Project Grant 2452595
- This three-year, $331,048 National Science Foundation Division of Chemistry Project Grant supports research at Brigham Young University to advance the theory and design of dinuclear catalytic reactions. Principal Investigator Daniel Ess will use computational methods and theoretical analysis to understand reaction mechanisms and selectivity facilitated by heterodinuclear and homodinuclear transition metal catalysts. Specific areas of focus include C-H bond functionalization, C-O bond...
- This $250,000 Project Grant award from the National Science Foundation (NSF) under the Mathematical and Physical Sciences (CFDA 47.049) program supports collaborative research to accelerate the discovery and design of dynamically evolving catalyst materials. The researchers will integrate advanced computer modeling, artificial intelligence, and machine learning with experimental methods to study how catalyst structures evolve during reactions, with the goal of developing more active, stable, and...
- The University of Utah received a $600,000 Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) to study new strategies for organometallic reaction development using data science tools and heteroleptic catalysts. Under this 3-year project, Professor Matthew Sigman's research group will investigate the reactivity, mechanism, and synthetic applications of heteroleptic metal complex catalysts that require two disparate ligand...
- Under a $529,170 award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (MPS) program (CFDA 47.049), Professor Robert Paton and his research team at Colorado State University (CSU) will develop new computational workflows to accelerate the discovery and optimization of highly selective catalysts. The project aims to advance mechanistic understanding and establish new quantitative descriptors for three key catalyst and ligand classes - hydrogen-bond donors,...
- The National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) awarded a $288,120 project grant to Professor Hibbitts of Purdue University and Professor Plaisance of Louisiana State University. The grant supports the development of a new computational model to study the effects of adlayer formation on the surfaces of heterogeneous catalysts. The researchers are creating an "implicit" model to more efficiently simulate how the presence of other adsorbed...
- This Project Grant award from the National Science Foundation (CFDA 47.049 - Mathematical and Physical Sciences) provides $643,347.00 to the University of Alabama-Tuscaloosa to develop computational tools that empower the design of efficient molecular catalysts. The key products and services to be delivered under this 5-year award include: Using high-performance computational screening to identify optimal catalyst structures, compositions, and kinetics to increase activity, selectivity, and...
- This National Science Foundation (NSF) Project Grant award, funded through the Mathematical and Physical Sciences program (CFDA 47.049), provides $424,350 to Duquesne University from September 1, 2023 to August 31, 2026. The project aims to design and discover energy-efficient, environmentally friendly, and cost-effective metal-free catalysts for the activation and conversion of small molecules, such as converting carbon dioxide to useful chemicals and fuels. The research approach combines...
- The National Science Foundation (NSF) awarded a $320,000 Project Grant under its Mathematical and Physical Sciences (CFDA 47.049) program to Tufts University. This 3-year collaborative research project, led by principal investigators at Tufts University and Tulane University, aims to explore a novel class of dual-atom alloy catalysts for efficient and selective chemical conversions. Through a combination of computational modeling using machine learning and density functional theory, as well as...
- This Project Grant award, provided by the National Science Foundation (NSF) through its Mathematical and Physical Sciences (CFDA 47.049) program, supports research at Brigham Young University to optimize the synthesis and composition of copper-based nanoparticle catalysts for converting carbon dioxide to methanol. The $467,047 award aims to (i) increase the catalytic activity of the copper-based nanoparticles by optimizing their interface and active sites, (ii) improve the stability of the...
- This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences Program (CFDA 47.049) is supporting Professor Dmitry Peryshkov at the University of South Carolina to develop metal-free reagents and catalysts for the functionalization of organic compounds. The $508,998 award, running from August 1, 2025 to July 31, 2028, will focus on designing ambiphilic phosphines decorated with boron cluster groups to mimic the behavior of transition metal catalysts....
This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) provides $487,125 to Brigham Young University (BYU) to use computational methods and machine learning/data science techniques to design, synthesize, and test new homogeneous retro-hydroformylation catalysts that selectively generate alpha-olefins. The project, led by Dr. Daniel Ess and Dr. David Michaelis, aims to develop fundamental catalysis understanding and translate new catalyst designs to the chemical industry. The work will also provide research training for undergraduate students, graduate students, and postdoctoral scholars at the interface of computational chemistry, machine learning, and experimental catalysis. The grant period runs from September 1, 2025, through August 31, 2028.
Mod # | Description | ReasonForModification | Federal Obligation | Date |
|---|---|---|---|---|
| Not listed | $487.1k | 8/27/25 |