Yuezhi Mao

发表

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.

Paul R. Horn, M. Head‐Gordon, T. Head-Gordon, 2016, The Journal of chemical physics.

Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals.

Martin Head-Gordon, Yuezhi Mao, Paul R. Horn, 2016, Physical chemistry chemical physics : PCCP.

Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.

M. Head‐Gordon, T. Head-Gordon, O. Demerdash, 2017, The Journal of chemical physics.

A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies.

Paul R. Horn, Joonho Lee, M. Head‐Gordon, 2020, Physical chemistry chemical physics : PCCP.

Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital Implementation.

Y. Shao, W. Liang, Zhibo Yang, 2020, International journal of quantum chemistry.

Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis.

M. Head‐Gordon, Yuezhi Mao, 2019, The journal of physical chemistry letters.

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis.

M. Head‐Gordon, T. Head-Gordon, Y. Shao, 2017, Journal of chemical theory and computation.

Energy decomposition analysis in an adiabatic picture.

Paul R. Horn, M. Head‐Gordon, Yuezhi Mao, 2017, Physical chemistry chemical physics : PCCP.

Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations.

M. Head‐Gordon, T. Head-Gordon, O. Demerdash, 2016, Journal of chemical theory and computation.

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

Y. Shao, W. Liang, C. Aikens, 2020 .

A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site

Thomas E. Markland, S. Boxer, Yuezhi Mao, 2022, Nature Chemistry.

Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts

Christopher J. Chang, Jeffrey S Derrick, M. Head‐Gordon, 2020, Chemical science.

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis.

Daniel S. Levine, Paul R. Horn, M. Head‐Gordon, 2021, Annual review of physical chemistry.

Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties.

M. Head‐Gordon, Yuezhi Mao, Matthias Loipersberger, 2019, Journal of chemical theory and computation.

Computational Investigation of Substituent Effects on the Fluorescence Wavelengths of Oxyluciferin Analogs.

Y. Shao, Chongzhao Ran, E. Benassi, 2022, Journal of photochemistry and photobiology. A, Chemistry.

Computational Analysis of Electron Transfer Kinetics for CO2 Reduction with Organic Photoredox Catalysts.

Yuezhi Mao, Shaama Mallikarjun Sharada, Kareesa J. Kron, 2020, The journal of physical chemistry. A.

Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital Implementation.

Y. Shao, W. Liang, Zhibo Yang, 2019, International journal of quantum chemistry.

Probing Intermolecular Interactions Involving Radicals with a Second Generation Energy Decomposition Analysis Using Absolutely Localized Molecular Orbitals

Daniel S. Levine, Yuezhi Mao, Matthias Loipersberger, 2020 .

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 dipoles.

Y. Shao, W. Liang, Yuezhi Mao, 2022, The Journal of chemical physics.

Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide versus Non-Amide Carbonyls.

S. Boxer, Yuezhi Mao, S. Fried, 2022, The journal of physical chemistry. B.

A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site

S. Boxer, Yuezhi Mao, Chu Zheng, 2022, Nature Chemistry.

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations.

Y. Shao, W. Liang, C. Aikens, 2020, Physical chemistry chemical physics : PCCP.

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

Y. Shao, W. Liang, C. Aikens, 2020 .

Analysis and Visualization of Energy Densities. I. Insights from Real-Time Time-Dependent Density Functional Theory

Y. Shao, C. Aikens, Qin Wu, 2020 .

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient.

Y. Shao, Yuezhi Mao, Q. Ou, 2021, The Journal of chemical physics.

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

Benjamin P. Pritchard, David L. Dotson, John E. Herr, 2022, Scientific Data.

Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy.

Leonardo A Cunha, M. Head‐Gordon, D. Hait, 2021, The journal of physical chemistry letters.

Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations

Y. Shao, J. Pu, Yuezhi Mao, 2023, RSC advances.

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Daniel S. Levine, Run R. Li, K. B. Whaley, 2021, The Journal of chemical physics.

Large Hydrogen-Bond Mismatch between TMAO and Urea Promotes Their Hydrophobic Association

M. Bonn, W. Xie, Yuki Nagata, 2018, Chem.

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.

Joonho Lee, M. Head‐Gordon, Yuezhi Mao, 2019, The journal of physical chemistry. A.

Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc02990c

M. Head‐Gordon, Y. Shao, Yuezhi Mao, 2018, Chemical science.

Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals.

M. Head‐Gordon, Yuezhi Mao, Qinghui Ge, 2018, The Journal of chemical physics.

Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations.

M. Head‐Gordon, K. D. Closser, E. Epifanovsky, 2017, The Journal of chemical physics.

Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters.

M. Head‐Gordon, Y. Shao, K. D. Closser, 2015, Journal of chemical theory and computation.

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations.

Y. Shao, W. Liang, C. Aikens, 2020, Physical chemistry chemical physics : PCCP.

Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds.

Daniel S. Levine, M. Head‐Gordon, Yuezhi Mao, 2016, Journal of chemical theory and computation.

Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals.

Daniel S. Levine, M. Head‐Gordon, Yuezhi Mao, 2020, Physical chemistry chemical physics : PCCP.

Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals.

Yuezhi Mao, Andrés Montoya-Castillo, T. Markland, 2019, The Journal of chemical physics.

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies.

Martin Head-Gordon, Yuezhi Mao, M. Head‐Gordon, 2016, The Journal of chemical physics.

Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges.

Y. Shao, Yuezhi Mao, Zheng Pei, 2022, The Journal of chemical physics.

Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies.

F. Plasser, Y. Shao, W. Liang, 2021, The journal of physical chemistry letters.

Advanced Potential Energy Surfaces for Molecular Simulation.

Jonathan W Essex, Qiao Zeng, Jay W Ponder, 2016, The journal of physical chemistry. B.

Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions.

M. Head‐Gordon, Abdulrahman Aldossary, P. Salvador, 2023, The journal of physical chemistry. A.

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.

Yihan Shao, Chris-Kriton Skylaris, Jacek Dziedzic, 2016, The Journal of chemical physics.

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.

C. Isborn, T. Zuehlsdorff, Yuezhi Mao, 2023, The journal of physical chemistry letters.

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis.

M. Head‐Gordon, Y. Shao, Chris-Kriton Skylaris, 2017, Journal of chemical theory and computation.

Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds.

Daniel S. Levine, M. Head‐Gordon, Yuezhi Mao, 2016, Journal of chemical theory and computation.

Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis

M. Head‐Gordon, Y. Shao, Yuezhi Mao, 2018, Chemical science.

Energy decomposition analysis in an adiabatic picture.

M. Head‐Gordon, Yuezhi Mao, P. Horn, 2017, Physical chemistry chemical physics : PCCP.

Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions.

Y. Shao, J. Pu, Yuezhi Mao, 2023, Journal of chemical theory and computation.