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Yuezhi Mao, Ph.D. - Publications

Affiliations: 
2018- Chemistry Stanford University, Palo Alto, CA 
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46 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Pan X, Snyder R, Wang JN, Lander C, Wickizer C, Van R, Chesney A, Xue Y, Mao Y, Mei Y, Pu J, Shao Y. Training machine learning potentials for reactive systems: A Colab tutorial on basic models. Journal of Computational Chemistry. PMID 38082539 DOI: 10.1002/jcc.27269  0.443
2023 Pan X, Van R, Pu J, Nam K, Mao Y, Shao Y. Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions. Journal of Chemical Theory and Computation. PMID 37943896 DOI: 10.1021/acs.jctc.3c00973  0.456
2023 Chen MS, Mao Y, Snider A, Gupta P, Montoya-Castillo A, Zuehlsdorff TJ, Isborn CM, Markland TE. 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. 6610-6619. PMID 37459252 DOI: 10.1021/acs.jpclett.3c01444  0.78
2023 Yao S, Van R, Pan X, Park JH, Mao Y, Pu J, Mei Y, Shao Y. Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations. Rsc Advances. 13: 4565-4577. PMID 36760282 DOI: 10.1039/d2ra08180f  0.465
2023 Aldossary A, Gimferrer M, Mao Y, Hao H, Das AK, Salvador P, Head-Gordon T, Head-Gordon M. Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. The Journal of Physical Chemistry. A. PMID 36753558 DOI: 10.1021/acs.jpca.2c08061  0.457
2023 Eastman P, Behara PK, Dotson DL, Galvelis R, Herr JE, Horton JT, Mao Y, Chodera JD, Pritchard BP, Wang Y, De Fabritiis G, Markland TE. SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials. Scientific Data. 10: 11. PMID 36599873 DOI: 10.1038/s41597-022-01882-6  0.613
2022 Satalkar V, Benassi E, Mao Y, Pan X, Ran C, Chen X, Shao Y. Computational Investigation of Substituent Effects on the Fluorescence Wavelengths of Oxyluciferin Analogs. Journal of Photochemistry and Photobiology. a, Chemistry. 431. PMID 36407037 DOI: 10.1016/j.jphotochem.2022.114018  0.512
2022 Pei Z, Mao Y, Shao Y, Liang W. 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. The Journal of Chemical Physics. 157: 164110. PMID 36319412 DOI: 10.1063/5.0118205  0.509
2022 Fried SDE, Zheng C, Mao Y, Markland TE, Boxer SG. Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide versus Non-Amide Carbonyls. The Journal of Physical Chemistry. B. 126: 5876-5886. PMID 35901512 DOI: 10.1021/acs.jpcb.2c03095  0.603
2022 Liang W, Pei Z, Mao Y, Shao Y. 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: 210901. PMID 35676148 DOI: 10.1063/5.0088271  0.562
2022 Zheng C, Mao Y, Kozuch J, Atsango AO, Ji Z, Markland TE, Boxer SG. A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site. Nature Chemistry. PMID 35513508 DOI: 10.1038/s41557-022-00937-w  0.6
2022 Cunha LA, Hait D, Kang R, Mao Y, Head-Gordon M. Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy. The Journal of Physical Chemistry Letters. 13: 3438-3449. PMID 35412838 DOI: 10.1021/acs.jpclett.2c00578  0.475
2022 Yang J, Pei Z, Leon EC, Wickizer C, Weng B, Mao Y, Ou Q, Shao Y. Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient. The Journal of Chemical Physics. 156: 124104. PMID 35364897 DOI: 10.1063/5.0082386  0.481
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.499
2021 Yang J, Pei Z, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. 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. PMID 33876053 DOI: 10.1039/d1cp90057a  0.415
