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RAP opportunity at National Institute of Standards and Technology     NIST

Ab Initio Mass Spectrometry


Material Measurement Laboratory, Chemical Sciences Division

opportunity location
50.64.61.B8431 Gaithersburg, MD

NIST only participates in the February and August reviews.


name email phone
Karl K. Irikura 301.975.2510


Despite its major importance in chemical analysis, mass spectrometry still lacks theories that can provide computational predictions useful to the analyst. Mass spectrometry encompasses a variety of experimental techniques, requiring a variety of phenomena to be modeled. The cross-cutting phenomenon is unimolecular reaction kinetics; the branching among competing reactions is what determines relative peak intensities in a mass spectrum. A theoretical approach must include automatic discovery of reactions and their rates. Some tandem methods (CID, IRMPD) may be modeled as occurring on the ground electronic state. Electron ionization mass spectrometry (EIMS), arguably the most important technique in mass spectrometry, may require diabatic or non-adiabatic approaches. The energy deposition function must be modeled because it is critical to the relative dissociation rates. Finally, experimental spectra can only be simulated by modeling important instrumental biases, such as mass discrimination.


key words
Ab initio; Computational chemistry; Electron ionization; Mass spectrometry; Quantum chemistry; Reaction mechanism; Unimolecular kinetics;


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


Base Stipend Travel Allotment Supplementation
$82,764.00 $3,000.00
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