| Ab initio theory and modeling of water M Chen, HY Ko, RC Remsing, MF Calegari Andrade, B Santra, Z Sun, ... Proceedings of the National Academy of Sciences 114 (41), 10846-10851, 2017 | 289 | 2017 |
| Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer M Chen, L Zheng, B Santra, HY Ko, RA DiStasio Jr, ML Klein, R Car, X Wu Nature chemistry 10, 413-419, 2018 | 161 | 2018 |
| Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning W Jia, H Wang, M Chen, D Lu, L Lin, R Car, E Weinan, L Zhang SC20: International conference for high performance computing, networking …, 2020 | 135 | 2020 |
| 86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy D Lu, H Wang, M Chen, L Lin, R Car, E Weinan, W Jia, L Zhang Computer Physics Communications 259, 107624, 2021 | 94 | 2021 |
| Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion L Lin, M Chen, C Yang, L He Journal of Physics: Condensed Matter 25 (29), 295501, 2013 | 92 | 2013 |
| Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations. M Chen, J Xia, C Huang, JM Dieterich, L Hung, I Shin, EA Carter Comput. Phys. Commun. 190, 228-230, 2015 | 69 | 2015 |
| Deep neural network for the dielectric response of insulators L Zhang, M Chen, X Wu, H Wang, E Weinan, R Car Physical Review B 102 (4), 041121, 2020 | 62 | 2020 |
| Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical Ensemble L Zheng, M Chen, Z Sun, HY Ko, B Santra, P Dhuvad, X Wu J. Chem. Phys. 148, 164505, 2018 | 57 | 2018 |
| Systematically improvable optimized atomic basis sets for ab initio calculations M Chen, GC Guo, L He Journal of Physics: Condensed Matter 22 (44), 445501, 2010 | 54 | 2010 |
| Large-scale ab initio simulations based on systematically improvable atomic basis P Li, X Liu, M Chen, P Lin, X Ren, L Lin, C Yang, L He Computational Materials Science 112, 503-517, 2016 | 49 | 2016 |
| Stabilization of Highly Polar -like Structure: A New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices H Wang, J Wen, DJ Miller, Q Zhou, M Chen, HN Lee, KM Rabe, X Wu Physical Review X 6 (1), 011027, 2016 | 44 | 2016 |
| Petascale orbital-free density functional theory enabled by small-box algorithms M Chen, XW Jiang, H Zhuang, LW Wang, EA Carter Journal of chemical theory and computation 12 (6), 2950-2963, 2016 | 40 | 2016 |
| Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water XW Zhaoru Sun, Lixin Zheng, Mohan Chen, Michael L. Klein, Francesco Paesani Phys. Rev. Lett. 121, 137401, 2018 | 38 | 2018 |
| The melting point of lithium: an orbital-free first-principles molecular dynamics study M Chen, L Hung, C Huang, J Xia, EA Carter Molecular Physics 111 (22-23), 3448-3456, 2013 | 38 | 2013 |
| Suppressed gross erosion of high-temperature lithium via rapid deuterium implantation T Abrams, MA Jaworski, M Chen, EA Carter, R Kaita, DP Stotler, ... Nuclear Fusion 56 (1), 016022, 2015 | 34 | 2015 |
| Stone–Wales defects preserve hyperuniformity in amorphous two-dimensional networks D Chen, Y Zheng, L Liu, G Zhang, M Chen, Y Jiao, H Zhuang Proceedings of the National Academy of Sciences 118 (3), e2016862118, 2021 | 29 | 2021 |
| Elastic and thermodynamic properties of complex Mg-Al intermetallic compounds via orbital-free density functional theory H Zhuang, M Chen, EA Carter Physical Review Applied 5 (6), 064021, 2016 | 29 | 2016 |
| Disordered hyperuniformity in two-dimensional amorphous silica Y Zheng, L Liu, H Nan, ZX Shen, G Zhang, D Chen, L He, W Xu, M Chen, ... Science Advances 6 (16), eaba0826, 2020 | 28 | 2020 |
| Modeling liquid water by climbing up Jacob’s ladder in density functional theory facilitated by using deep neural network potentials C Zhang, F Tang, M Chen, J Xu, L Zhang, DY Qiu, JP Perdew, ML Klein, ... The Journal of Physical Chemistry B 125 (41), 11444-11456, 2021 | 26 | 2021 |
| Liquid li structure and dynamics: A comparison between OFDFT and second nearest‐neighbor embedded‐atom method M Chen, JR Vella, AZ Panagiotopoulos, PG Debenedetti, FH Stillinger, ... AIChE Journal 61 (9), 2841-2853, 2015 | 25 | 2015 |
Xifan WuProfessor of Physics, Temple UniversityVerified email at temple.edu
