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Date: Wed Sep 14 17:11:29 2016
Subject: 16.09.14 Postdoctoral Research Associate - Computational Chemist, ORNL, TN

Postdoctoral Research Associate - Computational Chemist NB50587638

The Chemical Separations Group in the Chemical Sciences Division at Oak Ridge National Laboratory seeks a Postdoctoral Research Associate to assist in predictive modeling of hydrolytic stability of organic cations in strongly alkaline solutions. Computational methods will primarily involve wave-function and density-functional electronic structure theory techniques for predicting formation energies and reaction barriers for chemical transformations in the presence of implicit/explicit solvent. The postdoctoral researcher will work within a multidisciplinary, multi-institutional team involving specialists in theory, thermodynamics, spectroscopy, organic and polymer synthesis, and materials characterization.

How to Apply: To be considered for this position, job seekers must complete an online application at

Major Duties/Responsibilities:

  • Work with a diverse team of scientists seeking to facilitate the design of stable organic cations, capable of withstanding very harsh environments of high hydroxide ion concentration under elevated temperatures.
  • Perform transition state theory calculations to provide a detailed mechanistic understanding of the relevant reaction pathways of degradation of organic cations in the presence of hydroxide.
  • Independently plan and conduct simulations and work with experimentalists to guide the design of new organic cations and receptors.
  • Present research results and publish scientific results in progress reports and peer-reviewed journals in a timely manner.
  • Participate in project planning and execution.
  • Work with staff to develop new proposals.
  • Ensure compliance with environment, safety, health and quality program requirements.
  • Maintain strong commitment to the implementation and perpetuation of values and ethics.

Basic Qualifications:

  • A Ph. D. in theoretical or computational chemistry or closely related field in physical chemistry completed within the last 5 years.

Preferred Qualifications:

  • Application of the quantum chemistry methods to model the thermodynamics and kinetics (reaction barriers) of chemical transformations in the liquid phase.
  • Experience or knowledge in some of the following areas: (i) homogeneous catalysis; (ii) classical MD, QM/MM or ab initio molecular dynamics simulations of liquids and reactions in liquids using advanced methods (e.g., constrained MD, Metadynamics); and (iii) programming skills for Linux systems.
  • Knowledge to carry out transition state calculations, demonstrated by scientific publications.
  • Excellent written and oral communication skills to enable effective interaction with technical peers, program managers, and sponsors.
  • An excellent record of productive and creative research demonstrated by publications in peer-reviewed journals.
  • Be self-motivated, be able to work independently, and be safety conscious.
  • Have the ability to work collaboratively in a team environment and interact effectively with a broad range of colleagues.

Additional Information:

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.

Please provide a list of publications when applying for this position. Three letters of reference are required and can be uploaded to your profile or emailed directly to PSDrecruit{=} . Please include the title of the position in the subject line.

How to Apply: To be considered for this position, job seekers must complete an online application at

ORNL is an equal opportunity employer. All qualified applicants, including individuals with disabilities and protected veterans, are encouraged to apply.

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Modified: Wed Sep 14 21:11:29 2016 GMT
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