Jiali Gao

Also affiliated with University of Shanghai for Science and Technology, Peking University, University of Minnesota System, Pittsburgh Supercomputing Center, Shenzhen Bay Laboratory, Peking University Shenzhen Hospital

Physics and AstronomyBiochemistry, Genetics and Molecular BiologyChemistryMaterials Science

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 100%percentile

0Author DataRank

Indexed papers

0in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Papers

Driven by 32 papers. Top paper: “Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions”.

Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions

Proceedings of the National Academy of Sciences(2020)10.1073/pnas.2008209117

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0DataRank · unranked

364 citations

Meiyi Liu, Jiali Gao, Yingjie Wang

Block-Localized Excitation for Excimer Complex and Diabatic Coupling

Journal of Chemical Theory and Computation(2020)10.1021/acs.jctc.0c01015

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0DataRank · unranked

33 citations

Christian Hettich, Qiang Shi, Jiali Gao, Peng Bao

A leap in quantum efficiency through light harvesting in photoreceptor UVR8

Nature Communications(2020)10.1038/s41467-020-17838-6

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0DataRank · unranked

32 citations

Haisheng Ren, Mainak Kundu, Zheyun Liu, Frank Zhong, Lijuan Wang +3 more

Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO2 Capture in Dimethylformamide and in Water

Journal of the American Chemical Society(2020)10.1021/jacs.0c12414

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0DataRank · unranked

24 citations

Bach T. Nguyen, John P. Richard, Ronald Kluger, Jiali Gao, Shaoyuan Zhou

Is Disrupted Nucleotide-Substrate Cooperativity a Common Trait for Cushing's Syndrome Driving Mutations of Protein Kinase A?

Journal of Molecular Biology(2021)10.1016/j.jmb.2021.167123

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0DataRank · unranked

25 citations

Yingjie Wang, Cristina Olivieri, Manu Veliparambil Subrahmanian, Jiali Gao, David Bernlohr +4 more

Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states

npj Computational Materials(2021)10.1038/s41524-021-00624-3

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0DataRank · unranked

25 citations

Christian Hettich, Xin Chen, Jiali Gao, Ruoqi Zhao

Conserved Conformational Hierarchy across Functionally Divergent Glycosyltransferases of the GT-B Structural Superfamily as Determined from Microsecond Molecular Dynamics

International Journal of Molecular Sciences(2021)10.3390/ijms22094619

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0DataRank · unranked

15 citations

Megin E. Nguyen, Jozafina Milicaj, Bakar A. Hassan, Frank J. Tucci, Ramaiah Muthyala +4 more

Correction to “Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO2 Capture in Dimethylformamide and in Water”

Journal of the American Chemical Society(2021)10.1021/jacs.1c03001

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0DataRank · unranked

0 citations

Bach T. Nguyen, John P. Richard, Ronald Kluger, Jiali Gao, Shaoyuan Zhou

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Physical Chemistry Chemical Physics(2022)10.1039/d2cp02827a

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0DataRank · unranked

273 citations

Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov +65 more

Fundamental Variable and Density Representation in Multistate DFT for Excited States

