Finding accurate solutions to the electronic Schr\"odinger equation plays an important role in discovering important molecular and material energies and characteristics.
Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyte interfaces.
Learning exchange correlation functionals, used in quantum chemistry calculations, from data has become increasingly important in recent years, but training such a functional requires sophisticated software infrastructure.
no code implementations • 3 Nov 2020 • Emil Annevelink, Rachel Kurchin, Eric Muckley, Lance Kavalsky, Vinay I. Hegde, Valentin Sulzer, Shang Zhu, Jiankun Pu, David Farina, Matthew Johnson, Dhairya Gandhi, Adarsh Dave, Hongyi Lin, Alan Edelman, Bharath Ramsundar, James Saal, Christopher Rackauckas, Viral Shah, Bryce Meredig, Venkatasubramanian Viswanathan
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation.