Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals PR Horn, Y Mao, M Head-Gordon Physical Chemistry Chemical Physics 18 (33), 23067-23079, 2016 | 132 | 2016 |

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies PR Horn, Y Mao, M Head-Gordon The Journal of chemical physics 144 (11), 114107, 2016 | 71 | 2016 |

Advanced Potential Energy Surfaces for Molecular Simulation A Albaugh, HA Boateng, RT Bradshaw, ON Demerdash, J Dziedzic, ... The Journal of Physical Chemistry B 120 (37), 9811-9832, 2016 | 60 | 2016 |

Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations Y Mao, O Demerdash, M Head-Gordon, T Head-Gordon Journal of Chemical Theory and Computation 12 (11), 5422-5437, 2016 | 49 | 2016 |

Energy decomposition analysis in an adiabatic picture Y Mao, PR Horn, M Head-Gordon Physical Chemistry Chemical Physics 19 (8), 5944-5958, 2017 | 39 | 2017 |

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field J Dziedzic, Y Mao, Y Shao, J Ponder, T Head-Gordon, M Head-Gordon, ... The Journal of Chemical Physics 145 (12), 124106, 2016 | 39 | 2016 |

Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds DS Levine, PR Horn, Y Mao, M Head-Gordon Journal of Chemical Theory and Computation 12 (10), 4812-4820, 2016 | 32 | 2016 |

On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes Y Mao, Q Ge, PR Horn, M Head-Gordon Journal of chemical theory and computation 14 (5), 2401-2417, 2018 | 30 | 2018 |

Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations O Demerdash, Y Mao, T Liu, M Head-Gordon, T Head-Gordon The Journal of Chemical Physics 147 (16), 161721, 2017 | 25 | 2017 |

Performance of the AMOEBA water model in the vicinity of QM solutes: A diagnosis using energy decomposition analysis Y Mao, Y Shao, J Dziedzic, CK Skylaris, T Head-Gordon, M Head-Gordon Journal of Chemical Theory and Computation 13 (5), 1963-1979, 2017 | 22 | 2017 |

Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis Y Mao, M Head-Gordon, Y Shao Chemical Science 9 (45), 8598-8607, 2018 | 17 | 2018 |

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation Y Mao, PR Horn, N Mardirossian, T Head-Gordon, CK Skylaris, ... The Journal of Chemical Physics 145 (4), 044109, 2016 | 16 | 2016 |

Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters KD Closser, Q Ge, Y Mao, Y Shao, M Head-Gordon Journal of chemical theory and computation 11 (12), 5791-5803, 2015 | 16 | 2015 |

Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals Q Ge, Y Mao, M Head-Gordon The Journal of Chemical Physics 148 (6), 064105, 2018 | 15 | 2018 |

Large Hydrogen-Bond Mismatch between TMAO and Urea Promotes Their Hydrophobic Association WJ Xie, S Cha, T Ohto, W Mizukami, Y Mao, M Wagner, M Bonn, J Hunger, ... Chem 4 (11), 2615-2627, 2018 | 13 | 2018 |

Simulating the absorption spectra of helium clusters (N= 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations Q Ge, Y Mao, AF White, E Epifanovsky, KD Closser, M Head-Gordon The Journal of Chemical Physics 146 (4), 044111, 2017 | 11 | 2017 |

Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis Y Mao, M Head-Gordon The journal of physical chemistry letters 10 (14), 3899-3905, 2019 | 8 | 2019 |

A cooperative hydrogen bonding system with a CH⋯ O hydrogen bond in ofloxacin X Gao, Y Liu, H Li, J Bian, Y Zhao, Y Cao, Y Mao, X Li, Y Xu, Y Ozaki, ... Journal of Molecular Structure 1040, 122-128, 2013 | 8 | 2013 |

Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and … M Loipersberger, J Lee, Y Mao, AK Das, K Ikeda, J Thirman, ... The Journal of Physical Chemistry A 123 (44), 9621-9633, 2019 | 6 | 2019 |

Variational Forward–Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties M Loipersberger, Y Mao, M Head-Gordon Journal of Chemical Theory and Computation 16 (2), 1073-1089, 2020 | 5 | 2020 |