| Large-scale ab initio simulations for periodic system X Shao, Q Xu, S Wang, J Lv, Y Wang, Y Ma Computer Physics Communications 233, 78-83, 2018 | 29 | 2018 |
| Nonlocal kinetic energy density functionals for isolated systems obtained via local density approximation kernels Q Xu, J Lv, Y Wang, Y Ma Physical Review B 101 (4), 045110, 2020 | 21 | 2020 |
| Nonlocal pseudopotential energy density functional for orbital-free density functional theory Q Xu, C Ma, W Mi, Y Wang, Y Ma Nature communications 13, 1385, 2022 | 14 | 2022 |
| Nonlocal kinetic energy density functional via line integrals and its application to orbital-free density functional theory Q Xu, Y Wang, Y Ma Physical Review B 100 (20), 205132, 2019 | 14 | 2019 |
| Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method Q Xu, S Wang, L Xue, X Shao, P Gao, J Lv, Y Wang, Y Ma Journal of Physics: Condensed Matter 31 (45), 455901, 2019 | 12 | 2019 |
| Chemical transformations and transport phenomena at interfaces H Hao, LR Pestana, J Qian, M Liu, Q Xu, T Head-Gordon Wiley Interdisciplinary Reviews: Computational Molecular Science, e1639, 2022 | 7 | 2022 |
| scaling method to evaluate the ion–electron potential of crystalline solids X Shao, W Mi, Q Xu, Y Wang, Y Ma The Journal of chemical physics 145 (18), 184110, 2016 | 7 | 2016 |
| Predicted lithium–iron compounds under high pressure Y Zhou, Q Xu, C Zhu, Q Li, H Liu, H Wang, JS Tse RSC Advances 6 (71), 66721-66728, 2016 | 4 | 2016 |
| Real-Space Pseudopotential Method for the Calculation of 1 s Core-Level Binding Energies Q Xu, D Prendergast, J Qian Journal of Chemical Theory and Computation 18 (9), 5471-5478, 2022 | 3 | 2022 |
| Carbon Capture: Theoretical Guidelines for Activated Carbon-Based CO2 Adsorption Material Evaluation DM Glenna, A Jana, Q Xu, Y Wang, Y Meng, Y Yang, M Neupane, L Wang, ... The Journal of Physical Chemistry Letters 14, 10693-10699, 2023 | 1 | 2023 |
| Agglomeration Drives the Reversed Fractionation of Aqueous Carbonate and Bicarbonate at the Air–Water Interface SW Devlin, S Jamnuch, Q Xu, AA Chen, J Qian, TA Pascal, RJ Saykally Journal of the American Chemical Society 145 (41), 22384-22393, 2023 | 1 | 2023 |
| Implementation of velocity-gauge RT-TDDFTB Ehrenfest dynamics Q Xu, B Wong Bulletin of the American Physical Society, 2024 | | 2024 |
| Nonlocal pseudopotential energy density functional for semiconductors C Ma, Q Xu, W Mi, Y Wang, Y Ma Physical Review B 109 (7), 075144, 2024 | | 2024 |
| Velocity-gauge real-time time-dependent density functional tight-binding for large-scale condensed matter systems Q Xu, M Del Ben, M Sait Okyay, M Choi, KZ Ibrahim, BM Wong Journal of Chemical Theory and Computation 19 (22), 7989-7997, 2023 | | 2023 |
| Velocity-gauge real-time density functional tight-binding method for large-scale systems Q Xu Bulletin of the American Physical Society, 2023 | | 2023 |
| Nonlocal pseudopotential method for orbital-free density functional theory Q Xu Bulletin of the American Physical Society, 335, 2023 | | 2023 |
| Nonlocal Kinetic Energy Density Functionals for Isolated Systems via Local Density Approximation Kernels Q Xu, J Lv, Y Wang, Y Ma arXiv preprint arXiv:1908.11022, 2019 | | 2019 |
| Real-space finite-difference implementation of orbital-free density functional theory X Shao, W Mi, Q Xu, S Wang, Y Wang, Y Ma ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| ARES: An efficient real-space electronic structure calculation package Q Xu, S Wang, X Shao, Y Wang, Y Ma ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
wang yanchaoJilin Univeristy在 jlu.edu.cn 的电子邮件经过验证
