| 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 | 991 | 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 | 425 | 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 | 199 | 2017 |
| 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 | 188 | 2014 |
| 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 | 159 | 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 | 159 | 2011 |
| A new method for direct calculation of total energy of protein X He, JZH Zhang The Journal of chemical physics 122 (3), 2005 | 150 | 2005 |
| Divide and conquer Hartree− Fock calculations on proteins X He, KM Merz Jr Journal of chemical theory and computation 6 (2), 405-411, 2010 | 145 | 2010 |
| 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 | 134 | 2015 |
| 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 | 120 | 2018 |
| 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 | 113 | 2009 |
| 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 | 111 | 2006 |
| 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 | 110 | 2013 |
| 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 | 106 | 2009 |
| 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 | 93 | 2014 |
| 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 | 84 | 2021 |
| 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 | 83 | 2019 |
| Second-order many-body perturbation study of ice Ih X He, O Sode, SS Xantheas, S Hirata The Journal of chemical physics 137 (20), 2012 | 83 | 2012 |
| Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation T Zhu, X He, JZH Zhang Physical Chemistry Chemical Physics 14 (21), 7837-7845, 2012 | 82 | 2012 |
| Importance of dispersion and electron correlation in ab initio protein folding X He, L Fusti-Molnar, G Cui, KM Merz Jr The Journal of Physical Chemistry B 113 (15), 5290-5300, 2009 | 78 | 2009 |
Donald TruhlarUniversity of MinnesotaVerified email at umn.edu
