This $129,874 federal Project Grant, awarded on January 1, 2025 by the National Science Foundation's (NSF) Division of Chemistry under the Mathematical and Physical Sciences (CFDA 47.049) program, supports the development of a next-generation theoretical framework by Professor Ka Un Lao at Virginia Commonwealth University (VCU). The framework aims to integrate advanced quantum chemistry techniques with mathematical tools from differential geometry to enable stable and accurate long-term simulations of complex transition-metal-containing systems, such as those used in molecular solar thermal energy storage. The project focuses on elucidating the photodynamic mechanisms of these systems to accelerate the design of efficient clean energy technologies. The computational tools developed will be integrated into widely used quantum chemistry software to benefit the broader scientific community. In addition, the project incorporates Python programming into VCU's chemistry curricula to equip students with essential computational skills.
Generated 2/25/25, 3:16 AM