Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 723 | 2021 |
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to … J Liang, X Feng, D Hait, M Head-Gordon Journal of Chemical Theory and Computation 18 (6), 3460-3473, 2022 | 91 | 2022 |
Erratum:“Harnessing the meta-generalized gradient approximation for time-dependent density functional theory”[J. Chem. Phys. 137, 164105 (2012)] JE Bates, MC Heiche, J Liang, F Furche The Journal of Chemical Physics 156 (15), 159902, 2022 | 12 | 2022 |
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 | 10 | 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 |
Magic Numbers and Stabilities of Photoionized Water Clusters: Computational and Experimental Characterization of the Nanosolvated Hydronium Ion CJ Mackie, W Lu, J Liang, O Kostko, B Bandyopadhyay, I Gupta, ... The Journal of Physical Chemistry A, 2023 | 5 | 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 20 (5), 2152-2166, 2024 | 3 | 2024 |
Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments J Liang, X Feng, X Liu, M Head-Gordon The Journal of Chemical Physics 158 (20), 204109, 2023 | 3 | 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 |
Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species T Stauch, B Ganoe, J Wong, J Lee, A Rettig, J Liang, J Li, E Epifanovsky, ... Molecular physics 119 (21-22), e1990426, 2021 | 2 | 2021 |
关于等温循环方法推导开尔文公式的讨论 梁嘉树, 郭东升 大学化学 34 (2), 55-60, 2019 | | 2019 |