Project Grant DESC0024278

Todd Gingrich of Northwestern University will utilize $650,000 in funding from the National Science Foundation Division of Chemistry under the Mathematical and Physical Sciences federal grant program (CFDA 47.049) to develop algorithms for simulating reaction-diffusion kinetics using tensor network techniques. This project aims to advance computational approaches for analyzing chemical reaction networks without extensive repeated simulations. Gingrich's research group will characterize and...

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...

The National Science Foundation Division of Chemistry awarded Northwestern University a $300,000 Project Grant under the Mathematical and Physical Sciences federal grant program (CFDA 47.049) to support the EAGER: ADAPT: OPTIMIZING CHEMICAL REACTION NETWORKS WITH AI project from September 1, 2021 through August 31, 2023. The funding will allow Northwestern University researchers to advance the development of artificial intelligence techniques to optimize chemical reaction networks, with the goal...

This National Science Foundation project grant of $550,461 will fund research at the University of California, Davis from July 2022 to June 2025 under the Mathematical and Physical Sciences program (CFDA 47.049). Professor Tantillo of the UC Davis Department of Chemistry will use computational chemistry methods to advance the fundamental understanding of reaction mechanisms and reactivity principles in organic chemistry. Specifically, the research will construct new mechanistic models to explain...

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 awarded a $600,000 Project Grant to The Regents of the University of California under the Computer and Information Science and Engineering program (CFDA 47.070). The grant supports research from January 2023 through December 2025 that studies various types of dynamical processes using mathematical techniques from theoretical computer science. Specifically, the project analyzes classical reversible Markov chains, less classical non-reversible Markov chains, and...

The National Science Foundation awarded a $465,003 project grant to the California Institute of Technology from June 2021 through May 2024 under the Mathematical and Physical Sciences program (CFDA 47.049). The grant funds the "Quantum Chemistry via General Tensor Networks" project, which aims to advance understanding of major problems in quantum chemistry through developing tensor network methods for simulating strongly correlated quantum systems. The funding supports Caltech's work...

Under a $530,000 National Science Foundation Project Grant awarded August 1, 2023 through the Mathematical and Physical Sciences program (CFDA 47.049), Professor Anatoly Kolomeisky of William Marsh Rice University and his research group will develop quantitative models and theoretical frameworks to understand the role of heterogeneity in chemical and biological processes. Through analytical models, numerical calculations, machine learning, and molecular dynamics simulations, the team will...

The National Science Foundation's Division of Chemistry awarded a $514,668 Project Grant to the University of California, Merced to develop new theoretical methods for simulating quantum effects in protonated water clusters. The project, titled "State-Resolved Vibrational Spectra of Fluxional Protonated Water Clusters via Tensor Network States", aims to enable efficient and accurate simulation of these clusters, which are key to understanding the fundamental properties of water. The...

Regents of the University of California at Riverside was awarded $540,000 under a three-year Project Grant from the National Science Foundation's Mathematical and Physical Sciences program (CFDA 47.049). The grant will support research into developing new biomimetic chemical structures that can mimic the behavior of large biomolecules like enzymes. Specifically, Professor Richard Hooley and his team will work to create self-assembled cage complexes containing rigidly or flexibly positioned...