Journal of Chemical Theory and Computation(2022)10.1021/acs.jctc.2c00859

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0DataRank · unranked

21 citations

Jiali Gao, Yangyi Lu

Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory

Journal of Chemical Theory and Computation(2022)10.1021/acs.jctc.2c00908

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0DataRank · unranked

18 citations

Ruoqi Zhao, Jun Zhang, Meiyi Liu, Jiali Gao, Yangyi Lu

Origin of thiocyanate spectral shifts in water and organic solvents

The Journal of Chemical Physics(2022)10.1063/5.0082969

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0DataRank · unranked

16 citations

Joseph C. Shirley, Euihyun Lee, Adam Grofe, Hui Li, Carlos R. Baiz +2 more

Dynamics and mechanism of dimer dissociation of photoreceptor UVR8

Nature Communications(2022)10.1038/s41467-021-27756-w

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0DataRank · unranked

17 citations

Zheyun Liu, Haisheng Ren, Mainak Kundu, Frank W. Zhong, Lijuan Wang +3 more

The Age of Direct Chemical Dynamics

Accounts of Chemical Research(2022)10.1021/acs.accounts.2c00021

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0DataRank · unranked

2 citations

Peter J. Rossky, Jiali Gao

Origin of Catalysis by Nitroalkane Oxidase

The Journal of Physical Chemistry B(2022)10.1021/acs.jpcb.2c07357

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0DataRank · unranked

1 citations

Prashant Kumar Gupta, Jiali Gao, Dan Thomas Major

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

ChemRxiv(2022)10.26434/chemrxiv-2022-13j2v

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0DataRank · unranked

26 citations

Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov +65 more

Minimal Active Space: NOSCF and NOSI inMultistate Density Functional Theory

ChemRxiv(2022)10.26434/chemrxiv-2022-dzn5h-v2

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0DataRank · unranked

3 citations

Ruoqi Zhao, Jun Zhang, Meiyi Liu, Jiali Gao, Yangyi Lu

Minimal Active Space: NOSCF and NOSI inMultistate Density Functional Theory

ChemRxiv(2022)10.26434/chemrxiv-2022-dzn5h

N/A

0DataRank · unranked

0 citations

Ruoqi Zhao, Jun Zhang, Meiyi Liu, Jiali Gao, Yangyi Lu

Excimer Energies

The Journal of Physical Chemistry Letters(2023)10.1021/acs.jpclett.3c00545

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0DataRank · unranked

18 citations

Christian Hettich, Jun Zhang, Meiyi Liu, Jiali Gao, Ruoqi Zhao

Multistate Energy Decomposition Analysis of Molecular Excited States

JACS Au(2023)10.1021/jacsau.3c00186

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0DataRank · unranked

15 citations

Xiaoyong Zhang, David Kemper, Ruoqi Zhao, Shaoyuan Zhou, Yangyi Lu +4 more

The αC-β4 loop controls the allosteric cooperativity between nucleotide and substrate in the catalytic subunit of protein kinase A

eLife(2023)10.7554/elife.91506

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0DataRank · unranked

7 citations

Yingjie Wang, Caitlin Walker, Manu Veliparambil Subrahmanian, Kim N. Ha, David Bernlohr +6 more

Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory

ChemRxiv(2023)10.26434/chemrxiv-2023-ctbrc

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0DataRank · unranked

1 citations

Ruoqi Zhao, Meiyi Liu, Jun Zhang, Jiali Gao, Hong Zhu

Excimer Energies

ChemRxiv(2023)10.26434/chemrxiv-2023-08gpl

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0DataRank · unranked

0 citations

Christian Hettich, Jun Zhang, Meiyi Liu, Jiali Gao, Ruoqi Zhao

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

The Journal of Physical Chemistry B(2024)10.1021/acs.jpcb.4c04100

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0DataRank · unranked

116 citations

Steven L. Austin, Arnaud Blondel, Eric D. Boittier, Stefan Boresch, Matthias Buck +68 more

Structure of Multi-State Correlation in Electronic Systems

Journal of Chemical Theory and Computation(2024)10.1021/acs.jctc.4c00545

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0DataRank · unranked

9 citations

Jiali Gao, Yangyi Lu

The αC-β4 loop controls the allosteric cooperativity between nucleotide and substrate in the catalytic subunit of protein kinase A

eLife(2024)10.7554/elife.91506.3

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0DataRank · unranked

6 citations

Yingjie Wang, Caitlin Walker, Manu Veliparambil Subrahmanian, Kim N. Ha, David Bernlohr +6 more

Tutorial on Umbrella Sampling Simulation with a Combined QM/MM Potential: The Potential of Mean Force for an SN2 Reaction in Water

The Journal of Physical Chemistry B(2024)10.1021/acs.jpcb.4c05926

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0DataRank · unranked

5 citations

Jiali Gao, Meiyi Liu, Chenyu Liu

Method and Implementation of Projected Hybrid Orbitals for Treating Multiple Covalent Bonds in Combined QM/MM Calculations

Journal of Chemical Theory and Computation(2024)10.1021/acs.jctc.4c01326

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0DataRank · unranked

0 citations

Yingjie Wang, Jiali Gao, Jun Zhang, Ruoqi Zhao

Multistate Density Functional Theory: Theory, Methods, and Applications

Wiley Interdisciplinary Reviews Computational Molecular Science(2025)10.1002/wcms.70043

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0DataRank · unranked

7 citations

Jiali Gao, Yangyi Lu

Function domains and the universal matrix functional of multi-state density functional theory

The Journal of Chemical Physics(2025)10.1063/5.0249583

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0DataRank · unranked

7 citations

Jiali Gao, Yangyi Lu

Multistate density functional theory for local and charge-transfer tripdoublet states from triplet-free radical interactions

Advances in quantum chemistry(2025)10.1016/bs.aiq.2025.03.010

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0DataRank · unranked

2 citations

Yang Xu, Peng Bao, Yangyi Lu, Jiali Gao, Chenyu Liu

Excited-state energy decomposition analysis

Annual reports in computational chemistry(2025)10.1016/bs.arcc.2025.10.003

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0DataRank · unranked

0 citations

Chenyu Liu, Kai Chen, Jiali Gao