Postdoctoral Research Associate- modeling reaction chemistry in condensed phase systems

UT-Battelle; Oak Ridge (TN); On-site; USD 65,000 - 80,000; Full time

Job summary

UT-Battelle/ORNL seeks a Postdoctoral Research Associate to apply computational methods to reaction chemistry in condensed phase systems. The role focuses on developing AI/ML workflows and simulations compatible with leadership-class HPC facilities, and collaborating with experimentalists to interpret spectroscopic results.

The appointment is up to 24 months with potential extension, requiring a PhD in a related field completed within the last five years and strong communication skills.

Qualifications

• PhD in Computational Chemistry, Chemical Engineering or a closely related field completed within the last 5 years.
• Experience with classical and/or ab initio molecular dynamics simulations of liquids.
• Experience with advanced free energy methods (e.g., metadynamics, umbrella sampling).
• Experience with machine learning potentials and data-driven approaches in chemical dynamics.

Responsibilities

• Collaborate with a multidisciplinary team to advance understanding of molecular reaction chemistry in aqueous and organic media.
• Develop and evaluate statistical mechanical and AI/ML algorithms/workflows for leadership-class HPC facilities.
• Independently plan and conduct simulations and integrate with data-driven approaches; interpret spectroscopic results with experimentalists.
• Participate in project planning and cross-facility collaboration; report results in peer-reviewed journals.

Skills

Molecular dynamics

AI/ML workflows

HPC workflows

Spectroscopic maps/models

Education

PhD in Computational Chemistry or Chemical Engineering

Job description

Overview

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).

Major Duties/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.

Basic Qualifications

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

Preferred Qualifications

• 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.

Special Requirements

Applicants cannot have received their Ph.D. more than five years prior to the date of application and must complete all degree requirements before starting their appointment. The appointment length will be up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and availability of funding.

• For employment at Oak Ridge National Laboratory (ORNL), a Real ID compliant form of identification will be required. Additionally, ORNL is subject to Department of Energy (DOE) access restrictions. All employees must also be able to obtain and maintain a federal Personal Identity Verification (PIV) card as mandated by Homeland Security Presidential Directive 12 (HSPD-12) and Department of Energy (DOE) Order 473.1A, which requires a favorable post-employment background investigation.
• To obtain this credential, new employees must successfully complete and pass a Federal Tier 1 background check investigation. This investigation includes a declaration of illegal drug activities, including use, supply, possession, or manufacture within the last year. This includes marijuana and cannabis derivatives, which are still considered illegal under federal law, regardless of state laws.
• For foreign national candidates: If you have not resided in the U.S. for three consecutive years, you are not eligible for the PIV credential and instead will need to obtain a favorable Local Site Specific Only (LSSO) risk determination to maintain employment. Once you meet the three-year residency requirement, you will be required to obtain a PIV credential to maintain employment.

About ORNL

As a U.S. Department of Energy (DOE) Office of Science national laboratory, ORNL has an impressive 80-year legacy of addressing the nation’s most pressing challenges. Our team is made up of over 7,000 dedicated and innovative individuals! Our goal is to create an environment where a variety of perspectives and backgrounds are valued, ensuring ORNL is known as a top choice for employment. These principles are essential for supporting our broader mission to drive scientific breakthroughs and translate them into solutions for energy, environmental, and security challenges facing the nation.

ORNL offers competitive pay and benefits programs to attract and retain individuals who demonstrate exceptional work behaviors. The laboratory provides a range of employee benefits, including medical and retirement plans and flexible work hours, to support the well-being of you and your family. Employee amenities such as on-site fitness, banking, and cafeteria facilities are also available for added convenience.

Other benefits include the following:

• 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

This position will remain open for a minimum of 5 days after which it will close when a qualified candidate is identified and/or hired.

We accept Word (.doc, .docx), Adobe (unsecured .pdf), Rich Text Format (.rtf), and HTML (.htm, .html) up to 5MB in size. Resumes from third party vendors will not be accepted; these resumes will be deleted and the candidates submitted will not be considered for employment.

If you have trouble applying for a position, please email [e-mail].

ORNL is an equal opportunity employer. All qualified applicants, including individuals with disabilities and protected veterans, are encouraged to apply. UT-Battelle is an E-Verify employer.