Peng Xu

Jilin University — China

Physics and Astronomy · Physical Sciences

12h-index1.9kcitations41works2.12yr avg
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Research Topics

Advanced Chemical Physics Studies(21), Spectroscopy and Quantum Chemical Studies(10), Crystallography and molecular interactions(4), Advanced NMR Techniques and Applications(4), Catalysis and Oxidation Reactions(4)

Publications41 total

Transformation of silica-rich to carbonated silicate melts in a big mantle wedge revealed by geochemistry of mantle xenoliths
Science China Earth Sciences·2026
Computation of Protein–Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm
Journal of Chemical Theory and Computation·2025
Preferred Orientation of a Physisorbed Molecular Catalyst and Implications for Selectivity
ACS Physical Chemistry Au·2025· 1 citedOpen Access
Recycling of Drilled Soil as a Grouting Material for Karst Pile Reinforcement
SSRN Electronic Journal·2025Open Access
Mantle xenoliths in Northeast China record deep carbon cycling triggered by subduction of the Pacific Plate
Geological Society of America Bulletin·2024· 4 cited
Performance Portability of Electron Repulsion Integrals and Their Related Methods across Peta to Exascale Architectures
2024· 1 cited
Runtime performance of a GAMESS quantum chemistry application offloaded to GPUs
Concurrency and Computation Practice and Experience·2024· 1 citedOpen Access
Study on pile-soil contact effect of anti-sliding piles in swelling soil landslides
Frontiers in Earth Science·2024Open Access
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems
Journal of Chemical Theory and Computation·2024· 12 citedOpen Access
R<sup>–8</sup> Dispersion Interaction: Derivation and Application to the Effective Fragment Potential Method
The Journal of Physical Chemistry A·2023· 4 citedOpen Access
The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures
Journal of Chemical Theory and Computation·2023· 63 citedOpen Access
The Effective Fragment Potential: An Ab Initio Force Field
Elsevier eBooks·2023
Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method
The Journal of Chemical Physics·2023· 9 citedOpen Access
Reliability analysis of karst roof stability based on strength reduction method
IOP Conference Series Earth and Environmental Science·2021· 2 citedOpen Access
Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm
The Journal of Chemical Physics·2021· 11 citedOpen Access
Research and Application of Stress and Strain Testing Method for Plain Concrete Pile
E3S Web of Conferences·2021· 1 citedOpen Access
Outcomes of OpenMP Hackathon: OpenMP Application Experiences with the Offloading Model (Part II)
Lecture notes in computer science·2021· 10 cited
Many-Body Dispersion
Chemical Reviews·2020· 30 cited
Recent developments in the general atomic and molecular electronic structure system
The Journal of Chemical Physics·2020· 1.4k citedOpen Access
Many-Body Dispersion in Molecular Clusters
The Journal of Physical Chemistry A·2019· 29 cited
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Frequent Co-authors

Mark S. Gordon(16), Tosaporn Sattasathuchana(11), Colleen Bertoni(7), Emilie B. Guidez(7), Mark S. Gordon(7), Sarom S. Leang(6), Buu Q. Pham(6), Melisa Alkan(5), Laura Carrington(3), Dipayan Datta(3), Luke Roskop(3), Masha Sosonkina(3), Ananta Tiwari(3), Bryce M. Westheimer(3), Federico Zahariev(3), Simon P. Webb(3), Megan Schlinsog(3), Giuseppe M. J. Barca(2), Dmitri G. Fedorov(2), Taylor Harville(2)