The National Science Foundation (NSF) Division of Chemistry awarded a $510,000 Project Grant under the Mathematical and Physical Sciences (CFDA 47.049) program to the University of Missouri System, doing business as Curators of the University of Missouri, to develop techniques for computing molecular properties using multicomponent methods that incorporate nuclear quantum effects. The award will enable the research team, led by Dr. Kurt Brorsen, to extend the applicability of multicomponent density functional theory (DFT) to calculate magnetic properties such as nuclear magnetic resonance shielding constants and hyperfine tensors. The project will also derive and implement a constrained multicomponent coupled-cluster (CC) method, including the first multicomponent CC analytic gradient, to enable computationally efficient geometry optimizations and semi-numerical Hessians. The researchers plan to use these new multicomponent methods to investigate actinide oxide compounds and astrochemically relevant molecules. All code generated from this project will be released under an Apache 2.0 license to allow other researchers to utilize the developed techniques. Additionally, the award will support a new educational program, Summer Chemistry Research at Mizzou (SCRAM), to provide high school students with research opportunities in computational chemistry.
Mod # | Description | Reason For Modification | Federal Obligation (Click to sort descending) | Date (Click to sort ascending) |
|---|---|---|---|---|
| Not listed | $510.0k | 4/18/24 |