Yuezhi Mao

Physics and AstronomyChemistryMaterials ScienceBiochemistry, Genetics and Molecular Biology

Pilot corpus only

This score is computed over theSindex pilot corpus and does not cover the full scientific literature. Scores are relative to papers we have ingested — papers, authors, and institutions outside the pilot are not represented. Methodology.

Top 2%percentile

3.3Author DataRank

Indexed papers

1in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Why this DataRank?

An author's DataRank is the sum of the DataRanks of all 1 indexed paper attributed to them. A prolific author with many moderate-impact papers can outrank one with a single high-impact paper.

Author scores recompute whenever paper DataRanks are refreshed, so this number lags the underlying paper scores by at most one batch run.

Read the full methodology →

The highest-impact dataset this researcher has shared, ranked by DataRank — the single contribution doing the most to lift their data-sharing standing.

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

Scientific Data(2023)10.1038/s41597-022-01882-6

Top 7%

3.3DataRank

Top 7%171 citations

Pavan Kumar Behara, David Dotson, Raimondas Galvelis, John E. Herr, Joshua T. Horton +7 more

Papers

Driven by 26 papers — median percentile 93. Top paper: “SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials”.

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

Scientific Data(2023)10.1038/s41597-022-01882-6

Top 7%

3.3DataRank

Top 7%171 citations

Pavan Kumar Behara, David Dotson, Raimondas Galvelis, John E. Herr, Joshua T. Horton +7 more

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

Nature Chemistry(2022)10.1038/s41557-022-00937-w

N/A

2.4DataRank · unranked

82 citations

Yuezhi Mao, Jacek Kozuch, Austin O. Atsango, Zhe Ji, Thomas E. Markland +2 more

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

ChemRxiv(2020)10.26434/chemrxiv.12808415.v1

N/A

0DataRank · unranked

1 citations

Zheng Pei, Jingheng Deng, Qin Wu, Yuezhi Mao, Zhibo Yang +5 more

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

ChemRxiv(2020)10.26434/chemrxiv.12808526.v1

N/A

0DataRank · unranked

0 citations

Junjie Yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang +5 more

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

ChemRxiv(2020)10.26434/chemrxiv.12808526

N/A

0DataRank · unranked

0 citations

Junjie Yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang +5 more

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

ChemRxiv(2020)10.26434/chemrxiv.12808415

N/A

0DataRank · unranked

0 citations

Zheng Pei, Jingheng Deng, Qin Wu, Yuezhi Mao, Zhibo Yang +5 more

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

The Journal of Chemical Physics(2021)10.1063/5.0055522

N/A

0DataRank · unranked

1356 citations

Andrew T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian +95 more

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

(2021)10.33774/chemrxiv-2021-578vg

N/A

0DataRank · unranked

1 citations

Yuezhi Mao, Jacek Kozuch, Austin O. Atsango, Zhe Ji, Thomas E. Markland +2 more

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

ChemRxiv(2021)10.26434/chemrxiv-2021-lf5m2

N/A

0DataRank · unranked

0 citations

Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao +3 more

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

The Journal of Chemical Physics(2022)10.1063/5.0082386

N/A

0DataRank · unranked

31 citations

Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao +3 more

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

The Journal of Physical Chemistry B(2022)10.1021/acs.jpcb.2c03095

N/A

0DataRank · unranked

16 citations

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

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

ChemRxiv(2022)10.26434/chemrxiv-2022-dwdp4

N/A

0DataRank · unranked

1 citations

Yuezhi Mao, Yihan Shao, WanZhen Liang, Zheng Pei

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

ChemRxiv(2022)10.26434/chemrxiv-2021-lf5m2-v2

N/A

0DataRank · unranked

0 citations

Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao +3 more

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

ChemRxiv(2022)10.26434/chemrxiv-2022-f01l4

N/A

0DataRank · unranked

0 citations

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

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

RSC Advances(2023)10.1039/d2ra08180f

N/A

0DataRank · unranked

31 citations

Richard Van, Xiaoliang Pan, Ji Hwan Park, Yuezhi Mao, Jingzhi Pu +3 more

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

Journal of Chemical Theory and Computation(2023)10.1021/acs.jctc.3c00973

N/A

0DataRank · unranked

10 citations

Richard Van, Jingzhi Pu, Kwangho Nam, Yuezhi Mao, Yihan Shao +1 more

Training machine learning potentials for reactive systems: A Colab tutorial on basic models

Journal of Computational Chemistry(2023)10.1002/jcc.27269

N/A

0DataRank · unranked

9 citations

Ryan Snyder, Jianing Wang, Chance Lander, Carly Wickizer, Richard Van +7 more

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

ChemRxiv(2023)10.26434/chemrxiv-2023-545gw

N/A

0DataRank · unranked

2 citations

Ryan Snyder, Jianing Wang, Chance Lander, Carly Wickizer, Richard Van +7 more

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

ChemRxiv(2023)10.26434/chemrxiv-2023-mrm25

N/A

0DataRank · unranked

0 citations

Richard Van, Jingzhi Pu, Kwangho Nam, Yuezhi Mao, Yihan Shao +1 more

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

The Journal of Physical Chemistry Letters(2024)10.1021/acs.jpclett.4c02497

N/A

0DataRank · unranked

1 citations

Srijit Mukherjee, Yuezhi Mao, Steven G. Boxer, Steven D.E. Fried

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

ChemRxiv(2024)10.26434/chemrxiv-2024-7vg64

N/A

0DataRank · unranked

1 citations

Srijit Mukherjee, Yuezhi Mao, Steven G. Boxer, Steven D.E. Fried

On the Entanglement of Chromophore and Solvent Orbitals

ChemRxiv(2024)10.26434/chemrxiv-2024-zqbjt

N/A

0DataRank · unranked

0 citations

Zheng Pei, Kim Ngan Huynh, Junjie Yang, Xiaoliang Pan, Binju Wang +3 more

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

ChemRxiv(2024)10.26434/chemrxiv-2024-l18f5

N/A

0DataRank · unranked

0 citations

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

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

Physical Chemistry Chemical Physics(2020)10.1039/d0cp04206d

N/A

0DataRank · unranked

21 citations

Zheng Pei, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang +5 more

On the entanglement of chromophore and solvent orbitals

The Journal of Chemical Physics(2025)10.1063/5.0242844

N/A

0DataRank · unranked

5 citations

Zheng Pei, Kim Ngan Huynh, Junjie Yang, Xiaoliang Pan, Binju Wang +3 more

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

Physical Chemistry Chemical Physics(2020)10.1039/d0cp04207b

N/A

0DataRank · unranked

16 citations

Junjie Yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang +5 more

Yuezhi Mao

Indexed papers

Top data-sharing exemplar

Papers