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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

Version 1 posted 08 October 2020

522

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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

Version 1 posted 24 August 2020

432

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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

Version 1 posted 24 January 2022

321

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Theoretical and Computational Chemistry

Working Paper

The Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models

Xiaoliang Pan, Ryan Snyder, Jia-Ning Wang, Chance Lander, Carly Wickizer, Richard Van, Andrew Chesney, Yuanfei Xue, Yuezhi Mao, Ye Mei, Jingzhi Pu, Yihan Shao

Version 1 posted 25 August 2023

645

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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

Version 1 posted 03 September 2021

996

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1

Citations

Physical Chemistry

Working Paper

Environment- and Conformation-Induced Frequency Shifts of C–D Vibrational Stark Probes in NAD(P)H Cofactors

Steven Fried, Srijit Mukherjee, Yuezhi Mao, Steven Boxer

Version 1 posted 26 August 2024

208

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Catalysis

Working Paper

Sulfonate group improves the solubility and electrocatalytic performance of Ru-based bda- and pda-type water oxidation catalysts under neutral conditions

Jake T. Kerkhof, Colton J. Breyer, Diane K. Smith, Yuezhi Mao, Douglas B. Grotjahn

Version 2 posted 22 May 2024

333

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Theoretical and Computational Chemistry

Working Paper

Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis

Jesse Di Censo, Chance Lander, Zheng Pei, Tien Le, G. T. Kusun Kalhara Gunasooriya, Bin Wang, Yuezhi Mao, Yihan Shao

Version 1 posted 15 October 2024

330

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Theoretical and Computational Chemistry

Working Paper

Demystifying hydridic hydrogen bonds using energy decomposition analysis

David W. Roberts, Yuezhi Mao

Version 1 posted 17 June 2024

215

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Physical Chemistry

Working Paper

Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments

Chu Zheng, Yuezhi Mao, Thomas E. Markland, Steven G. Boxer

Version 1 posted 18 December 2024

188

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Refine Search

20 results in Yuezhi Mao in Authors: Yuezhi Mao

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

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

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 Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models

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

Environment- and Conformation-Induced Frequency Shifts of C–D Vibrational Stark Probes in NAD(P)H Cofactors

Sulfonate group improves the solubility and electrocatalytic performance of Ru-based bda- and pda-type water oxidation catalysts under neutral conditions

Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis

Demystifying hydridic hydrogen bonds using energy decomposition analysis

Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments

20 results in Authors: Yuezhi Mao