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Theoretical and Computational Chemistry

Working Paper

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

Yunwen Tao, Zheng Pei, Nicole Bellonzi, Yuezhi Mao, zhu zou, Wanzhen Liang, Zhibo Yang, Yihan Shao

831

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Theoretical and Computational Chemistry

Working Paper

Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts

Yuezhi Mao, Matthias Loipersberger, Kareesa Kron, Jeffrey Derrick, Christopher Chang, Shaama Mallikarjun Sharada, Martin Head-Gordon

305

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Physical Chemistry

Working Paper

Electric field orientations in solution and enzyme active site revealed by a two-directional vibrational probe

Chu Zheng, Yuezhi Mao, Jacek Kozuch, Austin Atsango, Zhe Ji, Thomas Markland, Steven Boxer

826

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1

Citations

Theoretical and Computational Chemistry

Working Paper

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

Zheng Pei, Yuezhi Mao, Yihan Shao, Wanzhen Liang

209

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Theoretical and Computational Chemistry

Working Paper

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

Juejie Yang, Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao, Qi Ou, YIhan Shao

276

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Theoretical and Computational Chemistry

Working Paper

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

junjie yang, Zheng Pei, Jingheng Deng, Qin Wu, Yuezhi Mao, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

307

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1

Citations

Theoretical and Computational Chemistry

Working Paper

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

Zheng Pei, junjie yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

451

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Theoretical and Computational Chemistry

Working Paper

Force Decomposition Analysis: A method to decompose intermolecular forces into physically relevant component contributions

Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K. Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon

471

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Theoretical and Computational Chemistry

Working Paper

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

Matthias Loipersberger, Yuezhi Mao, Martin Head-Gordon

429

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Theoretical and Computational Chemistry

Working Paper

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

Xiaoliang Pan, Richard Van, Jingzhi Pu, Kwangho Nam, Yuezhi Mao, Yihan Shao

167

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Refine Search

12 results in Yuezhi Mao in Authors: Yuezhi Mao

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

Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts

Electric field orientations in solution and enzyme active site revealed by a two-directional vibrational probe

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

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

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

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

Force Decomposition Analysis: A method to decompose intermolecular forces into physically relevant component contributions

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

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

12 results in Authors: Yuezhi Mao