Postdoctoral Research Associate- Computational Chemist for Excited-State Modeling

Requisition Id 14890 

­­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 and photo-bases. 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
• Plan and conduct simulations and work with experimentalists to help interpret spectroscopic results and guide the design of new chelating agents.
• 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 or closely related field in physical chemistry or chemical physics completed within the last 5 years.
• Demonstrated expertise with static (e.g., TDDFT, EOM-CCSD, CASPT2) and dynamic (e.g., SHARC, AIMS) 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 simulations (e.g., OpenMolcas, Molpro, SHARC).
• 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 ne