This Project Grant award from the National Science Foundation's Mathematical and Physical Sciences program (CFDA 47.049) provides $231,794 to researchers at the University at Buffalo and the Woods Hole Oceanographic Institution to develop a theoretical method for studying spin-forbidden chemical reactions. The key objectives are to investigate the magnetic isotope effect in small molecule reactions involving mercury, and explore how such spin-forbidden processes may relate to natural phenomena...
The National Science Foundation awarded a $489,148 Project Grant to The Research Foundation For The State University Of New York to support research entitled "Exploring Response Properties of Molecules and Extended Systems Using Theoretical Methods." Professor Jochen Autschbach of the University at Buffalo will develop quantum theoretical methods and perform large-scale computer simulations to advance understanding of structure-property relationships in molecules. The research...
The National Science Foundation (NSF) Division of Chemistry awarded a $537,800 Project Grant to Professor Jochen Autschbach of the University at Buffalo, State University of New York, under the NSF's Mathematical and Physical Sciences (CFDA 47.049) program. The grant supports the development and application of quantum theoretical methods and computer simulations to investigate how the arrangement of atoms, chemical bonding, and molecular motion determine various properties of molecules and...
This three-year $484,620 Project Grant from the National Science Foundation's Division of Chemistry, under the Mathematical and Physical Sciences program (CFDA 47.049), supports the development of quantum chemical methods to study photon and electron driven processes at Temple University. Professor Spiridoula Matsika and her research group will develop efficient and accurate computational tools to describe chemical reactions and phenomena initiated by light or electrons, with a focus on...
The National Science Foundation's Division of Chemistry has awarded a $696,868 Project Grant to Princeton University's Professor Joseph Subotnik to develop new computational methods for modeling the flow of energy between electrons, nuclei, and spin in molecular and material systems. This research under the Mathematical and Physical Sciences program (CFDA 47.049) aims to improve understanding of efficient energy conversion processes in nature, such as photosynthesis, by accounting for spin...
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 $618,912 five-year federal Project Grant awarded by the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program supports Harvey Mudd College's development of a hybrid adaptive particle-field simulation method to efficiently model large molecules in solution. The new simulation technique aims to greatly reduce the computational cost of all-atom simulations for systems like polymers and protein assemblies, providing a more accessible tool for chemists...
This $300,000 Project Grant award from the National Science Foundation's (NSF) Division of Chemistry under the Mathematical and Physical Sciences program (CFDA 47.049) aims to develop robust, reliable, and sustainable cyberinfrastructure products that integrate constrained nuclear-electronic orbital functionalities into widely used quantum chemistry and molecular dynamics software packages. The key products to be delivered include modular extensions of the constrained nuclear-electronic...
The National Science Foundation (NSF) Division of Chemistry awarded a $180,537 project grant to the University of California, Davis under the CFDA 47.049 Mathematical and Physical Sciences program. The grant supports the development of new theoretical methods for simulating photoreactions in biological environments. Specifically, the project aims to create multi-scale quantum mechanical/molecular mechanics (QM/MM) approaches that can accurately model the behavior of photoexcited molecules within...
The University of Rochester received a $490,637 three-year Project Grant award from the National Science Foundation Division of Chemistry under the Mathematical and Physical Sciences federal grant program (CFDA 47.049) to develop new theoretical approaches for simulating quantum dynamics of polariton photochemistry processes. Dr. Pengfei Huo and his research group will use the funding to create accurate and direct simulation methods for molecule-cavity hybrid systems, investigating dynamics to...