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The Journal of Chemical Physics|November 1, 2022
Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipolesZheng Pei, Yuezhi Mao, Yihan Shao, et al.The Journal of Chemical Physics|June 8, 2022
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challengesWanZhen Liang, Zheng Pei, Yuezhi Mao, et al.The Journal of Chemical Physics|March 24, 2016
Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energiesPaul R Horn, Yuezhi Mao, Martin Head-GordonJournal of Chemical Theory and Computation|April 5, 2018
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular ComplexesYuezhi Mao, Qinghui Ge, Paul R Horn, et al.Journal of the American Chemical Society|February 10, 2025
Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation EnvironmentsChu Zheng, Yuezhi Mao, Thomas E Markland, et al.Journal of Chemical Theory and Computation|October 7, 2016
Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure CalculationsYuezhi Mao, Omar Demerdash, Martin Head-Gordon, et al.The Journal of Physical Chemistry Letters|April 22, 2024
Environmentally Driven Symmetry Breaking Quenches Dual Fluorescence in ProflavineKye E Hunter, Yuezhi Mao, Alex W Chin, et al.The Journal of Physical Chemistry Letters|October 22, 2024
Environment- and Conformation-Induced Frequency Shifts of C-D Vibrational Stark Probes in NAD(P)H CofactorsSteven D E Fried, Srijit Mukherjee, Yuezhi Mao, et al.Contact Dermatitis|November 8, 2023
Skin sensitization data for methyl esters of sulphonic acids-Corrections to published databases requiredDavid W RobertsCritical Reviews in Toxicology|December 21, 2022
Peptide reactivity assays for skin sensitisation - scope and limitationsDavid W RobertsPageof 32