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The Journal of Chemical Physics|February 3, 2017
Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitationsQinghui Ge, Yuezhi Mao, Alec F White, et al.
The Journal of Chemical Physics|August 1, 2016
Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementationYuezhi Mao, Paul R Horn, Narbe Mardirossian, et al.
International Journal of Quantum Chemistry|August 11, 2020
Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital ImplementationYunwen Tao, Zheng Pei, Nicole Bellonzi, et al.
The Journal of Chemical Physics|February 10, 2025
On the entanglement of chromophore and solvent orbitalsXinwei Ji, Zheng Pei, Kim Ngan Huynh, et al.
The Journal of Chemical Physics|April 2, 2022
Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradientJunjie Yang, Zheng Pei, Erick Calderon Leon, et al.
Nature Chemistry|May 5, 2022
A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active siteChu Zheng, Yuezhi Mao, Jacek Kozuch, et al.
RSC Advances|February 10, 2023
Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulationsSongyuan Yao, Richard Van, Xiaoliang Pan, et al.
The Journal of Chemical Physics|October 27, 2016
TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force fieldJacek Dziedzic, Yuezhi Mao, Yihan Shao, et al.
ACS Catalysis|April 6, 2026
A Rh(II) Catalyzed Atropisomer Selective Ring Expansion of 3-Aryl Indoles to 4-Aryl QuinolinesMariami Basilaia, Ryan Zanolini, Nilay Kanova Dogan, et al.
The Journal of Physical Chemistry. A|October 18, 2019
Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO<sub>2</sub><sup>-</sup>· and Pyridine and ImidazoleMatthias Loipersberger, Joonho Lee, Yuezhi Mao, et al.
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