Search

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

419

Downloads

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

295

Downloads

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

438

Downloads

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

803

Downloads

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

296

Downloads

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

185

Downloads

1

Citations

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

253

Downloads

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

743

Downloads

1

Citations

Physical Chemistry

Working Paper

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

Steven Fried, Chu Zheng, Yuezhi Mao, Thomas Markland, Steven Boxer

267

Downloads

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

415

Downloads

Refine Search

10 results in Yuezhi Mao in Authors: Yuezhi Mao

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

10 results in Authors: Yuezhi Mao