Postdoctoral Research Associate - Computational Chemist

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

Benefits offered by this job

Relocation assistance

Health benefits

Education assistance

Retirement plan

Job summary

Oak Ridge National Laboratory seeks a Postdoctoral Research Associate to apply computational methods to stimulus-responsive separations and energy-related processes. You will model photochemical excited states and perform dynamics using ab initio methods, collaborating with theory, spectroscopy, synthesis, and materials teams.

The ideal candidate has a PhD in theoretical/computational chemistry and strong experience with excited-state calculations and workflow automation.

Qualifications

• For the Basic Qualifications, a PhD in theoretical or computational chemistry or closely related field is required.
• Expertise with static (TDDFT, EOM-CCSD, CASPT2) and dynamic (SHARC, AIMS, excited-state QM/MM) excited-state calculations is needed.

Responsibilities

• Perform ab initio excited-state calculations to elucidate factors governing light-driven binding, release, and selectivity.
• Conduct excited-state dynamics simulations to connect to nonlinear spectroscopic measurements.
• Plan and conduct simulations independently and collaborate with experimentalists.
• Present and publish research results in peer-reviewed journals in a timely manner.
• Align research with ORNL values of Impact, Integrity, Teamwork, Safety and Service.

Skills

Photophysical processes

Electronic spectroscopy

Nonadiabatic dynamics

Workflow automation

HPC simulations

Excellent communication

Education

PhD in theoretical or computational chemistry

Tools

OpenMolcas

Molpro

Orca

SHARC

Job description

Overview

We are seeking a Postdoctoral Research Associate who will focus on applying computational methods in the areas of stimulus responsive separations and energy related processes. This position resides in the Chemical Separations Group in the Separations and Polymer Section, Chemical Sciences Division, Physical Sciences Directorate, at Oak Ridge National Laboratory (ORNL). In this role, you will perform computational studies aimed at better understanding of photochemically driven processes to control ligand binding and release, and pH modulation using photoacids or photobases. The work will focus on modeling of adiabatic and nonadiabatic photochemical processes to capture excited states dynamics using an array of ab initio molecular dynamics methods for excited states. You will also work within a multidisciplinary multi-institutional team involving specialists in theory, nonlinear electronic spectroscopy, organic synthesis, and materials characterization.

Major Duties/Responsibilities

• Work with a diverse team of scientists seeking to advance scientific understanding of structural and energetic aspects of ions binding and separation.
• Conduct ab initio excited-state calculations to elucidate the thermodynamic, kinetic, and structural factors governing light-driven binding, release, and selectivity in stimulus-responsive separations.
• Perform excited-state dynamics simulations to investigate photoinduced processes and connect them to timescales obtained from nonlinear electronic spectroscopic measurements.
• Independently plan and conduct simulations and work with experimentalists to help interpret spectroscopic results and guide the design of new chelating agents.
• Present and report research results and publish scientific results in peer-reviewed journals in a timely manner.
• 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 Ph. D. in theoretical or computational chemistry or closely related field in physical chemistry or chemical physics completed within the last five years.
• Demonstrated expertise with static (e.g., TDDFT, EOM-CCSD, CASPT2) and dynamic (e.g., SHARC, AIMS, excited-state QM/MM) excited-state calculations for modeling photophysical and photochemical processes.

Preferred Qualifications

• Background in photophysical processes, photochemistry, and electronic spectroscopy
• Experience using and integrating quantum chemistry software packages into workflows for excited-state calculations (e.g., OpenMolcas, Molpro, Orca, SHARC).
• Application of machine learning methods for ground and electronic excited states.
• Ability to model the dynamics of molecules in their excited electronic states, including nonadiabatic processes and surface hopping techniques.
• Programming experience in workflow automation and scientific computing.
• Experience running large-scale excited-state simulations on HPC platforms.
• Excellent record of productive and creative research as demonstrated by publications in peer-reviewed journals .
• 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.
• This position requires the ability to obtain and maintain an HSPD-12 PIV badge.

Security & Background Requirements

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.

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.