no code implementations • 15 Jun 2021 • Peiyuan Gao, Xiu Yang, Yu-Hang Tang, Muqing Zheng, Amity Anderson, Vijayakumar Murugesan, Aaron Hollas, Wei Wang
The solvation free energy of organic molecules is a critical parameter in determining emergent properties such as solubility, liquid-phase equilibrium constants, and pKa and redox potentials in an organic redox flow battery.
1 code implementation • 26 May 2021 • Gihan Panapitiya, Michael Girard, Aaron Hollas, Vijay Murugesan, Wei Wang, Emily Saldanha
Determining the aqueous solubility of molecules is a vital step in many pharmaceutical, environmental, and energy storage applications.