This National Science Foundation project grant of $550,461 will fund research at the University of California, Davis from July 2022 to June 2025 under the Mathematical and Physical Sciences program (CFDA 47.049). Professor Tantillo of the UC Davis Department of Chemistry will use computational chemistry methods to advance the fundamental understanding of reaction mechanisms and reactivity principles in organic chemistry. Specifically, the research will construct new mechanistic models to explain...
The National Science Foundation (NSF) Division of Chemistry awarded a 5-year, $129,874 Project Grant to Professor Ka Un Lao at Virginia Commonwealth University (VCU) under the Mathematical and Physical Sciences (CFDA 47.049) federal grant program. The grant supports the development of a next-generation theoretical framework that integrates advanced quantum chemistry techniques with mathematical tools from differential geometry. This innovative framework aims to enable stable and accurate...
This $550,000 National Science Foundation project grant supports research into the role of non-covalent interactions in the excited state dynamics of heterocyclic compounds. Funded under the NSF's Mathematical and Physical Sciences program (CFDA 47.049), Professor de Vries at the University of California, Santa Barbara will experimentally study how such compounds respond to ultraviolet radiation using gas phase spectroscopy. Computational chemists will model the results to compare quantum...
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) awarded a $331,854 Project Grant under the Mathematical and Physical Sciences (CFDA 47.049) federal grant program to the University of California, Los Angeles (UCLA). The grant, effective April 1, 2025 through April 30, 2026, will support a computational and experimental research project led by Dr. Osvaldo Gutierrez of the UCLA Department of Chemistry. The project aims to design and develop asymmetric iron-catalyzed multicomponent cross-coupling reactions...
This $180,537 Project Grant was awarded by the National Science Foundation's (NSF) Division of Chemistry under the Mathematical and Physical Sciences (CFDA 47.049) federal grant program. The award supports research led by Dr. Chenchen Song at the University of California, Davis to develop new theoretical methods for simulating photoreactions in biological environments. Specifically, the project aims to create multi-scale quantum mechanical/molecular mechanics (QM/MM) approaches that can...
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 $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...
This National Science Foundation Project Grant of $418,678 awarded on August 15, 2022 will support the development of computational tools to model complex chemical reactions through dimensionality reduction and machine learning techniques. Under the federal Mathematical and Physical Sciences program (CFDA 47.049), Dmitrij Rappoport of the University of California, Irvine will create low-dimensional representations of potential energy surfaces using nonlinear dimensionality reduction and...
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...