| Recent developments in the general atomic and molecular electronic structure system GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... The Journal of chemical physics 152 (15), 2020 | 1176 | 2020 |
| Accurate first principles model potentials for intermolecular interactions MS Gordon, Q Smith, P Xu, LV Slipchenko Annual Review of Physical Chemistry 64, 553-578, 2013 | 186 | 2013 |
| Perspective: Ab initio force field methods derived from quantum mechanics P Xu, EB Guidez, C Bertoni, MS Gordon The Journal of Chemical Physics 148 (9), 2018 | 80 | 2018 |
| The general atomic and molecular electronic structure system (gamess): Novel methods on novel architectures F Zahariev, P Xu, BM Westheimer, S Webb, J Galvez Vallejo, A Tiwari, ... Journal of Chemical Theory and Computation 19 (20), 7031-7055, 2023 | 31 | 2023 |
| The R-7 Dispersion Interaction in the General Effective Fragment Potential Method P Xu, F Zahariev, MS Gordon Journal of Chemical Theory and Computation 10 (4), 1576-1587, 2014 | 29 | 2014 |
| Many-body dispersion in molecular clusters M Alkan, P Xu, MS Gordon The Journal of Physical Chemistry A 123 (39), 8406-8416, 2019 | 25 | 2019 |
| Many-body dispersion P Xu, M Alkan, MS Gordon Chemical Reviews 120 (22), 12343-12356, 2020 | 23 | 2020 |
| Hexamers and witchamers: Which hex do you choose? S Pruitt, S Leang, P Xu, MS Gordon Computational & Theoretical Chemistry 1021, 70-83, 2013 | 23 | 2013 |
| Derivation and Implementation of the Gradient of the R-7 Dispersion Interaction in the Effective Fragment Potential Method E Guidez, P Xu, MS Gordon The Journal of Physical Chemistry A 120 (4), 639-647, 2016 | 22 | 2016 |
| An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure … T Sattasathuchana, P Xu, MS Gordon The Journal of Physical Chemistry A 123 (39), 8460-8475, 2019 | 21 | 2019 |
| Charge transfer interaction using quasi atomic minimal-basis orbitals in the effective fragment potential method P Xu, MS Gordon Journal of Chemical Physics 139 (19), 194104/1-194104/11, 2013 | 21 | 2013 |
| Outcomes of OpenMP hackathon: OpenMP application experiences with the offloading model (Part II) B Chapman, B Pham, C Yang, C Daley, C Bertoni, D Kulkarni, ... OpenMP: Enabling Massive Node-Level Parallelism: 17th International Workshop …, 2021 | 14 | 2021 |
| Renormalized Coupled Cluster Approaches in the Cluster-in-Molecule Framework: Predicting Vertical Electron Binding Energies of the Anionic Water Clusters (H2O)n- P Xu, MS Gordon The Journal of Physical Chemistry A 118 (35), 7548-7559, 2014 | 13 | 2014 |
| Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm P Xu, T Sattasathuchana, E Guidez, SP Webb, K Montgomery, H Yasini, ... The Journal of Chemical Physics 154 (10), 2021 | 12 | 2021 |
| Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method BQ Pham, L Carrington, A Tiwari, SS Leang, M Alkan, C Bertoni, D Datta, ... The Journal of Chemical Physics 158 (16), 2023 | 8 | 2023 |
| Outcomes of OpenMP hackathon: OpenMP application experiences with the offloading mode S Pophale, D Oryspayev, B Chapman, B Pham, C Yang, C Daley, ... Brookhaven National Lab.(BNL), Upton, NY (United States), 2021 | 8 | 2021 |
| Theoretical Study of the Binding of Silane (SiH4) with Borane (BH3), Diborane (B2H6), and Boron Trichloride (BCl3): The Role of Core-Electron Correlation P Xu, MS Gordon, B Nguyen Journal of Physical Chemistry A 116 (47), 11668-11672, 2012 | 6 | 2012 |
| The effective fragment molecular orbital method: Achieving high scalability and accuracy for large systems T Sattasathuchana, P Xu, C Bertoni, YL Kim, SS Leang, BQ Pham, ... Journal of Chemical Theory and Computation 20 (6), 2445-2461, 2024 | 4 | 2024 |
| The Dimerization of H2NO P Xu, R Hoffmann The Journal of Physical Chemistry A 120 (8), 1283-1296, 2016 | 4 | 2016 |
| R–8 Dispersion Interaction: Derivation and Application to the Effective Fragment Potential Method P Xu, SL Leonard, W O’Brien, MS Gordon The Journal of Physical Chemistry A 128 (1), 292-327, 2023 | 3 | 2023 |
Colleen Bertoniایمیل تأیید شده در anl.gov
