Peng Xu

5PUBLICATIONS
14CO-AUTHORS
Inorganic materials (incl. nanomaterials)Theoretical quantum chemistryFormal methods for softwareStatistical mechanics, physical combinatorics and mathematical aspects of condensed matter
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Publications (5)

|Feb 18, 2026
Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSN.

Yu Lim Kim, Yong Han, Peng Xu

|Apr 09, 2025
Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm.

Megan Schlinsog, Tosaporn Sattasathuchana, Peng Xu

|Mar 07, 2024
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems.

Tosaporn Sattasathuchana, Peng Xu, Colleen Bertoni

|Apr 28, 2023
Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller-Plesset perturbation method.

Buu Q Pham, Laura Carrington, Ananta Tiwari

|Nov 09, 2020
Many-Body Dispersion.

Peng Xu, Melisa Alkan, Mark S Gordon

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Frequent Collaborators

3 joint publications

Mark S Gordon

2 joint publications

Tosaporn Sattasathuchana

1 joint publications

Buu Q Pham

1 joint publications

Colleen Bertoni