| MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions HS Yu, X He, SL Li, DG Truhlar Chemical Science 7, 5032-5051, 2016 | 1170 | 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 | 496 | 2016 |
| Perspective: Kohn-Sham Density Functional Theory Descending a Staircase HS Yu, SL Li, DG Truhlar Journal of Chemical Physics 145 (13), 130901(1-23), 2016 | 354 | 2016 |
| Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics XH Y. Wang, X. Jin, HS. Yu, DG. Truhlar PNAS, 2017 | 219* | 2017 |
| Water 26-mers drawn from bulk simulations: Benchmark binding energies for unprecedentedly large water clusters and assessment of the electrostatically embedded three-body and … J Friedrich, H Yu, HR Leverentz, P Bai, JI Siepmann, DG Truhlar The journal of physical chemistry letters 5 (4), 666-670, 2014 | 66 | 2014 |
| Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets LW HS Yu, D Yu, Y Wu, D Sindhikara, AR Rask, T Kimura, R Abel Journal of Chemical Theory and Computation, 2017 | 55 | 2017 |
| On the Upper Limits of Oxidation States in Chemistry JLI Shu-Xian HU,† Wan-Lu LI,† Jun-Bo LU, Junwei Lucas BAO, Haoyu S. YU ... Angewandte Chemie, http://onlinelibrary.wiley.com/doi/10.10, 2018 | 54* | 2018 |
| Rigorous free energy perturbation approach to estimating relative binding affinities between ligands with multiple protonation and tautomeric states C De Oliveira, HS Yu, W Chen, R Abel, L Wang Journal of chemical theory and computation 15 (1), 424-435, 2018 | 52 | 2018 |
| Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory HS Yu, MA Watson, AD Bochevarov Journal of Chemical Information and Modeling 58 (2), 271-286, 2018 | 46 | 2018 |
| MN-GFM, version 6.6: Minnesota Gaussian Functional Module Y Zhao, R Peverati, Y Ke, HS Yu, H Xiao, DG Truhlar Minnesota Gaussian Functional Module, version 6.6 is a module for …, 2016 | 46* | 2016 |
| Components of the bond energy in polar diatomic molecules, radicals, and ions formed by group-1 and group-2 metal atoms H Yu, DG Truhlar Journal of Chemical Theory and Computation 11 (7), 2968-2983, 2015 | 44 | 2015 |
| MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions (vol 7 … HS Yu, X He, SL Li, DG Truhlar Chemical Science 7 (9), 6278-6279, 2016 | 42 | 2016 |
| Oxidation State 10 Exists HS Yu, DG Truhlar Angewandte Chemie 55, 1-4, 2016 | 41 | 2016 |
| Toward atomistic modeling of irreversible covalent inhibitor binding kinetics HS Yu, C Gao, D Lupyan, Y Wu, T Kimura, C Wu, L Jacobson, E Harder, ... Journal of Chemical Information and Modeling 59 (9), 3955-3967, 2019 | 35 | 2019 |
| General theory of fragment linking in molecular design: why fragment linking rarely succeeds and how to improve outcomes HS Yu, K Modugula, O Ichihara, K Kramschuster, S Keng, R Abel, L Wang Journal of Chemical Theory and Computation 17 (1), 450-462, 2020 | 33 | 2020 |
| Quantum chemical pKa prediction for complex organic molecules ADB DM Philipp, MA Watson, HS Yu, TB Steinbrecher International Journal of Quantum Chemistry, 2017 | 33* | 2017 |
| Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals DGT JL Bao, HS Yu, K Duanmu, MA Makeev, X Xu ACS Catalysis 5 (4), 2070-2080, 2015 | 29 | 2015 |
| Computational Thermochemistry: Automated Generation of Scale Factors for Vibrational Frequencies Calculated by Electronic Structure Model Chemistries HS Yu, LJ Fiedler, IM Alecu, DG Truhlar Computer Physics Communications 210, 132-138, 2017 | 23 | 2017 |
| Calcium Vapor Adsorption on the Metal−Organic Framework NU- 1000: Structure and Energetics OKF James M. Lownsbury, Iván A. Santos-López, Wei Zhang, Charles T. Campbell ... Journal of Physical Chemistry C 120 (30), 16850-16862, 2016 | 21 | 2016 |
| What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange–Correlation Functionals? H Yu, DG Truhlar Journal of Chemical Theory and Computation 10 (6), 2291-2305, 2014 | 21 | 2014 |
Donald TruhlarUniversity of MinnesotaVerified email at umn.edu
