, MBAR, umbrella sampling, or related approaches.
• Proficiency in applying electronic structure methods and running parallel calculations on high-performance computing systems.
• Familiarity with electronic structure methods for excited states.
• Strong record of productive and creative research demonstrated through peer-reviewed publications.
• Excellent written and oral communication skills.
• Self-motivation and ability to work independently and creatively in collaborative teams across the laboratory.
• Ability to work in a fast-paced research environment, prioritize multiple tasks and deadlines, and adapt to changing needs.

Responsibilities

• Work with a diverse team to advance understanding of structural and energetic aspects of ion binding and separation.
• Develop, fine-tune, validate, and deploy MLIPs, including MACE or related architectures and foundation models, for ions and ligands in single- and two-phase separation systems.
• Conduct molecular dynamics simulations with MLIPs using LAMMPS, OpenMM, or comparable software to investigate the thermodynamic and structural basis of binding and selectivity in separations.
• Calculate ion solvation, ligand binding, and complexation free energies using thermodynamic integration and related methods; quantify uncertainty and assess convergence.
• Investigate ion transport and proton transfer at liquid interfaces, including how interfacial structure and solvent organization affect reaction and transfer free energies.
• Plan and conduct simulations independently, collaborate with experimentalists to interpret results, and help guide the design of new chelating agents.
• Present and report research results and publish them in peer-reviewed journals in a timely manner.
• Align behaviors, priorities, and interactions with ORNL’s core values of Impact, Integrity, Teamwork, Safety, and Service, and foster a respectful workplace and equal opportunity.

Benefits

• Medical and retirement plans
• Flexible work hours
• On-site fitness, banking, and cafeteria facilities
• Prescription Drug Plan
• Dental Plan
• Vision Plan
• 401(k) Retirement Plan
• Contributory Pension Plan
• Life Insurance
• Disability Benefits
• Vacation and Holidays
• Parental Leave
• Legal Insurance with Identity Theft Protection
• Employee Assistance Plan
• Flexible Spending Accounts
• Health Savings Accounts
• Wellness Programs
• Educational Assistance
• Relocation Assistance
• Employee Discounts
• Competitive pay

What This Job Offers

• Job Type: Full-time
• Career Level: Entry Level
• Education Level: Ph.D. or professional degree