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Physical Chemistry Chemical Physics : PCCP|June 25, 2025
Probing "hydridic hydrogen bonds" using energy decomposition analysis based on absolutely localized molecular orbitalsDavid W Roberts, Yuezhi MaoThe Journal of Physical Chemistry Letters|June 27, 2019
Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition AnalysisYuezhi Mao, Martin Head-GordonCommunications Chemistry|January 30, 2026
Ultrafast solvent-to-solute proton transfer mediated by intermolecular coherent vibrationsRamesh Jarupula, Yuezhi Mao, Haiwang YongThe Journal of Chemical Physics|February 17, 2018
Energy decomposition analysis for exciplexes using absolutely localized molecular orbitalsQinghui Ge, Yuezhi Mao, Martin Head-GordonJournal of Chemical Theory and Computation|January 11, 2020
Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular PropertiesMatthias Loipersberger, Yuezhi Mao, Martin Head-GordonChemical Science|December 21, 2018
Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysisYuezhi Mao, Martin Head-Gordon, Yihan ShaoPhysical Chemistry Chemical Physics : PCCP|August 6, 2016
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitalsPaul R Horn, Yuezhi Mao, Martin Head-GordonThe Journal of Chemical Physics|November 3, 2019
Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitalsYuezhi Mao, Andrés Montoya-Castillo, Thomas E MarklandThe Journal of Chemical Physics|December 31, 2020
Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transferYuezhi Mao, Andrés Montoya-Castillo, Thomas E MarklandPhysical Chemistry Chemical Physics : PCCP|February 9, 2017
Energy decomposition analysis in an adiabatic pictureYuezhi Mao, Paul R Horn, Martin Head-GordonPageof 32