Postdoctoral Research Associate - Computational Chemist

Requisition Id 15337 

 

Overview:

We are seeking a Postdoctoral Research Associate who will focus on applying computational methods in the areas of interfacial chemistry of rare-earth elements for energy and bio-inspired processes and molten salts chemistry for nuclear-reactor applications. This position resides in the Carbon and Composites Group in the Separations and Polymer Section, Chemical Sciences Division (CSD), Physical Sciences Directorate, at Oak Ridge National Laboratory (ORNL).

 

The postdoc will perform molecular dynamics simulations, statistical mechanics (e.g., rate theory) and electronic structure theory (e.g., density functional theory), and machine learning based computational studies of molecular and periodic systems. The postdoc will also work within a multidisciplinary multi-institutional team involving specialists in theory, spectroscopy, organic chemistry, and biochemistry.

 

Major Duties/Responsibilities:

• Work with a multidisciplined team of scientists to advance scientific understanding of structural, energetic, and dynamical aspects of ion coordination in the bulk and at the interface.
• Conduct molecular simulations to elucidate the thermodynamic and kinetic basis of enhanced binding and selectivity manifested in improved separations.
• Develop and evaluate statistical mechanical and machine learning tools for studying molten salts using the leadership-class high-performance computing facilities available at ORNL and other DOE facilities.
• Independently plan and conduct simulations and work with experimentalists to help interpret spectroscopic results and help design new experiments.
• Participate in project planning and execution.
• 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 theoretical or computational chemistry, physical chemistry, chemical physics, 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 polarizable force fields or machine learning potentials (iv) modeling of the solid and aqueous interfaces.
• Research proposal or concept writing experience.
• Programming experience for workflow development and scientific computing.
• Excellent record of productive and creative research as demonstrated by publications in peer-reviewed journals.
• Previous national laboratory experience.
• 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.

 

Postdocs:

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.

 

Letters of Recommendation:

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

 

Instructions to upload documents to your candidate profile:

• Login to your account via jobs.ornl.gov