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Peng Xu, Ph.D. - Publications

Affiliations: 
2014 Chemistry Iowa State University, Ames, IA, United States 
Area:
Quantum Theory
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20 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Sattasathuchana T, Xu P, Bertoni C, Kim YL, Leang SS, Pham BQ, Gordon MS. The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems. Journal of Chemical Theory and Computation. PMID 38450638 DOI: 10.1021/acs.jctc.3c01309  0.802
2023 Xu P, Leonard SL, O'Brien W, Gordon MS. R Dispersion Interaction: Derivation and Application to the Effective Fragment Potential Method. The Journal of Physical Chemistry. A. PMID 38150458 DOI: 10.1021/acs.jpca.3c05115  0.474
2023 Zahariev F, Xu P, Westheimer BM, Webb S, Galvez Vallejo J, Tiwari A, Sundriyal V, Sosonkina M, Shen J, Schoendorff G, Schlinsog M, Sattasathuchana T, Ruedenberg K, Roskop LB, Rendell AP, et al. The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. Journal of Chemical Theory and Computation. 19: 7031-7055. PMID 37793073 DOI: 10.1021/acs.jctc.3c00379  0.659
2023 Pham BQ, Carrington L, Tiwari A, Leang SS, Alkan M, Bertoni C, Datta D, Sattasathuchana T, Xu P, Gordon MS. 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. 158. PMID 37114705 DOI: 10.1063/5.0143424  0.728
2022 Qu X, Xu P, Li R, Li G, He L, Ren X. Density Functional Theory Plus Dynamical Mean Field Theory within the Framework of Linear Combination of Numerical Atomic Orbitals: Formulation and Benchmarks. Journal of Chemical Theory and Computation. PMID 36006015 DOI: 10.1021/acs.jctc.2c00472  0.376
2022 Qu X, Xu P, Jiang H, He L, Ren X. DFT+U within the framework of linear combination of numerical atomic orbitals. The Journal of Chemical Physics. 156: 234104. PMID 35732533 DOI: 10.1063/5.0090122  0.374
2021 Xu P, Sattasathuchana T, Guidez E, Webb SP, Montgomery K, Yasini H, Pedreira IFM, Gordon MS. Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm. The Journal of Chemical Physics. 154: 104122. PMID 33722015 DOI: 10.1063/5.0040759  0.69
2020 Xu P, Alkan M, Gordon MS. Many-Body Dispersion. Chemical Reviews. PMID 33166127 DOI: 10.1021/acs.chemrev.0c00216  0.459
2020 Barca GMJ, Bertoni C, Carrington L, Datta D, De Silva N, Deustua JE, Fedorov DG, Gour JR, Gunina AO, Guidez E, Harville T, Irle S, Ivanic J, Kowalski K, Leang SS, ... ... Xu P, et al. Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics. 152: 154102. PMID 32321259 DOI: 10.1063/5.0005188  0.65
2019 Alkan M, Xu P, Gordon MS. Many-Body Dispersion in Molecular Clusters. The Journal of Physical Chemistry. A. PMID 31497961 DOI: 10.1021/Acs.Jpca.9B05977  0.524
2019 Sattasathuchana T, Xu P, Gordon MS. An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method With Electronic Structure Theory. The Journal of Physical Chemistry. A. PMID 31365250 DOI: 10.1021/Acs.Jpca.9B05801  0.631
2018 Xu P, Zhang CR, Wang W, Gong JJ, Liu ZJ, Chen HS. Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model. International Journal of Molecular Sciences. 19. PMID 29642604 DOI: 10.3390/ijms19041134  0.322
2018 Xu P, Guidez EB, Bertoni C, Gordon MS. Perspective:Ab initioforce field methods derived from quantum mechanics The Journal of Chemical Physics. 148: 090901. DOI: 10.1063/1.5009551  0.537
2016 Gordon MS, Guidez E, Xu P. Derivation and Implementation of the Gradient of the R-7 Dispersion Interaction in the Effective Fragment Potential Method. The Journal of Physical Chemistry. A. PMID 26745447 DOI: 10.1021/Acs.Jpca.5B11042  0.488
2014 Xu P, Zahariev F, Gordon MS. The R(-7) Dispersion Interaction in the General Effective Fragment Potential Method. Journal of Chemical Theory and Computation. 10: 1576-87. PMID 26580370 DOI: 10.1021/Ct500017N  0.509
2014 Xu P, Gordon MS. Renormalized coupled cluster approaches in the cluster-in-molecule framework: predicting vertical electron binding energies of the anionic water clusters (H2O)(n)(-). The Journal of Physical Chemistry. A. 118: 7548-59. PMID 24874486 DOI: 10.1021/Jp5015498  0.565
2013 Xu P, Gordon MS. Charge transfer interaction using quasiatomic minimal-basis orbitals in the effective fragment potential method. The Journal of Chemical Physics. 139: 194104. PMID 24320313 DOI: 10.1063/1.4829509  0.53
2013 Gordon MS, Smith QA, Xu P, Slipchenko LV. Accurate first principles model potentials for intermolecular interactions. Annual Review of Physical Chemistry. 64: 553-78. PMID 23561011 DOI: 10.1146/Annurev-Physchem-040412-110031  0.797
2013 Pruitt SR, Leang SS, Xu P, Fedorov DG, Gordon MS. Hexamers and witchamers: Which hex do you choose? Computational and Theoretical Chemistry. 1021: 70-83. DOI: 10.1016/J.Comptc.2013.06.030  0.789
2012 Xu P, Gordon MS, Nguyen B. Theoretical study of the binding of silane (SiH4) with borane (BH3), diborane (B2H6), and boron trichloride (BCl3): the role of core-electron correlation. The Journal of Physical Chemistry. A. 116: 11668-72. PMID 23102377 DOI: 10.1021/Jp306765B  0.553
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