NREL's Materials and Computational Sciences
Center has an immediate opening for a full-
time per Postdoctoral Researcher to calculate
the electronic structure of [FeS] clusters, and
to create an electron transfer model among
multiple such clusters in an enzymatic
context. The National Renewable Energy
Laboratory (NREL) located at the foothills of
the Rocky Mountains in Golden, Colorado is
the nation’s primary laboratory for research,
development and deployment of renewable
energy and energy efficiency technologies.
The initial appointment is for one year, with
possible renewal for up to three years.
Job Duties
The successful candidate will perform
independent and team research on electronic
structure of protein-bound [FeS] clusters,
including [2Fe2S] and [4Fe4S] clusters,
relevant to electron transfer in the [FeFe]
hydrogenase enzyme. This will involve gas-
phase and QM/MM calculation using high-
performance software, such as the NWChem
program package, and calculations of
electronic coupling between clusters and
electron transfer rates under assumed model
chemistries. The candidate will be part of a
multidisciplinary project involving
computational scientists and experimental
biochemists, and should be comfortable
communicating their research to expert,
scientific non-expert, and non-scientific
audiences. Research progress will be
reported through written reports for
publication in peer-reviewed journals, and
presentations at in-house seminars and
international meetings. In addition,
assistance with grant proposal development
and application of quantum chemical
methods on high-performance machines to
scientific areas in renewable energy is
expected.
Required Education and Experience
Must be a recent Ph.D. graduate with in the last
three years.
Additional Basic Required Knowledge, Skills and Abilities
A recent Ph.D. degree (less than 3 years)
involving intensive quantum and/or
computational chemistry, molecular
simulation, or allied research activities.
Experience with electronic structure
software, QM/MM calculations, density
functional theory of degenerate open-shell
systems, electron transfer theory, and
working in multi-user high-performance
computing environments with large
simulations. Effective overall communication
skills and a mastery of English-language
technical composition are essential.
Preferred Qualifications
Familiarity with broken-symmetry single-
reference approaches to [FeS] electronic
structure, multiple quantum chemical
packages for static and dynamic simulations,
and sufficient programming expertise to
implement analysis or simulation
methodologies either separately or within
existing program packages.
