The National Science Foundation (NSF) awarded a $275,247 Project Grant under its Mathematical and Physical Sciences program (CFDA 47.049) to Dr. James Shepherd at the University of Iowa. The grant supports the development of high-accuracy, wavefunction-based quantum chemistry methods for predicting bulk properties of novel quantum materials, such as catalysts and semiconductors. The project aims to address finite size errors in computational chemistry techniques like coupled cluster theory and...
This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) provides $556,697 to the University of Colorado Boulder to improve approaches for predicting molecular crystal properties using generative modeling techniques. The project, led by Professor Michael Shirts, aims to develop machine learning models that can accurately explore molecular conformational ensembles and estimate the thermodynamics of small molecule crystals. This...
This $330,112 PROJECT GRANT award from the National Science Foundation's (NSF) Integrative Activities (IA) program to Iowa State University of Science and Technology (IOWA STATE UNIVERSITY) aims to unveil the structure and stability of prenucleation clusters and their roles in crystallization pathways and final crystal structures. Over the 5-year project period starting March 1, 2024, the research will leverage advanced characterization techniques like levitation, X-ray scattering, and neutron...
This $165,123 project grant from the National Science Foundation's Mathematical and Physical Sciences program will support the development of new computational methods and software tools for predicting polymorphic crystal structures of organic molecules and elucidating phase transition mechanisms. Mark Tuckerman of New York University and Jerome Delhommelle of the University of North Dakota will create a topological theory for crystal structure generation based solely on molecular order...
The National Science Foundation Division of Chemistry awarded a $600,000 project grant to The University of Iowa to support research titled "UNDERSTANDING HOW REMOTE RESIDUES INFLUENCE ENZYME CATALYSIS" from June 1, 2021 through May 31, 2024. This award falls under the Mathematical and Physical Sciences program (CFDA 47.049), which aims to promote progress in these scientific fields and strengthen the nation's scientific enterprise through increasing knowledge and enhancing...
This National Science Foundation (NSF) Project Grant award, under the Mathematical and Physical Sciences (CFDA 47.049) program, supports research by Drexel University to systematically investigate the formation process of newly developed polymer crystalsomes. The $495,000 award, effective June 1, 2025 through May 31, 2028, aims to establish a detailed understanding of the polymer crystallization process in nanoemulsions by developing a scientific framework of dynamic confinement. The research...
The National Science Foundation awarded the University of Wisconsin-Madison a $1,000,000 project grant under the Mathematical and Physical Sciences program (CFDA 47.049) to study crystallization pathways in biominerals. The university researchers will observe crystallization in brachiopods, benthic foraminifera, and other biominerals as it occurs to better understand precursor phases. They will develop software to model energy landscapes governing crystallization rates and use machine learning...
The National Science Foundation awarded a $414,664 Project Grant to the University of Delaware under the Mathematical and Physical Sciences federal grant program (CFDA 47.049). The award will fund collaborative research between the University of Delaware, Arizona State University, and Washington University in St. Louis to investigate how the presence of halides influences the crystal structure of certain classes of metal and lanthanide chalcogenide nanoparticles during synthesis. The researchers...
This National Science Foundation (NSF) Project Grant award under the Mathematical and Physical Sciences (CFDA 47.049) program provides $598,033 to Iowa State University of Science and Technology (Iowa State University) to conduct research on developing novel synthetic techniques for the sustainable production of functional chalcogenide materials. The project aims to stabilize metastable chalcogenide compounds with unique compositions, structures, and properties that cannot be achieved through...
Iowa State University received a $489,533 Project Grant award from the National Science Foundation Division of Chemistry under the Mathematical and Physical Sciences federal grant program (CFDA 47.049). The award will fund research from July 1, 2023 through June 30, 2026 to study emerging multinary semiconductors comprised of multiple elements through solution-phase chemistry synthesis. Specifically, the university will (1) study the evolution of perovskite chalcogenide nanocrystals for...