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Opportunity at National Institute of Standards and Technology (NIST)

Methods and Applications in Ab Initio Thermochemistry

Location

Material Measurement Laboratory, Chemical Sciences Division

RO# Location
50.64.61.B4792 Gaithersburg, MD

Please note: This Agency only participates in the February and August reviews.

Advisers

Name E-mail Phone
Irikura, Karl K. karl.irikura@nist.gov 301.975.2510

Description

For predicting thermochemistry of small main-group molecules, quantum chemistry is sufficiently reliable that it can be used to settle experimental disagreements and to provide critical data that are not available experimentally. However, important challenges remain, such as transition-metal compounds and floppy or tautomerizing molecules. Determining the quantitative uncertainties associated with high-level predictions is also difficult; currently available wavefunction diagnostics are not yet reliable for this purpose and partition functions include uncontrolled approximations.

 

Keywords:
Ab initio; Computational chemistry; Energetics; Quantum chemistry; Quantum Monte Carlo; Thermochemistry;

Eligibility

Citizenship:  Open to U.S. citizens
Level:  Open to Postdoctoral applicants
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