Project Grant FA95502410096

This collaborative research project, funded by the National Science Foundation (NSF) Division of Chemistry under the Mathematical and Physical Sciences program (CFDA 47.049), supports the development of computational modeling tools to advance catalytic chemistry research. Led by Professor Hibbitts at Purdue University and Professor Plaisance at Louisiana State University, the project creates an implicit adlayer model using density functional theory to study chemical reactions on catalyst...

The National Science Foundation Division of Chemistry awarded the University of Wisconsin-Madison $650,000 under the Mathematical and Physical Sciences program (CFDA 47.049) to develop methods for accurately and efficiently incorporating nuclear quantum effects into ab initio molecular dynamics simulations. Principal Investigator Dr. Yang Yang and his research group will continue developing Constrained Nuclear-Electronic Orbital Density Functional Theory and its integration with molecular...

This three-year, $450,000 Project Grant from the National Science Foundation's Division of Chemistry and Mathematical and Physical Sciences program will support the development of new computational methods for simulating complex molecular and materials systems. Professor Nicholas Jackson of the University of Illinois, Urbana-Champaign will establish a paradigm for scalable quantum chemical predictions using electronic structure models that operate on coarse-grained molecular representations....

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 $600,000 three-year Project Grant from the National Science Foundation's Division of Chemistry and Mathematical and Physical Sciences program will fund research into the diffusion of water confined in patterned hydrophilic-hydrophobic nanopores within metal-organic frameworks. Professors Laura Gagliardi of the University of Chicago and Omar Yaghi of the University of California, Berkeley will lead teams performing quantum mechanical calculations and nuclear magnetic resonance...

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 Project Grant award from the National Science Foundation (CFDA 47.049 - Mathematical and Physical Sciences) provides $643,347.00 to the University of Alabama-Tuscaloosa to develop computational tools that empower the design of efficient molecular catalysts. The key products and services to be delivered under this 5-year award include: Using high-performance computational screening to identify optimal catalyst structures, compositions, and kinetics to increase activity, selectivity, and...

This $431,454 Project Grant award from the National Science Foundation's (NSF) Division of Chemistry was provided to The Johns Hopkins University and the University of Massachusetts, Lowell to study the design of catalytic materials for electrochemical synthesis of organonitrogen compounds. The overarching goal is to develop a fundamental understanding of electrochemical carbon-nitrogen coupling using metal-organic frameworks called boron imidazolate frameworks (BIFs) as the catalyst platform....

The University of Rochester received a $490,637 three-year Project Grant award from the National Science Foundation Division of Chemistry under the Mathematical and Physical Sciences federal grant program (CFDA 47.049) to develop new theoretical approaches for simulating quantum dynamics of polariton photochemistry processes. Dr. Pengfei Huo and his research group will use the funding to create accurate and direct simulation methods for molecule-cavity hybrid systems, investigating dynamics to...

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...