Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of Chemical Physics 155 (8), 084801, 2021 | 690 | 2021 |

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 | 319 | 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 | 161 | 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 | 96 | 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 | 85 | 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 | 73 | 2016 |

Energy decomposition analysis in an adiabatic picture Y Mao, PR Horn, M Head-Gordon Physical Chemistry Chemical Physics 19 (8), 5944-5958, 2017 | 69 | 2017 |

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis Y Mao, M Loipersberger, PR Horn, A Das, O Demerdash, DS Levine, ... Annual Review of Physical Chemistry 72, 641-666, 2021 | 68 | 2021 |

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 | 61 | 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 | 58 | 2018 |

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 | 57 | 2018 |

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials P Eastman, PK Behara, DL Dotson, R Galvelis, JE Herr, JT Horton, Y Mao, ... Scientific Data 10 (1), 11, 2023 | 51 | 2023 |

Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts Y Mao, M Loipersberger, KJ Kron, JS Derrick, CJ Chang, SM Sharada, ... Chemical Science 12, 1398-1414, 2021 | 47 | 2021 |

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 | 47 | 2017 |

A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site C Zheng, Y Mao, J Kozuch, AO Atsango, Z Ji, TE Markland, SG Boxer Nature Chemistry 14 (8), 891-897, 2022 | 41 | 2022 |

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 | 40 | 2018 |

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 | 40 | 2017 |

Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy LA Cunha, D Hait, R Kang, Y Mao, M Head-Gordon The Journal of Physical Chemistry Letters 13 (15), 3438-3449, 2022 | 37 | 2022 |

Elucidating the electronic structure of a delayed fluorescence emitter via orbital interactions, excitation energy components, charge-transfer numbers, and vibrational … Z Pei, Q Ou, Y Mao, J Yang, A Lande, F Plasser, W Liang, Z Shuai, ... The Journal of Physical Chemistry Letters 12 (11), 2712-2720, 2021 | 36 | 2021 |

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 | 35 | 2019 |