Software

We develop new software for a variety of areas ranging from chemistry simulations to quantum communication networks and automated algorithm discovery.

For further information, contact the co-Directors or individual members.

Selected Publications

Automated Discovery of Algorithms for Molecular Electronic Structure Calculations Using Physics-Informed Program Synthesis,K. Acheson, R. Turanyi, S. Habershon, J. Amer. Chem. Soc. 148, 11991 (2026)
Predicting Long-Time-Scale Kinetics under Variable Experimental Conditions with Kinetica.jl., J. Gilkes et. al, J. Chem. Theory Comput. 20, 5196 (2024)
Quantum Key Distribution for V2I communications with software-defined networking, Alexandros Stavdas et. al, IET Quant. Comm. 5, 38 (2024)