Efficient calculation of NMR shielding constants using composite method approximations and locally dense basis sets J Liang, Z Wang, J Li, J Wong, X Liu, B Ganoe, T Head-Gordon, ... Journal of chemical theory and computation 19 (2), 514-523, 2023 | 8 | 2023 |
Earth mover’s distance as a metric to evaluate the extent of charge transfer in excitations using discretized real-space densities Z Wang, J Liang, M Head-Gordon Journal of Chemical Theory and Computation 19 (21), 7704-7714, 2023 | 5 | 2023 |
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3 J Wong, B Ganoe, X Liu, T Neudecker, J Lee, J Liang, Z Wang, J Li, ... The Journal of chemical physics 158 (16), 2023 | 3 | 2023 |
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning J Li, J Liang, Z Wang, AL Ptaszek, X Liu, B Ganoe, M Head-Gordon, ... Journal of Chemical Theory and Computation, 2024 | | 2024 |