2021 Pei Z, Ou Q, Mao Y, Yang J, Lande A, Plasser F, Liang W, Shuai Z, Shao Y. 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. PMID 33705139 DOI: 10.1021/acs.jpclett.1c00094  0.527
2021 Mao Y, Loipersberger M, Horn PR, Das A, Demerdash O, Levine DS, Veccham SP, Head-Gordon T, Head-Gordon M. 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. PMID 33636998 DOI: 10.1146/annurev-physchem-090419-115149  0.514
2020 Mao Y, Loipersberger M, Kron KJ, Derrick JS, Chang CJ, Sharada SM, Head-Gordon M. Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO reduction catalysts. Chemical Science. 12: 1398-1414. PMID 34163903 DOI: 10.1039/d0sc05327a  0.524
2020 Mao Y, Montoya-Castillo A, Markland TE. Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer. The Journal of Chemical Physics. 153: 244111. PMID 33380087 DOI: 10.1063/5.0035593  0.785
2020 Veccham SP, Lee J, Mao Y, Horn PR, Head-Gordon M. A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies. Physical Chemistry Chemical Physics : Pccp. PMID 33355325 DOI: 10.1039/d0cp05852a  0.476
2020 Pei Z, Yang J, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations. Physical Chemistry Chemical Physics : Pccp. PMID 33216085 DOI: 10.1039/d0cp04207b  0.498
2020 Yang J, Pei Z, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations. Physical Chemistry Chemical Physics : Pccp. PMID 33170198 DOI: 10.1039/d0cp04206d  0.463
2020 Tao Y, Pei Z, Bellonzi N, Mao Y, Zou Z, Liang W, Yang Z, Shao Y. Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital Implementation. International Journal of Quantum Chemistry. 120. PMID 32773885 DOI: 10.1002/Qua.26123  0.479
2020 Mao Y, Levine DS, Loipersberger M, Horn PR, Head-Gordon M. Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals. Physical Chemistry Chemical Physics : Pccp. PMID 32510096 DOI: 10.1039/D0Cp01933J  0.557
2020 Kron KJ, Gomez SJ, Mao Y, Cave RJ, Mallikarjun Sharada S. Computational Analysis of Electron Transfer Kinetics for CO Reduction with Organic Photoredox Catalysts. The Journal of Physical Chemistry. A. PMID 32491858 DOI: 10.1021/Acs.Jpca.0C03065  0.747
2020 Loipersberger M, Mao Y, Head-Gordon M. Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties. Journal of Chemical Theory and Computation. PMID 31922759 DOI: 10.1021/Acs.Jctc.9B01168  0.525
2019 Mao Y, Montoya-Castillo A, Markland TE. Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals. The Journal of Chemical Physics. 151: 164114. PMID 31675855 DOI: 10.1063/1.5125275  0.799
2019 Loipersberger M, Lee J, Mao Y, Das AK, Ikeda K, Thirman J, Head-Gordon T, Head-Gordon M. 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 and Pyridine and Imidazole. The Journal of Physical Chemistry. A. PMID 31621324 DOI: 10.1021/Acs.Jpca.9B08586  0.54
2019 Mao Y, Head-Gordon M. Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis. The Journal of Physical Chemistry Letters. PMID 31241961 DOI: 10.1021/Acs.Jpclett.9B01203  0.492
2019 Tao Y, Pei Z, Bellonzi N, Mao Y, Zou Z, Liang W, Yang Z, Shao Y. Constructing spin‐adiabatic states for the modeling of spin‐crossing reactions. I. A shared‐orbital implementation International Journal of Quantum Chemistry. 120. DOI: 10.1002/qua.26123  0.397
2018 Mao Y, Head-Gordon M, Shao Y. Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis. Chemical Science. 9: 8598-8607. PMID 30568785 DOI: 10.1039/C8Sc02990C  0.652
