The National Science Foundation Division of Chemistry awarded a $387,874 Project Grant to the University of Chicago to develop new theoretical and computational tools for efficiently estimating long-time molecular thermodynamics and kinetics. Under the Mathematical and Physical Sciences (CFDA 47.049) federal grant program, Andrew Ferguson of the University of Chicago will establish novel simulation approaches enabled by machine learning and new mathematical theorems to simulate biomolecules...
This National Science Foundation (NSF) Project Grant award for $333,028 under the NSF Computer and Information Science and Engineering (CISE) program (CFDA 47.070) funds a collaborative research initiative led by Rutgers, The State University of New Jersey. The project aims to address the challenge of training students, researchers, and instructors in computational tools and techniques at the chemistry, physics, and materials science interface. The four-year project will establish a robust...
This National Science Foundation project grant of $1.6 million supports computational chemistry research at the University of California, Los Angeles from August 2022 to July 2025 under the Mathematical and Physical Sciences federal grant program (CFDA 47.049). Professor K.N. Houk and colleagues will develop new computational methods to understand organic reaction rates, mechanisms, and selectivity through quantum mechanics and molecular dynamics simulations. They will also perform computational...
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 $142,387 Project Grant under the Mathematical and Physical Sciences (CFDA 47.049) program to the University of Florida. The grant supports the development, implementation, and testing of new computational methods capable of describing strongly correlated electronic systems. Specifically, the project aims to: (1) design and implement novel wavefunction ansätze for multi-reference problems; (2) develop a flexible perturbation theory framework to...
This National Science Foundation Project Grant of $536,946 will support research at the University of California, San Diego from September 2022 through August 2025 under the Mathematical and Physical Sciences program (CFDA 47.049). The award will fund the development of rigorous scientific theories and powerful computational tools to model biomolecular interactions. Researchers will design advanced numerical methods to simulate drug and protein binding/unbinding kinetics, incorporating molecular...
The National Science Foundation (NSF) Division of Chemistry awarded a $510,000 Project Grant under the Mathematical and Physical Sciences (CFDA 47.049) program to the University of Missouri System, doing business as Curators of the University of Missouri, to develop techniques for computing molecular properties using multicomponent methods that incorporate nuclear quantum effects. The award will enable the research team, led by Dr. Kurt Brorsen, to extend the applicability of multicomponent...
This $298,435 federal Project Grant award from the National Science Foundation Division of Materials Research under the Mathematical and Physical Sciences program (CFDA 47.049) aims to provide the research community with a robust and versatile computational framework for accurate modeling of mesoscale bionano systems. Specifically, the project transforms the Atomic Resolution Brownian Dynamics (ARBD) code into a general-purpose mesoscale simulation engine supporting parallel computing on...
This $220,991 Project Grant, awarded by the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program, supports theoretical and computational research and education to enhance the accuracy and efficiency of density functional theory (DFT) simulations for studying the electronic structure of materials. The research team at the University of California, Irvine will develop innovative approximations to the exact functional using advanced machine learning...
This $299,644 Project Grant award from the National Science Foundation (NSF) Division of Chemistry, under the Mathematical and Physical Sciences program (CFDA 47.049), supports the development of software infrastructure to enable real-time analysis of molecular dynamics simulation data. The project aims to create a streaming protocol that transfers simulation data directly to analysis software, avoiding the need for storage of massive data files. This approach allows for simultaneous analysis of...