Yuezhi Mao

ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 29

Top Venues

Scientific data

The journal of physical chemistry letters

Journal of chemical theory and computation

The Journal of chemical physics

Stanford University

University of California Berkeley (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Stanford University Feb 26o 2018

United States

Postdoctoral Scholar :: Department of Chemistry

Education History

University of California Berkeley Aug 20o 2012 - Dec 15o 2017

United States

PHD :: Department of Chemistry

Publications

Peter Eastman, Pavan Kumar Behara, David L Dotson, Raimondas Galvelis, John E Herr, Joshua T Horton, Yuezhi Mao, John D Chodera, Benjamin P Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E Markland
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials. Scientific data 10 (1) (2023)
Songyuan Yao, Richard Van, Xiaoliang Pan, Ji Hwan Park, Yuezhi Mao, Jingzhi Pu, Ye Mei, Yihan Shao
Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations. RSC advances 13 (7) (2023)
Peter Eastman, Pavan Kumar Behara, David L Dotson, Raimondas Galvelis, John E Herr, Joshua T Horton, Yuezhi Mao, John D Chodera, Benjamin P Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E Markland
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials. Scientific data 10 (1) (2023)
Xiaoliang Pan, Richard Van, Jingzhi Pu, Kwangho Nam, Yuezhi Mao, Yihan Shao
Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions. Journal of chemical theory and computation (2023)
Peter Eastman, Pavan Kumar Behara, David L Dotson, Raimondas Galvelis, John E Herr, Joshua T Horton, Yuezhi Mao, John D Chodera, Benjamin P Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E Markland
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials. Scientific data 10 (1) (2023)
Peter Eastman, Pavan Kumar Behara, David L Dotson, Raimondas Galvelis, John E Herr, Joshua T Horton, Yuezhi Mao, John D Chodera, Benjamin P Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E Markland
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials. Scientific data 10 (1) (2023)
Michael S Chen, Yuezhi Mao, Andrew Snider, Prachi Gupta, Andrés Montoya-Castillo, Tim J Zuehlsdorff, Christine M Isborn, Thomas E Markland
Elucidating the Role of Hydrogen Bonding in the Optical Spectroscopy of the Solvated Green Fluorescent Protein Chromophore: Using Machine Learning to Establish the Importance of High-Level Electronic Structure. The journal of physical chemistry letters (2023)
Songyuan Yao, Richard Van, Xiaoliang Pan, Ji Hwan Park, Yuezhi Mao, Jingzhi Pu, Ye Mei, Yihan Shao
Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations. RSC advances 13 (7) (2023)
Peter Eastman, Pavan Kumar Behara, David L Dotson, Raimondas Galvelis, John E Herr, Joshua T Horton, Yuezhi Mao, John D Chodera, Benjamin P Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E Markland
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials. Scientific data 10 (1) (2023)
Peter Eastman, Pavan Kumar Behara, David L Dotson, Raimondas Galvelis, John E Herr, Joshua T Horton, Yuezhi Mao, John D Chodera, Benjamin P Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E Markland
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials. Scientific data 10 (1) (2023)
Songyuan Yao, Richard Van, Xiaoliang Pan, Ji Hwan Park, Yuezhi Mao, Jingzhi Pu, Ye Mei, Yihan Shao
Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations. RSC advances 13 (7) (2023)
Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. The journal of physical chemistry. A (2023)
Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. The journal of physical chemistry. A 127 (7) (2023)
WanZhen Liang, Zheng Pei, Yuezhi Mao, Yihan Shao
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges. The Journal of chemical physics 156 (21) (2022)
Steven D E Fried, Chu Zheng, Yuezhi Mao, Thomas E Markland, Steven G Boxer
Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide versus Non-Amide Carbonyls. The journal of physical chemistry. B 126 (31) (2022)
Chu Zheng, Yuezhi Mao, Jacek Kozuch, Austin O Atsango, Zhe Ji, Thomas E Markland, Steven G Boxer
A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site. Nature chemistry 14 (8) (2022)
Leonardo A Cunha, Diptarka Hait, Richard Kang, Yuezhi Mao, Martin Head-Gordon
Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy. The journal of physical chemistry letters 13 (15) (2022)
Srimukh Prasad Veccham, Joonho Lee, Yuezhi Mao, Paul R Horn, Martin Head-Gordon
A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies. Physical chemistry chemical physics : PCCP 23 (2) (2021)
Zheng Pei, Qi Ou, Yuezhi Mao, Junjie Yang, Aurélien de la Lande, Felix Plasser, WanZhen Liang, Zhigang Shuai, Yihan Shao
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 12 (11) (2021)
Yuezhi Mao, Andrés Montoya-Castillo, Thomas E Markland
Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer. The Journal of chemical physics 153 (24) (2021)
Matthias Loipersberger, Yuezhi Mao, Martin Head-Gordon
Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties. Journal of chemical theory and computation 16 (2) (2020)
Yuezhi Mao, Matthias Loipersberger, Kareesa J Kron, Jeffrey S Derrick, Christopher J Chang, Shaama Mallikarjun Sharada, Martin Head-Gordon
Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts. Chemical science 12 (4) (2020)
Yuezhi Mao, Martin Head-Gordon
Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis. The journal of physical chemistry letters 10 (14) (2019)
Yuezhi Mao, Andrés Montoya-Castillo, Thomas E Markland
Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals. The Journal of chemical physics 151 (16) (2019)
Matthias Loipersberger, Joonho Lee, Yuezhi Mao, Akshaya K Das, Kevin Ikeda, Jonathan Thirman, Teresa Head-Gordon, Martin Head-Gordon
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 CO2-· and Pyridine and Imidazole. The journal of physical chemistry. A 123 (44) (2019)
Yuezhi Mao, Qinghui Ge, Paul R Horn, Martin Head-Gordon
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes. Journal of chemical theory and computation 14 (5) (2018)
Yuezhi Mao, Martin Head-Gordon, Yihan Shao
Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis. Chemical science 9 (45) (2018)
Yuezhi Mao, Paul R Horn, Martin Head-Gordon
Energy decomposition analysis in an adiabatic picture. Physical chemistry chemical physics : PCCP 19 (8) (2018)
Yuezhi Mao, Yihan Shao, Jacek Dziedzic, Chris-Kriton Skylaris, Teresa Head-Gordon, Martin Head-Gordon
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis. Journal of chemical theory and computation 13 (5) (2017)

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Publication Activity (10 Years)

Top Topics

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Yuezhi Mao