Yuezhi Mao
Yuezhi Mao
Postdoc, Stanford University; PhD, University of California, Berkeley
Verified email at stanford.edu
Title
Cited by
Cited by
Year
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
1322016
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
712016
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
602016
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
492016
Energy decomposition analysis in an adiabatic picture
Y Mao, PR Horn, M Head-Gordon
Physical Chemistry Chemical Physics 19 (8), 5944-5958, 2017
392017
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
392016
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
322016
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
302018
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
252017
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
222017
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
172018
Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation
Y Mao, PR Horn, N Mardirossian, T Head-Gordon, CK Skylaris, ...
The Journal of Chemical Physics 145 (4), 044109, 2016
162016
Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters
KD Closser, Q Ge, Y Mao, Y Shao, M Head-Gordon
Journal of chemical theory and computation 11 (12), 5791-5803, 2015
162015
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
152018
Large Hydrogen-Bond Mismatch between TMAO and Urea Promotes Their Hydrophobic Association
WJ Xie, S Cha, T Ohto, W Mizukami, Y Mao, M Wagner, M Bonn, J Hunger, ...
Chem 4 (11), 2615-2627, 2018
132018
Simulating the absorption spectra of helium clusters (N= 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations
Q Ge, Y Mao, AF White, E Epifanovsky, KD Closser, M Head-Gordon
The Journal of Chemical Physics 146 (4), 044111, 2017
112017
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
82019
A cooperative hydrogen bonding system with a CH⋯ O hydrogen bond in ofloxacin
X Gao, Y Liu, H Li, J Bian, Y Zhao, Y Cao, Y Mao, X Li, Y Xu, Y Ozaki, ...
Journal of Molecular Structure 1040, 122-128, 2013
82013
Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and …
M Loipersberger, J Lee, Y Mao, AK Das, K Ikeda, J Thirman, ...
The Journal of Physical Chemistry A 123 (44), 9621-9633, 2019
62019
Variational Forward–Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties
M Loipersberger, Y Mao, M Head-Gordon
Journal of Chemical Theory and Computation 16 (2), 1073-1089, 2020
52020
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Articles 1–20