Xiaoliang Pan

Biochemistry, Genetics and Molecular BiologyPhysics and AstronomyMaterials ScienceComputer 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 27 papers. Top paper: “Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference-Potential. 4. Adaptive QM/MM”.

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference-Potential. 4. Adaptive QM/MM

ChemRxiv(2020)10.26434/chemrxiv.12764726.v2

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0DataRank · unranked

2 citations

Wei Liu, Pengfei Li, Yan Mo, Wenxin Hu, Jun Zheng +4 more

Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

ChemRxiv(2020)10.26434/chemrxiv.12675428.v1

N/A

0DataRank · unranked

1 citations

Pengfei Li, Jianing Wang, Yuanfei Xue, Yan Mo, Jun Zheng +4 more

Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

ChemRxiv(2020)10.26434/chemrxiv.12675428

N/A

0DataRank · unranked

0 citations

Pengfei Li, Jianing Wang, Yuanfei Xue, Yan Mo, Jun Zheng +4 more

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference-Potential. 4. Adaptive QM/MM

ChemRxiv(2020)10.26434/chemrxiv.12764726

N/A

0DataRank · unranked

0 citations

Wei Liu, Pengfei Li, Yan Mo, Wenxin Hu, Jun Zheng +4 more

Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions

Journal of Chemical Theory and Computation(2021)10.1021/acs.jctc.1c00565

N/A

0DataRank · unranked

110 citations

Junjie Yang, Richard Van, Evgeny Epifanovsky, Junming Ho, Jing Huang +5 more

Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions

ChemRxiv(2021)10.26434/chemrxiv.14745510.v1

N/A

0DataRank · unranked

12 citations

Junjie Yang, Richard Van, Evgeny Epifanovsky, Junming Ho, Jing Huang +5 more

Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

Figshare(2021)10.33774/chemrxiv-2021-m14db

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0DataRank · unranked

0 citations

Jianing Wang, Wenxin Hu, Jun Zheng, Yongle Li, Xiaoliang Pan +5 more

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference-Potential. 4. Adaptive QM/MM

ChemRxiv(2021)10.26434/chemrxiv.12764726.v3

N/A

0DataRank · unranked

0 citations

Wei Liu, Pengfei Li, Yan Mo, Wenxin Hu, Jun Zheng +4 more

Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions

ChemRxiv(2021)10.26434/chemrxiv.14745510

N/A

0DataRank · unranked

0 citations

Junjie Yang, Richard Van, Evgeny Epifanovsky, Junming Ho, Jing Huang +5 more

Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian

The Journal of Physical Chemistry B(2022)10.1021/acs.jpcb.2c02262

N/A

0DataRank · unranked

21 citations

Richard Van, Evgeny Epifanovsky, Jian Liu, Jingzhi Pu, Kwangho Nam +2 more

Facilitating ab initio QM/MM free energy simulations by Gaussian process regression with derivative observations

Physical Chemistry Chemical Physics(2022)10.1039/d2cp02820d

N/A

0DataRank · unranked

16 citations

Bryant Kim, Xiaoliang Pan, Yihan Shao, Jingzhi Pu, Ryan Snyder

Accelerating ab initio QM/MM Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semi-empirical QM/MM Hamiltonian

ChemRxiv(2022)10.26434/chemrxiv-2022-0zg7j

N/A

0DataRank · unranked

2 citations

Richard Van, Evgeny Epifanovsky, Jian Liu, Jingzhi Pu, Kwangho Nam +2 more

Visualization of Electron Density Changes Along Chemical Reaction Pathways

ChemRxiv(2022)10.26434/chemrxiv-2022-tfqnn

N/A

0DataRank · unranked

0 citations

Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji +6 more

Visualization of electron density changes along chemical reaction pathways

Molecular Physics(2022)10.1080/00268976.2022.2113566

N/A

0DataRank · unranked

0 citations

Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji +6 more

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

Bridging semiempirical and ab initio QM/MM potentials by Gaussian process regression and its sparse variants for free energy simulation

The Journal of Chemical Physics(2023)10.1063/5.0156327

N/A

0DataRank · unranked

21 citations

Bryant Kim, Xiaoliang Pan, Yihan Shao, Jingzhi Pu, Ryan Snyder

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

Perspective: Reference-Potential Methods for the Study of Thermodynamic Properties in Chemical Processes: Theory, Applications, and Pitfalls

The Journal of Physical Chemistry Letters(2023)10.1021/acs.jpclett.3c00671

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0DataRank · unranked

8 citations

Yuanfei Xue, Pengfei Li, Xiaoliang Pan, Meiting Wang, Yihan Shao +3 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

Exploring CRISPR-Cas9 HNH-Domain-Catalyzed DNA Cleavage Using Accelerated Quantum Mechanical Molecular Mechanical Free Energy Simulation

Biochemistry(2024)10.1021/acs.biochem.4c00651

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0DataRank · unranked

5 citations

Xiaoliang Pan, Saadi Rostami, Jin Liu, Pratul K. Agarwal, Bernard R. Brooks +3 more

Exploring CRISPR-Cas9 HNH-Domain Catalyzed DNA Cleavage Using Accelerated Quantum Mechanical Molecular Mechanical Free Energy Simulation

ChemRxiv(2024)10.26434/chemrxiv-2024-kpr4t

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0DataRank · unranked

0 citations

Xiaoliang Pan, Saadi Rostami, Jin Liu, Pratul K. Agarwal, Bernard R. Brooks +3 more

On the Entanglement of Chromophore and Solvent Orbitals

ChemRxiv(2024)10.26434/chemrxiv-2024-zqbjt

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0DataRank · unranked

0 citations

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

On the entanglement of chromophore and solvent orbitals

The Journal of Chemical Physics(2025)10.1063/5.0242844

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0DataRank · unranked

5 citations

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

Enhancing Gaussian process regression-accelerated QM/MM free energy simulations using atomic environment descriptors

ChemRxiv(2025)10.26434/chemrxiv-2025-hg8n7

N/A

0DataRank · unranked

0 citations

Dongru Li, T.‐L. HO, Bryant Kim, Hysum Qazi, Xiaoliang Pan +3 more

Enhancing Gaussian process regression-accelerated QM/MM free energy simulations using atomic environment descriptors

ChemRxiv(2025)10.26434/chemrxiv-2025-hg8n7-v2

N/A

0DataRank · unranked

0 citations

Dongru Li, T.‐L. HO, Bryant Kim, Hysum Qazi, Xiaoliang Pan +3 more