NRC Research and Fellowship Programs
Fellowships Office
Policy and Global Affairs

Participating Agencies

  sign in | print

RAP opportunity at National Institute of Standards and Technology     NIST

Methods and Applications in Ab Initio Thermochemistry


Material Measurement Laboratory, Chemical Sciences Division

opportunity location
50.64.61.B4792 Gaithersburg, MD

NIST only participates in the February and August reviews.


name email phone
Karl K. Irikura 301.975.2510


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.


key words
Ab initio; Computational chemistry; Energetics; Quantum chemistry; Quantum Monte Carlo; Thermochemistry;


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


Base Stipend Travel Allotment Supplementation
$82,764.00 $3,000.00
Copyright © 2024. National Academy of Sciences. All rights reserved.Terms of Use and Privacy Policy