Postdoctoral Research Associate- modeling reaction chemistry in condensed phase systems

Oak Ridge National Laboratory • Oak Ridge, TN

32d • Onsite

About The Position

We are seeking a Postdoctoral Research Associate who will focus on applying computational methods in the areas of reaction chemistry in condensed phase systems. This position resides in the Chemical Dynamics Group in the Chemical Transformation Section, Chemical Sciences Division (CSD), Physical Sciences Directorate, at Oak Ridge National Laboratory (ORNL). The postdoc will perform enhanced sampling molecular dynamics simulations using neural network potentials and deploy statistical mechanics (e.g., rare-event theory), Markov-state models for molecular kinetics, electronic structure theory (e.g., density functional theory), spectroscopic mapping/modeling, and AI/ML to investigate molecular reactivity in liquid media. The postdoc will work within a multidisciplinary multi-institutional team involving specialists in theory, spectroscopy, and organic chemistry.

Requirements

• A PhD in Computational Chemistry, Chemical Engineering or a closely related field completed within the last 5 years.

Nice To Haves

• Experience or knowledge in some of the following areas: (i) classical and/or ab initio molecular dynamics simulations of liquids; (ii) advanced free energy simulation methods (e.g., meta dynamics, umbrella sampling); (iii) development and/or application of machine learning potentials (iv) modeling of molecular reaction, (v) Markov-state models for kinetics, and (vi) experience in coding and HPC workflows.
• Knowledge of or experience in Bayesian uncertainty quantification, generative diffusion models with a general familiarity with stochastic non-equilibrium statistical mechanics.
• Experience in developing spectroscopic maps/models required for computing vibrational and NMR spectra.
• Excellent written and oral communication skills.
• Motivated self-starter with the ability to work independently and to participate creatively in collaborative teams across the laboratory.
• Ability to function well in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt to ever changing needs.

Responsibilities

• Work with a multidisciplined team of scientists to advance scientific understanding of structural, thermodynamic, and dynamical aspects of molecular reaction chemistry in aqueous and organic media.
• Develop and evaluate statistical mechanical and AI/ML algorithms/workflows compatible with the leadership-class high-performance computing facilities available at ORNL and other DOE facilities.
• Independently plan and conduct simulations while routinely adapting them to integrate with novel data-driven approaches in chemical dynamics and work with experimentalists to help interpret spectroscopic results and help design new experiments.
• Participate in project planning and execution in a cross-facility collaborative environment
• Present and report research results and publish scientific results in peer-reviewed journals in a timely manner.
• Ensure compliance with environment, safety, health, and quality program requirements
• Deliver ORNL’s mission by aligning behaviors, priorities, and interactions with our core values of Impact, Integrity, Teamwork, Safety, and Service. Promote equal opportunity by fostering a respectful workplace – in how we treat one another, work together, and measure success.

Benefits

• Prescription Drug Plan
• Dental Plan
• Vision Plan
• 401(k) Retirement Plan
• Contributory Pension Plan
• Life Insurance
• Disability Benefits
• Generous 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
• medical and retirement plans
• flexible work hours
• on-site fitness
• banking
• cafeteria facilities

What This Job Offers

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