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Angewandte Chemie (International Ed. in English)|June 9, 2016
Oxidation State 10 ExistsHaoyu S Yu, Donald G TruhlarJournal of Chemical Theory and Computation|January 2, 2016
MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and SolidsHaoyu S Yu, Xiao He, Donald G TruhlarThe Journal of Chemical Physics|October 27, 2016
Perspective: Kohn-Sham density functional theory descending a staircaseHaoyu S Yu, Shaohong L Li, Donald G TruhlarJournal of Chemical Information and Modeling|January 23, 2018
Weighted Averaging Scheme and Local Atomic Descriptor for pK<sub>a</sub> Prediction Based on Density Functional TheoryHaoyu S Yu, Mark A Watson, Art D BochevarovJournal of Chemical Information and Modeling|May 10, 2019
Generation of Tautomers Using Micro-p K<sub>a</sub>'sMark A Watson, Haoyu S Yu, Art D BochevarovChemical Science|August 30, 2018
MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactionsHaoyu S Yu, Xiao He, Shaohong L Li, et al.Chemical Science|August 21, 2018
Correction: MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactionsHaoyu S Yu, Xiao He, Shaohong L Li, et al.Journal of Chemical Theory and Computation|December 13, 2018
Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric StatesCésar de Oliveira, Haoyu S Yu, Wei Chen, et al.Physical Chemistry Chemical Physics : PCCP|April 17, 2015
Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metalsHaoyu S Yu, Wenjing Zhang, Pragya Verma, et al.Proceedings of the National Academy of Sciences of the United States of America|July 26, 2017
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physicsYing Wang, Xinsheng Jin, Haoyu S Yu, et al.Pageof 2