Project Grant 1761990

Under a $529,170 award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (MPS) program (CFDA 47.049), Professor Robert Paton and his research team at Colorado State University (CSU) will develop new computational workflows to accelerate the discovery and optimization of highly selective catalysts. The project aims to advance mechanistic understanding and establish new quantitative descriptors for three key catalyst and ligand classes - hydrogen-bond donors,...

This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) provides $649,997 to a research team at Oregon State University (OSU) to develop computational models and tools that can efficiently elucidate the factors governing selectivity and reactivity in complex synthetic chemical transformations. The project aims to create mathematical models based on topological electron density descriptors derived from computed transition...

This Project Grant from the National Science Foundation's Division of Chemistry, under the Mathematical and Physical Sciences program (CFDA 47.049), provides $525,000 to Virginia Polytechnic Institute & State University for a research project titled "Exploiting Spin in Photo-Induced Chemistry: Fundamental Explorations of High-Spin and Low-Spin Transition Metals in Long-Lived Charge Separated States and Oxidative Catalysis." Professors Amanda Morris and Gordon Yee will explore the...

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 National Science Foundation (NSF) Division of Chemistry award provides $760,000 over 4 years to support an interdisciplinary research project led by Professors Colin Nuckolls and Xavier Roy of Columbia University. The project aims to explore the development of a new class of macromolecular materials that combine electronic and chiral properties, with the goal of understanding how chirality can be used to control spin-selective electron transport. This research will integrate advanced design...

This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program provides $400,000 to Drexel University to accelerate the development of new inorganic materials for emerging energy, optoelectronic, and biomedical applications. The research aims to bridge the gap between computational materials design and practical laboratory synthesis through a feedback loop of computational predictions and real-time characterization of material...

This $360,835 National Science Foundation project grant supports collaborative research between University of Missouri-Columbia and Carnegie Mellon University to develop a novel data-driven framework for the de novo generation of molecules with targeted physical and chemical properties. Led by Professors Jian Lin, Shih-Kang Chao of University of Missouri-Columbia and Olexandr Isayev of Carnegie Mellon University, the three-year award under the NSF's Mathematical and Physical Sciences program...

This $575,000 Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) supports a collaborative research project led by Professors Keary Engle of the Scripps Research Institute and Peng Liu of the University of Pittsburgh. The project focuses on developing new chemical reactions using earth-abundant nickel catalysts to efficiently synthesize valuable compounds, including medicinally relevant molecules, agrochemicals, and functional...

This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences Program (CFDA 47.049) provides $480,000 to establish a collaborative research effort focused on accelerating the discovery of lead-free perovskite nanomaterials. The project aims to integrate high-throughput experimentation, artificial intelligence, and distributed self-driving laboratories across multiple institutions to drastically shorten the timeline for discovering new semiconductor...

This three-year $484,620 Project Grant from the National Science Foundation's Division of Chemistry, under the Mathematical and Physical Sciences program (CFDA 47.049), supports the development of quantum chemical methods to study photon and electron driven processes at Temple University. Professor Spiridoula Matsika and her research group will develop efficient and accurate computational tools to describe chemical reactions and phenomena initiated by light or electrons, with a focus on...