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) awarded a $660,000 Project Grant under the Mathematical and Physical Sciences (CFDA 47.049) program to the University of California, Davis (UC Davis). The grant, awarded on January 1, 2025, supports the development of new theoretical methods for simulating photoreactions in biological environments. Specifically, the project aims to develop reduced scaling multi-reference perturbation theory (MSPT2) methods and classical embedding approaches using polarizable...
This $493,008 Project Grant awarded by the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) will support research by the University of California, Davis (UC Davis) to study chemical reactions in the interstellar medium using a computational method called the Retrosynthetic Nanoreactor (RNR). The research will aim to understand the formation and destruction of organic compounds in astronomical environments through first-principles molecular dynamics...
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...
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...
This National Science Foundation Project Grant of $418,678 awarded on August 15, 2022 will support the development of computational tools to model complex chemical reactions through dimensionality reduction and machine learning techniques. Under the federal Mathematical and Physical Sciences program (CFDA 47.049), Dmitrij Rappoport of the University of California, Irvine will create low-dimensional representations of potential energy surfaces using nonlinear dimensionality reduction and...
This Project Grant award of $510,759 from the National Science Foundation (NSF) Division of Chemistry supports a research collaboration led by Professors Andrew Mitchell of Illinois State University and Dean Tantillo of UC-Davis. The goal is to develop new chemical reactions with connections to biology, medicine, physics, materials, and environmental sustainability. Key products include: Advancing oxidopyrylium-based [5+2] cycloaddition reactions to construct important heterocyclic small...
The National Science Foundation awarded a $513,307 project grant to the University of California, San Diego under the Mathematical and Physical Sciences program (CFDA 47.049) to support research titled "Understanding and Controlling Reaction Mechanisms under Vibrational Strong Coupling" from September 1, 2021 through August 31, 2024. The university, acting on behalf of principal investigator(s), will investigate major problems in understanding and manipulating chemical reactions at the...
The National Science Foundation Division of Chemistry awarded Texas A & M University a $500,000 Project Grant under the Mathematical and Physical Sciences program (CFDA 47.049) to support research titled "D3SC: DYNAMIC EFFECTS IN ORDINARY ORGANIC REACTIONS IN SOLUTION" from July 1, 2021 to June 30, 2024. The grant funds research investigating dynamic effects in ordinary organic reactions occurring in solution. The Mathematical and Physical Sciences program aims to promote...
This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences Program (CFDA 47.049) provides $600,000 to the University of Rochester to study anomalous versions of well-understood chemical reactions. The 3-year project (7/1/2025 - 6/30/2028) will focus on exploring the boundaries between electrocyclic and ionic reactivity, developing higher-order cationic electrocyclizations, and investigating nonlinear polyene cyclizations to synthesize complex...