Project Grant 2435218
- Under this $653,043 Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049), Professor Ka Un Lao of Virginia Commonwealth University (VCU) will develop a next-generation theoretical framework for accurate, efficient, and stable quantum chemistry simulations. This framework will address longstanding computational challenges in modeling complex transition-metal-containing systems, which are crucial for advancing clean energy...
- This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program, CFDA 47.049, supports theoretical and computational research and education to enhance the accuracy and efficiency of first-principles quantum mechanical simulations for studying the electronic structure of materials. The $220,991 award aims to develop innovative machine learning-based approximations to the exact functional within density functional theory, which is critical for...
- 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...
- The University of Chicago was awarded a $550,000 Project Grant from the National Science Foundation (NSF) Division of Chemistry under the Mathematical and Physical Sciences program (CFDA 47.049) to support research using multiconfiguration pair-density functional theory for spectroscopy and photochemistry from August 1, 2021 through July 31, 2024. As part of the NSF's mission to promote progress in the mathematical and physical sciences, this award will fund the development and application of...
- The National Science Foundation Division of Chemistry awarded a $387,874 Project Grant to the University of Chicago to develop new theoretical and computational tools for efficiently estimating long-time molecular thermodynamics and kinetics. Under the Mathematical and Physical Sciences (CFDA 47.049) federal grant program, Andrew Ferguson of the University of Chicago will establish novel simulation approaches enabled by machine learning and new mathematical theorems to simulate biomolecules...
- This Project Grant award from the National Science Foundation (CFDA 47.049 - Mathematical and Physical Sciences) provides $529,999 in funding to Purdue University from June 15, 2023 to May 31, 2026. The award supports the development of advanced theories and methods for computer simulation of electronic structure of molecules and materials, with the goal of enabling highly accurate prediction of properties and interpretation of experiments for these systems. The key products and services to be...
- This $449,999 federal Project Grant awarded by the National Science Foundation (NSF) Division of Chemistry under the Mathematical and Physical Sciences (CFDA 47.049) program supports research led by Professor George Schatz of Northwestern University. The project is developing new theory and computational methods to characterize the interaction of classical and quantum light with molecules, with applications in photon-based quantum computing and secure communications technologies. Key...
- This $333,850 Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) aims to elucidate the structures and dynamics of plasmonic catalysts used for sustainable chemical manufacturing. Principal Investigator Jain from the University of Illinois at Urbana-Champaign and collaborators at Humboldt University and Helmholtz-Zentrum in Berlin will utilize advanced in-situ electron microscopy and spectroscopy techniques to study the...
- This Project Grant award from the National Science Foundation's Mathematical and Physical Sciences program (CFDA 47.049) provides $339,290 to the Regents of the University of Minnesota to discover new ternary chalcogenide semiconductor materials. The project aims to leverage alternative entropy sources to enable the synthesis of these materials, which have been computationally predicted to exhibit compelling optical and electronic properties for applications in solar cells, energy-efficient...
- The University of Colorado Boulder was awarded a $700,000 Project Grant from the National Science Foundation's (NSF) Mathematical and Physical Sciences Federal Grant Program (CFDA 47.049) on April 1, 2025. The grant will support Dr. Andrés Montoya-Castillo and his team in developing accurate and efficient theories to predict and control light-induced currents and reactivity in materials that can convert sunlight into electricity and chemical fuels. The project aims to address the fundamental...
This Project Grant award from the National Science Foundation's Mathematical and Physical Sciences program (CFDA 47.049) provides $800,000 to researchers Laura Gagliardi of the University of Chicago and Donald G. Truhlar of the University of Minnesota to develop advanced electronic structure theories for studying strongly correlated systems relevant to energy generation and sustainability. The primary objective is to enhance the understanding of catalysis, photochemistry, spectroscopy, materials science, and atmospheric chemistry through the development of the Multiconfiguration Nonclassical-Energy Functional Theory (MC-NEFT) method. This work aims to deliver unprecedented accuracy and applicability for quantum chemical modeling, enabling quantitative predictions of new chemical behaviors in these critical research areas. The awardees will also continue enhancing open-source computational codes and providing extensive documentation to make these advanced methods freely available to the broader scientific community. This award will support students and postdoctoral researchers, fostering their career development through exposure to a diverse set of ideas and research experiences.
Mod # | Description | ReasonForModification | Federal Obligation | Date |
|---|---|---|---|---|
| Not listed | $800.0k | 7/16/25 |