Project Grant 2448198

Award Date 5/1/25
Completion Date 4/30/28
Dollars Obligated $546K
Federal Grant Program
47.049
Assistance Type
Project Grant
Place of Performance
Woods Hole, Falmouth, MA, USA
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This federal Project Grant award, valued at $545,607.00 and awarded by the National Science Foundation (NSF) through its Mathematical and Physical Sciences program (CFDA 47.049), supports research by Dr. Laura Motta of the Woods Hole Oceanographic Institution and Dr. Jochen Autschbach of the University at Buffalo to develop and implement a theoretical method for exploring new types of spin-forbidden chemical reactions. The key products and services to be delivered under this award include:

  1. Expanding the implementation of exact 2-component relativistic hyperfine coupling (HFC) calculations in the OpenMolcas software to include multiple excited states with different multiplicities.
  2. Developing and implementing the calculation of matrix elements of the total HFC.
  3. Incorporating HFC calculations into the simulation of nonadiabatic molecular dynamics using the SHARC program interfaced with OpenMolcas.

This research aims to improve the understanding of photochemically derived isotope effects and their impact on environmental processes. The award also includes a focus on training summer students, graduate students, and postdoctoral researchers in advanced computational photochemistry methods.

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