2018 Mao Y, Ge Q, Horn PR, Head-Gordon M. On the characterization of charge-transfer effects in non-covalently bound molecular complexes. Journal of Chemical Theory and Computation. PMID 29614855 DOI: 10.1021/Acs.Jctc.7B01256  0.492
2018 Ge Q, Mao Y, Head-Gordon M. Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals. The Journal of Chemical Physics. 148: 064105. PMID 29448791 DOI: 10.1063/1.5017510  0.576
2018 Xie WJ, Cha S, Ohto T, Mizukami W, Mao Y, Wagner M, Bonn M, Hunger J, Nagata Y. Large Hydrogen-Bond Mismatch between TMAO and Urea Promotes Their Hydrophobic Association Chem. 4: 2615-2627. DOI: 10.1016/J.Chempr.2018.08.020  0.315
2017 Demerdash O, Mao Y, Liu T, Head-Gordon M, Head-Gordon T. Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations. The Journal of Chemical Physics. 147: 161721. PMID 29096520 DOI: 10.1063/1.4999905  0.52
2017 Mao Y, Shao Y, Dziedzic J, Skylaris CK, Head-Gordon T, Head-Gordon M. Performance of the AMOEBA water model in the vicinity of QM solutes: A diagnosis using energy decomposition analysis. Journal of Chemical Theory and Computation. PMID 28430427 DOI: 10.1021/Acs.Jctc.7B00089  0.65
2017 Mao Y, Horn PR, Head-Gordon M. Energy decomposition analysis in an adiabatic picture. Physical Chemistry Chemical Physics : Pccp. PMID 28176997 DOI: 10.1039/C6Cp08039A  0.554
2017 Ge Q, Mao Y, White AF, Epifanovsky E, Closser KD, Head-Gordon M. Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations. The Journal of Chemical Physics. 146: 044111. PMID 28147535 DOI: 10.1063/1.4973611  0.773
2016 Dziedzic J, Mao Y, Shao Y, Ponder J, Head-Gordon T, Head-Gordon M, Skylaris CK. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field. The Journal of Chemical Physics. 145: 124106. PMID 27782640 DOI: 10.1063/1.4962909  0.64
2016 Mao Y, Demerdash O, Head-Gordon M, Head-Gordon T. Assessing water-water and water-ion dimer interactions in the AMOEBA force field using energy decomposition analysis of electronic structure calculations. Journal of Chemical Theory and Computation. PMID 27709939 DOI: 10.1021/Acs.Jctc.6B00764  0.52
2016 Levine DS, Horn PR, Mao Y, Head-Gordon M. Variational Energy Decomposition Analysis of Chemical Bonding I: Spin-Pure Analysis of Single Bonds. Journal of Chemical Theory and Computation. PMID 27571026 DOI: 10.1021/Acs.Jctc.6B00571  0.558
2016 Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao Y, Margul DT, Swails JM, Zeng Q, Case DA, Eastman PK, Essex JW, Head-Gordon M, Pande VS, Ponder JW, et al. Advanced Potential Energy Surfaces for Molecular Simulation. The Journal of Physical Chemistry. B. PMID 27513316 DOI: 10.1021/Acs.Jpcb.6B06414  0.671
2016 Horn PR, Mao Y, Head-Gordon M. Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals. Physical Chemistry Chemical Physics : Pccp. PMID 27492057 DOI: 10.1039/C6Cp03784D  0.556
2016 Mao Y, Horn PR, Mardirossian N, Head-Gordon T, Skylaris CK, Head-Gordon M. 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. The Journal of Chemical Physics. 145: 044109. PMID 27475350 DOI: 10.1063/1.4959125  0.521
2016 Horn PR, Mao Y, Head-Gordon M. Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies. The Journal of Chemical Physics. 144: 114107. PMID 27004862 DOI: 10.1063/1.4942921  0.544
2015 Closser KD, Ge Q, Mao Y, Shao Y, Head-Gordon M. Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters. Journal of Chemical Theory and Computation. PMID 26609558 DOI: 10.1021/Acs.Jctc.5B00703  0.77
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