Project Grant 2618387
- 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 Division of Chemistry awarded $700,000 to the University of California, Merced on July 15, 2026, under the Mathematical and Physical Sciences program (CFDA 47.049) to support Henrik R. Larsson's research into computational methods for quantum molecular dynamics. Larsson's research group will develop tree tensor network state methods for high-dimensional molecular quantum dynamics and spectroscopy. The work creates new approaches for representing 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 Division of Chemistry awarded the University of California, Los Angeles $600,001 on February 15, 2026, under the Mathematical and Physical Sciences program (CFDA 47.049) to conduct experimental and theoretical investigations of organic reaction rates and mechanisms. Professor Kendall N. Houk and his team will use quantum mechanics and molecular dynamics computer calculations to understand factors controlling chemical reactivity, explore detailed reaction...
- The National Science Foundation Division of Chemistry awarded The Research Foundation For The State University Of New York $600,000 on August 1, 2026, for theoretical research on molecular dynamics initiated by strong laser fields under the Mathematical and Physical Sciences program (CFDA 47.049). Professor Benjamin G. Levine's group at Stony Brook University will develop theoretical and computational methods to simulate quantum mechanical motions of molecules on ultrafast timescales following...
- This $650,000 federal Project Grant awarded by the National Science Foundation (NSF) Division of Chemistry supports the research of Dr. Raphael Florentino Ribeiro of Emory University. The award, effective December 1, 2023 through November 30, 2028, aims to develop new theoretical approaches and computational methods for investigating chemical phenomena in microenvironments that confine light and interact strongly with matter. The research will computationally explore strategies to achieve...
- The National Science Foundation Division of Chemistry awarded Colorado State University $600,000 on August 1, 2026, under the Mathematical and Physical Sciences program to support physics-informed artificial intelligence and machine learning frameworks for chemical design. Dr. Seonah Kim and her research group at Colorado State University's Department of Chemistry will develop interpretable, mechanism-aware graph neural network architectures that embed physical laws, reaction mechanisms, and...
- The National Science Foundation Division of Chemistry awarded the University of California, San Diego $800,000 on May 1, 2026, under the CAREER program (Assistance Listing 47.049, Mathematical and Physical Sciences) to support fundamental research on single-molecule chemical reactivity. Professor Shaowei Li and his research team will combine scanning tunneling microscopy with vibrational spectroscopy to observe and manipulate the motion of atoms in individual molecules with sub-molecular...
- The National Science Foundation Division of Chemistry awarded New York University $802,604 on April 1, 2026, under the Chemical Theory, Models and Computational Methods Program (Assistance Listing 47.049, Mathematical and Physical Sciences) to develop hardware-specific quantum algorithms for path integral-based quantum molecular simulation. The research team, led by Mark Tuckerman and Norah Hoffmann at NYU and Nandini Ananth at Cornell University, will create quantum computing algorithms capable...
- The National Science Foundation Directorate for Mathematical and Physical Sciences awarded $507,829 to the Board of Regents of Nevada System of Higher Education, operating as University of Nevada, Reno, on August 1, 2026, under the Mathematical and Physical Sciences program (CFDA 47.049) to develop computational methods and machine learning tools for analyzing energy flow in molecules. Dr. David Leitner and his research group will create machine learning tools to analyze large computational...
The National Science Foundation Division of Chemistry awarded $600,000 to the University of California, Berkeley on August 1, 2026, under the Mathematical and Physical Sciences program (CFDA 47.049) to develop computational methods for predicting molecular behavior under far-from-equilibrium conditions. David Limmer and his research group will create a theoretical and computational framework combining nonequilibrium statistical mechanics with artificial intelligence and machine learning techniques to study molecular systems driven far from equilibrium, where traditional equilibrium-based methods fail. The research will advance two complementary methodological approaches: variational path sampling, which combines flow matching methods for learning high-dimensional many-body forces to estimate rates of rare events in driven molecular systems such as acid dissociation under strong electric fields and force-induced bond rupture under shear; and nonequilibrium instanton methods, which leverage field-theoretic descriptions of nonequilibrium steady states to predict transition rates between competing stable dynamical states. The work will enable scientists to predict how molecules react, reorganize, and transform under conditions where energy is continuously supplied or strong external forces are applied. Limmer will also increase access to modern theoretical chemistry through educational resources and training opportunities, contributing to NSF's priority area of AI-enabled scientific discovery. The award period runs from August 1, 2026, through July 31, 2029, with work performed at Berkeley, California.
Mod # | Description | ReasonForModification | Federal Obligation | Date |
|---|---|---|---|---|
| Not listed | $600.0k | 7/24/26 |