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Date: Wed Jun 29 13:30:28 2022
Subject: 22.06.29 Postdoctoral Research Associate - Computational Chemist

We are seeking a Postdoctoral Research Associate who will focus on 
applying computational methods to design new chelating agents optimized 
for use in chemical separations. This position resides in the Chemical 
Separations Group of the Chemical Sciences Division, Physical Sciences 
Directorate (PSD) at Oak Ridge National Laboratory (ORNL). In this role, 
you will perform computational studies aimed at better understanding 
of ligand binding in solution and at interfaces. Computational methods 
will primarily involve density functional theory calculations for 
molecular and periodic systems and molecular dynamics simulations using 
classical, ab initio, and machine-learning potentials. You will also work 
within a multidisciplinary multi-institutional team involving specialists 
in theory, spectroscopy, organic synthesis, and surface characterization.


Major Duties/Responsibilities: 

Work with a diverse team of scientists seeking to advance scientific 
understanding of structural and energetic aspects of molecular recognition 
in bulk and at interfaces

Conduct molecular simulations to elucidate the thermodynamic and 
structural basis of enhanced binding and selectivity manifested in 
improved separations

Independently 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 

Maintain strong dedication to the implementation and perpetuation of

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

Experience with static Density Functional Theory (DFT) calculations 
(e.g., Vienna Ab inito Simulation Package (VASP), Gaussian) and classical 
molecular dynamics (MD) simulations or MD simulations based on DFT theory 
(e.g., Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), 
VASP, CP2K Open Source Molecular Dynamics)

Preferred Qualifications:

Experience or knowledge in some of the following areas: (i) training 
of machine-learning-based atomistic potentials; (iI) classical and/or 
ab initio molecular dynamics simulations of liquids and solids; 
(iii) advanced free energy simulation methods (e.g., constrained MD, 
Umbrella sampling); (iv) development of force fields (v) modeling of 
the solid and aqueous interfaces; (vi) theoretical spectroscopy

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

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.


Three letters of reference are required and can be uploaded to your 
profile or emailed directly to  Please include 
the title of the position in the subject line.


Please provide a list of publications when applying for this position. 
Three letters of reference are required and can be emailed directly 
to  Please include the title of the position in 
the subject line.


Moving can be overwhelming and expensive. UT-Battelle offers a generous 
relocation package to ease the transition process. Domestic and 
international relocation assistance is available for certain positions. 
If invited to interview, be sure to ask your Recruiter (Talent Acquisition 
Partner) for details.

For more information about our benefits, working here, and living here, 
visit the About tab at

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.
Apply at the link below:
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Modified: Wed Jun 29 17:30:28 2022 GMT
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