RAP opportunity at National Institute of Standards and Technology NIST
Methods and Applications in Ab Initio Thermochemistry
Location
Material Measurement Laboratory, Chemical Sciences Division
| opportunity |
location |
|
| 50.64.61.B4792 |
Gaithersburg, MD |
NIST only participates in the February and August reviews.
Advisers
| name |
email |
phone |
|
| Karl K. Irikura |
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.
key words
Ab initio; Computational chemistry; Energetics; Quantum chemistry; Quantum Monte Carlo; Thermochemistry;
Eligibility
Citizenship:
Open to U.S. citizens
Level:
Open to Postdoctoral applicants
Stipend
| Base Stipend |
Travel Allotment |
Supplementation |
|
| $82,764.00 |
$3,000.00 |
|
|