The National Science Foundation (NSF) awarded a $449,457 Project Grant under the Mathematical and Physical Sciences (CFDA 47.049) program to the University of Delaware. The grant supports the development of new computational methods for modeling molecular polaritons - hybrid states arising from the interaction between molecules and confined light inside optical cavities. The project aims to advance the theoretical modeling of polariton chemistry and provide computational tools for...
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 (MPS) program provides $306,369 in funding to the University of Delaware to conduct computational modeling and education research on the multiscale simulation of nanofluid assembly for the design of smart materials. The research aims to gain a fundamental understanding of how microscale self-assembly processes in particle-stabilized multiphase fluids can be used to control the mesoscale...
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 National Science Foundation (NSF) Mathematical and Physical Sciences (CFDA 47.049) Project Grant award to The Administrators of the Tulane Educational Fund (Tulane University) provides $112,576 in funding from February 1, 2024 to March 31, 2024 to support theoretical research, computation, and education aimed at developing more accurate and predictive density functionals for the exchange-correlation energy in quantum mechanical modeling of molecules, chemicals, and materials. The research...
This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) Federal Grant Program provides $266,853 to the University of Delaware to conduct research on perturbation theory and generalizations of Aleksandrov-Clark theory. The research aims to analyze the spectrum and long-term behavior of self-adjoint differential operators, which are used to model physical systems. The project will develop perturbation theory methods to study the...
This $550,000 National Science Foundation project grant supports research into the role of non-covalent interactions in the excited state dynamics of heterocyclic compounds. Funded under the NSF's Mathematical and Physical Sciences program (CFDA 47.049), Professor de Vries at the University of California, Santa Barbara will experimentally study how such compounds respond to ultraviolet radiation using gas phase spectroscopy. Computational chemists will model the results to compare quantum...
This National Science Foundation project grant award of $460,884 supports research at Rutgers University, Newark from May 2022 through April 2025 under the Mathematical and Physical Sciences program (CFDA 47.049). Professor Neepa Maitra and her research group will develop new time-dependent density functional and exact factorization methods to computationally simulate molecules in classical and quantized light fields. This includes modeling electron and ion dynamics using density functional...
The National Science Foundation awarded a $149,960 Project Grant to the University of Delaware under the Mathematical and Physical Sciences federal grant program (CFDA 47.049) for work on "INVESTIGATION OF LOCAL STRAIN AND SINGLE PHOTON EMITTERS IN TWO-DIMENSIONAL MATERIALS" from July 1, 2021 through June 30, 2023. The grant funding will support the University of Delaware's research into local strain and single photon emitters in two-dimensional materials, in alignment with the...
This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program provides $273,291 to the University of California, Santa Barbara to develop computational tools that combine machine learning and scientific computing for the exploration and prediction of polymer systems. The goal is to accelerate the discovery of new materials and provide a framework for computationally costly problems across various scientific domains. The research...
This $150,000 Project Grant from the National Science Foundation's Mathematical and Physical Sciences program (CFDA 47.049) supports theoretical studies of intermolecular forces being conducted by Professor Krzysztof Szalewicz of the University of Delaware from August 1, 2022 to July 31, 2023. Under this award, Szalewicz and his research group are developing and applying symmetry-adapted perturbation theory based on density-functional theory (SAPT(DFT)) to compute intermolecular forces with high accuracy and computational efficiency. They are also extending machine learning methods to generate force fields derived from SAPT(DFT) calculations, enabling the treatment of soft internal molecular degrees of freedom. These developed force fields will be used to predict crystal structures from first principles for several systems of experimental or technological interest, including cases involving polymorphism from varying monomer conformations.