Computational Scientist - R&D Associate Job at Oak Ridge National Laboratory, Oak Ridge, TN

  • Oak Ridge National Laboratory
  • Oak Ridge, TN

Job Description

Requisition Id 13260 



We are seeking a Computational Scientist who will focus on multi-scale modeling of reactivity and transport phenomena in complex systems for energy solutions. Expertise in statistical mechanics methods, quantum chemistry, machine learning and coding are necessary. This position resides in the Chemical Transformations Section, Chemical Sciences Division, Physical Sciences Directorate, at Oak Ridge National Laboratory (ORNL).


As part of our team, you will work with researchers in the areas of catalysis, reactive separations and energy-related processes, utilizing and developing advanced computational methodologies to study both fundamental and applied problems. Experience in developing machine learning and graph theory algorithms to extend the computational length and time scales is highly desirable.


As a U.S. Department of Energy (DOE) Office of Science national laboratory, ORNL has an extraordinary 80-year history of solving the nation’s biggest problems. We have a dedicated and creative staff of over 6,000 people! Our vision for diversity, equity, inclusion, and accessibility (DEIA) is to cultivate an environment and practices that foster diversity in ideas and in the people across the organization, as well as to ensure ORNL is recognized as a workplace of choice. These elements are critical for enabling the execution of ORNL’s broader mission to accelerate scientific discoveries and their translation into energy, environment, and security solutions for the nation.


Major Duties/Responsibilities:

  • Work with multi-disciplinary teams on fundamental and applied programs.

  • Lead development of AI-based software for accelerating molecular simulations and construct, sort and analyze large datasets tailored to domain application.

  • Lead manuscript and proposal development.

  • Mentor post-docs/visiting students.

  • Deliver ORNL’s mission by aligning behaviors, priorities, and interactions with our core values of Impact, Integrity, Teamwork, Safety, and Service. Promote diversity, equity, inclusion, and accessibility by fostering a respectful workplace – in how we treat one another, work together, and measure success.


Basic Qualifications:

  • A PhD degree in computational/theoretical chemistry and/or physics, chemical engineering, materials, or a related field.

  • A minimum of 3 years of experience in computational studies using advanced statistical mechanics methods and machine learning.

  • Experience in proposal development and manuscript preparation.


Preferred Qualifications:

  • 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:

Please submit three letters of reference when applying to this position. You may upload these directly to your application or have them sent to with the position title and number referenced in the subject line.


Instructions to upload documents to your candidate profile:

  • Login to your account via

  • View Profile

  • Under the My Documents section, select Add a Document


Benefits at ORNL:

ORNL offers competitive pay and benefits programs to attract and retain talented people. The laboratory offers many employee benefits, including medical and retirement plans and flexible work hours, to help you and your family live happy and healthy. Employee amenities such as on-site fitness, banking, and cafeteria facilities are also provided for 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, and Employee Discounts.


If you have difficulty using the online application system or need an accommodation to apply due to a disability, please email: .


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

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.

Job Tags

Holiday work, Relocation package, Flexible hours,

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