Project Grant 2245371
- The National Science Foundation (NSF) awarded a $249,950 Project Grant under the Mathematical and Physical Sciences (CFDA 47.049) program to Professor William C. Pfalzgraff and Chatham University. The funding supports the development of computational methods to accelerate the calculation of molecular properties from computer simulations, which are essential tools in modern chemistry. The project aims to create formally exact generalized master equation (GME) approaches that can efficiently...
- This $150,000 Project Grant from the National Science Foundation's Mathematical and Physical Sciences program (CFDA 47.049) supports theoretical studies of intermolecular forces being conducted by Professor Krzysztof Szalewicz of the University of Delaware from August 1, 2022 to July 31, 2023. Under this award, Szalewicz and his research group are developing and applying symmetry-adapted perturbation theory based on density-functional theory (SAPT(DFT)) to compute intermolecular forces with high...
- The National Science Foundation Division of Chemistry awarded the University of Wisconsin-Madison $650,000 under the Mathematical and Physical Sciences program (CFDA 47.049) to develop methods for accurately and efficiently incorporating nuclear quantum effects into ab initio molecular dynamics simulations. Principal Investigator Dr. Yang Yang and his research group will continue developing Constrained Nuclear-Electronic Orbital Density Functional Theory and its integration with molecular...
- 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...
- The National Science Foundation (NSF), through its Mathematical and Physical Sciences (CFDA 47.049) program, awarded a $301,463 project grant to the University of Missouri System's Missouri University of Science & Technology. The grant supports computational chemistry research conducted by Professor Greg Tschumper's group to study non-covalent molecular interactions and their applications for organic semiconductor devices. The project will employ high-accuracy quantum mechanics-based methods...
- 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 (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 Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) provides $625,685 to the University of Wisconsin-Madison to conduct research on "Chemical Pressure Scaffolding of Emergent Behavior in Intermetallic Phases." The research aims to develop principles that connect the properties of materials to the patterns formed by the forces between their atoms, and guidelines for harnessing these forces to discover new...
- The National Science Foundation awarded a $482,500 Project Grant to the University of Massachusetts Amherst under the Mathematical and Physical Sciences program (CFDA 47.049) to support research exploring chemically functionalized polymers for nanoscale structures and interfaces from November 1, 2022 to October 31, 2025. Professor Todd Emrick and his team will work to advance fundamental aspects of polymeric and sustainable chemistry by discovering unique combinations of polymers and...
- The National Science Foundation (NSF) Division of Materials Research awarded a $346,461 project grant to North Carolina State University (NC State) under the Mathematical and Physical Sciences program (CFDA 47.049). The grant supports research and education aimed at advancing simulation and computational approaches for studying the atomic and electronic structures of materials. Key focus areas include: Expanding the ability of quantum Monte Carlo (QMC) many-body wave function methods to describe...
Under this $440,500 National Science Foundation Division of Chemistry Project Grant awarded on March 1, 2023 with a completion date of February 28, 2026, Professor Feng Wang of the University of Arkansas at Fayetteville and his research group are developing the Adaptive Force Matching method and related computational techniques. The Adaptive Force Matching method maps quantum mechanical potential energy surfaces to simpler molecular mechanics expressions, extending the time and length scales of electronic structure calculations. This will enable predictive simulations of ensemble properties and slow dynamics. Further development will incorporate improved parameter regularization and treatment of polarization. The funded work will apply these methods to predict solubilities of molecular liquids, study minerological processes under cryogenic conditions, and compute properties of microporous crystals. The Mathematical and Physical Sciences program aims to strengthen the nation's scientific enterprise through increased fundamental knowledge and understanding of major problems.
Mod # | Description | ReasonForModification | Federal Obligation | Date |
|---|---|---|---|---|
| Not listed | $440.5k | 2/1/23 |