| MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions SY Haoyu, X He, SL Li, DG Truhlar Chemical science 7 (8), 5032-5051, 2016 | 1366 | 2016 |
| MN15-L: A new local exchange-correlation functional for Kohn–Sham density functional theory with broad accuracy for atoms, molecules, and solids HS Yu, X He, DG Truhlar Journal of chemical theory and computation 12 (3), 1280-1293, 2016 | 550 | 2016 |
| Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics Y Wang, X Jin, HS Yu, DG Truhlar, X He Proceedings of the National Academy of Sciences 114 (32), 8487-8492, 2017 | 241 | 2017 |
| Revised M06 density functional for main-group and transition-metal chemistry Y Wang, P Verma, X Jin, DG Truhlar, X He Proceedings of the National Academy of Sciences 115 (41), 10257-10262, 2018 | 239 | 2018 |
| Fragment quantum mechanical calculation of proteins and its applications X He, T Zhu, X Wang, J Liu, JZH Zhang Accounts of chemical research 47 (9), 2748-2757, 2014 | 224 | 2014 |
| Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory J Liu, X He, JZH Zhang, LW Qi Chemical science 9 (8), 2065-2073, 2018 | 173 | 2018 |
| Formal estimation of errors in computed absolute interaction energies of protein− ligand complexes JC Faver, ML Benson, X He, BP Roberts, B Wang, MS Marshall, ... Journal of chemical theory and computation 7 (3), 790-797, 2011 | 167 | 2011 |
| A new method for direct calculation of total energy of protein X He, JZH Zhang The Journal of chemical physics 122 (3), 031103, 2005 | 163 | 2005 |
| Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals SY Haoyu, W Zhang, P Verma, X He, DG Truhlar Physical Chemistry Chemical Physics 17 (18), 12146-12160, 2015 | 157 | 2015 |
| Divide and conquer Hartree− Fock calculations on proteins X He, KM Merz Jr Journal of chemical theory and computation 6 (2), 405-411, 2010 | 153 | 2010 |
| AIE‐Active chiral [3] rotaxanes with switchable circularly polarized luminescence WJ Li, Q Gu, XQ Wang, DY Zhang, YT Wang, X He, W Wang, HB Yang Angewandte Chemie 133 (17), 9593-9601, 2021 | 144 | 2021 |
| Pillar [5] arene-based fluorescent sensor array for biosensing of intracellular multi-neurotransmitters through host–guest recognitions Y Mei, QW Zhang, Q Gu, Z Liu, X He, Y Tian Journal of the American Chemical Society 144 (5), 2351-2359, 2022 | 138 | 2022 |
| Further analysis and comparative study of intermolecular interactions using dimers from the S22 database LF Molnar, X He, B Wang, KM Merz The Journal of chemical physics 131 (6), 2009 | 135 | 2009 |
| Electrostatically embedded generalized molecular fractionation with conjugate caps method for full quantum mechanical calculation of protein energy X Wang, J Liu, JZH Zhang, X He The Journal of Physical Chemistry A 117 (32), 7149-7161, 2013 | 128 | 2013 |
| The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy X He, JZH Zhang The Journal of chemical physics 124 (18), 2006 | 120 | 2006 |
| Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach X He, B Wang, KM Merz Jr The Journal of Physical Chemistry B 113 (30), 10380-10388, 2009 | 113 | 2009 |
| Revised M11 exchange-correlation functional for electronic excitation energies and ground-state properties P Verma, Y Wang, S Ghosh, X He, DG Truhlar The Journal of Physical Chemistry A 123 (13), 2966-2990, 2019 | 112 | 2019 |
| Multistate circularly polarized luminescence switching through stimuli‐induced co‐conformation regulations of pyrene‐functionalized topologically chiral [2] catenane Y Wang, J Gong, X Wang, WJ Li, XQ Wang, X He, W Wang, HB Yang Angewandte Chemie International Edition 61 (44), e202210542, 2022 | 105 | 2022 |
| Ab initio molecular crystal structures, spectra, and phase diagrams S Hirata, K Gilliard, X He, J Li, O Sode Accounts of chemical research 47 (9), 2721-2730, 2014 | 103 | 2014 |
| Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21 J Liu, J Yang, XC Zeng, SS Xantheas, K Yagi, X He Nature communications 12 (1), 6141, 2021 | 99 | 2021 |
Donald TruhlarUniversity of MinnesotaVerified email at umn.edu
