Project Grant R44GM121162

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...

Professor Weitao Yang of Duke University will receive $150,000 from the National Science Foundation Division of Chemistry under the Mathematical and Physical Sciences program (CFDA 47.049) to develop density functional theory methods for accurate prediction of energy, charge distributions, and optical spectroscopy for large complex systems. Yang and his research group will focus on eliminating delocalization error using localized orbital scaling corrections, exploring how excited state...

The National Science Foundation awarded a $501,728 project grant under the Mathematical and Physical Sciences program (CFDA 47.049) to Emory University for the period of June 1, 2023 through May 31, 2026. Under this award, Francesco Evangelista of Emory University and his research team will develop computational methods and open-source computer codes to model core-excited states of molecules experiencing significant electron correlation effects. This will allow them to simulate...

This three-year, $395,000 National Science Foundation Division of Materials Research Project Grant supports theoretical and computational research aimed at rationally designing novel hydrogen-rich superconductors. The principal investigator will use quantum mechanical calculations and first-principles modeling techniques to computationally predict crystal structures of hydrides that could be synthesized under pressure and study their electronic properties and superconducting potential. A focus...

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 $570,000 award from the National Science Foundation (NSF) Division of Chemistry's Chemical Theory, Models and Computational Methods program supports the development of theories and computational methods for describing the transfer of energy and charge in chemical processes. The principal investigator, Sharon Hammes-Schiffer of Princeton University, will focus on advancing the understanding of photoinduced proton-coupled electron transfer (PCET) and proton-coupled energy transfer (PCENT)...

This $750,000 Project Grant from the National Science Foundation Division of Chemistry, under the Mathematical and Physical Sciences program (CFDA 47.049), will support the development of accurate and efficient free energy simulation software within the widely-used AMBER molecular modeling framework. The grant recipient, Rutgers, The State University, will enhance AMBER to enable the routine application of free energy methods using quantum mechanics, machine learning, reactive and classical...

This Project Grant award, funded by the National Science Foundation (NSF) Division of Chemistry under the Mathematical and Physical Sciences program (CFDA 47.049), aims to develop a software framework that will make it easier to implement advanced quantum chemistry methods on emerging hardware. The $300,000 award, granted to the University of Georgia Research Foundation, Inc., will involve a collaborative team of experts in quantum chemistry and computer science from Georgia Tech, the University...

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...

This $314,583 project grant awarded by the National Science Foundation's (NSF) Chemical Theory, Models and Computational Methods program within the Division of Chemistry supports the research of Professor Sharon Hammes-Schiffer at Yale University. The project aims to develop computational methods that accurately describe the coupling between electrons and protons in chemical processes relevant to biological systems and renewable energy applications. Key objectives include incorporating nuclear...