Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure

por Motta, Mario, Sung, Kevin J., Whaley, K. Birgitta, Head-Gordon, Martin, Shee, James
Publicado 2023

Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine

por Hoberg, Claudius, Talbot, Justin J., Shee, James, Ockelmann, Thorsten, Das Mahanta, Debasish, Novelli, Fabio, Head-Gordon, Martin, Havenith, Martina
Publicado 2023

Indolo[2,3-b]quinoxaline as a Low Reduction Potential and High Stability Anolyte Scaffold for Nonaqueous Redox Flow Batteries

por Zhang, Wenhao, Walser-Kuntz, Ryan, Tracy, Jacob S., Schramm, Tim K., Shee, James, Head-Gordon, Martin, Chen, Gan, Helms, Brett A., Sanford, Melanie S., Toste, F. Dean
Publicado 2023

In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte Carlo

por Weber, John L., Churchill, Emily M., Jockusch, Steffen, Arthur, Evan J., Pun, Andrew B., Zhang, Shiwei, Friesner, Richard A., Campos, Luis M., Reichman, David R., Shee, James
Publicado 2020

Concerted Electron-Nuclear Motion in Proton-Coupled Electron Transfer-Driven Grotthuss-Type Proton Translocation

por Arsenault, Eric A., Guerra, Walter D., Shee, James, Reyes Cruz, Edgar A., Yoneda, Yusuke, Wadsworth, Brian L., Odella, Emmanuel, Urrutia, Maria N., Kodis, Gerdenis, Moore, Gary F., Head-Gordon, Martin, Moore, Ana L., Moore, Thomas A., Fleming, Graham R.
Publicado 2022