Yuezhi Mao, Ph.D.

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2018- Chemistry Stanford University, Palo Alto, CA 
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"Yuezhi Mao"
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Epifanovsky E, Gilbert ATB, Feng X, et al. (2021) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801
Yang J, Pei Z, Deng J, et al. (2021) Correction: Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations. Physical Chemistry Chemical Physics : Pccp. 23: 8936
Pei Z, Ou Q, Mao Y, et al. (2021) Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies. The Journal of Physical Chemistry Letters. 2712-2720
Mao Y, Loipersberger M, Horn PR, et al. (2021) From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis. Annual Review of Physical Chemistry
Mao Y, Loipersberger M, Kron KJ, et al. (2020) Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO reduction catalysts. Chemical Science. 12: 1398-1414
Mao Y, Montoya-Castillo A, Markland TE. (2020) Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer. The Journal of Chemical Physics. 153: 244111
Veccham SP, Lee J, Mao Y, et al. (2020) A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies. Physical Chemistry Chemical Physics : Pccp
Pei Z, Yang J, Deng J, et al. (2020) Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations. Physical Chemistry Chemical Physics : Pccp
Yang J, Pei Z, Deng J, et al. (2020) Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations. Physical Chemistry Chemical Physics : Pccp
Tao Y, Pei Z, Bellonzi N, et al. (2020) Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital Implementation. International Journal of Quantum Chemistry. 120
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