Project Grant 2532916
- The National Science Foundation (NSF) Division of Chemistry awarded a $530,000 Project Grant to the University of California, Berkeley under the Mathematical and Physical Sciences program (CFDA 47.049) to develop new computer simulation models for studying light-driven chemical processes. The three-year grant, effective September 1, 2023, will enable the Neuscamman research group to create advanced tools for accurately simulating the movement of electrons and molecules in response to light...
- 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...
- This $618,912 five-year federal Project Grant awarded by the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program supports Harvey Mudd College's development of a hybrid adaptive particle-field simulation method to efficiently model large molecules in solution. The new simulation technique aims to greatly reduce the computational cost of all-atom simulations for systems like polymers and protein assemblies, providing a more accessible tool for chemists...
- The National Science Foundation (NSF) Division of Chemistry awarded a $334,000 Project Grant under the Mathematical and Physical Sciences program (CFDA 47.049) to the University of South Carolina (USC) to develop theoretical and computational methods incorporating quantum mechanics for studying the properties and behaviors of molecular systems and nanomaterials. The project, led by Professor Sophya Garashchuk, aims to gain a fundamental understanding of chemical reactivity, charge and energy...
- The National Science Foundation (NSF) Division of Chemistry awarded a $539,999 Project Grant to the University of Houston under the Mathematical and Physical Sciences program (CFDA 47.049) to carry out computational quantum chemistry research. The purpose of the research is to explore, test, and validate molecular-level design principles for functional carbon-rich materials, such as light-responsive polymers, nanotubes, and organic electronics. The expected outcomes include the development of...
- This $447,000 Project Grant from the National Science Foundation's Division of Chemistry, under the Mathematical and Physical Sciences program (CFDA 47.049), will support research at Haverford College from December 2022 through February 2026. The research team, led by Dr. Louise Charkoudian, will investigate type II polyketide biosynthetic enzyme assemblies across bacterial species to leverage their capabilities for sustainable chemical production. Undergraduate students will gain research...
- The National Science Foundation (NSF) Chemical Theory, Models and Computational Methods Program awarded a $575,329 Project Grant to The Pennsylvania State University (Penn State) to develop improved methods for coarse-grained (CG) models of polymers and peptides. The goal is to enhance the accuracy and transferability of CG models, enabling more efficient computational studies of biological processes and improved polymeric materials. Key efforts include investigating optimal CG...
- This $537,800 Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program supports Professor Jochen Autschbach of the University at Buffalo, State University of New York, in developing and applying quantum theoretical methods and computer simulations to investigate the three-dimensional arrangement of atoms, chemical bonding, and molecular dynamics, and their impact on nuclear magnetic resonance (NMR) parameters and natural optical...
- 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...
- The National Science Foundation's Division of Chemistry has awarded a $696,868 Project Grant to Princeton University's Professor Joseph Subotnik to develop new computational methods for modeling the flow of energy between electrons, nuclei, and spin in molecular and material systems. This research under the Mathematical and Physical Sciences program (CFDA 47.049) aims to improve understanding of efficient energy conversion processes in nature, such as photosynthesis, by accounting for spin...
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 calculate correlation functions and transport properties for a variety of complex condensed-phase systems relevant to drug design, advanced materials, and energy production. This work will also establish comprehensive pathways for training undergraduate students in theoretical chemistry research through early exposure, integrated programming and mathematics training, multi-level mentoring, and open-source code development. The project period runs from Sep 15, 2025 to Aug 31, 2027.
Mod # | Description | ReasonForModification | Federal Obligation | Date |
|---|---|---|---|---|
| Not listed | $250.0k | 9/4/25 |