| 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 |
| Synthesis and full characterization of an iridium B–H activation intermediate of the monocarba-closo-dodecaborate anion Y Shen, Y Pan, J Liu, T Sattasathuchana, KK Baldridge, S Duttwyler Chemical Communications 53 (1), 176-179, 2017 | 38 | 2017 |
| 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 |
| On the origins of nonradiative excited state relaxation in aryl sulfoxides relevant to fluorescent chemosensing RS Kathayat, L Yang, T Sattasathuchana, L Zoppi, KK Baldridge, ... Journal of the American Chemical Society 138 (49), 15889-15895, 2016 | 27 | 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 |
| 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 |
| 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 |
| Transition Metal Complexes of a Monocarba‐closo‐dodecaborate Ligand via B–H Activation Y Shen, J Liu, T Sattasatchuchana, KK Baldridge, S Duttwyler European Journal of Inorganic Chemistry 2017 (38-39), 4420-4424, 2017 | 11 | 2017 |
| An efficient analytic approach for calculation of multi-dimensional Franck–Condon factors and associated photoelectron spectra T Sattasathuchana, R Murri, KK Baldridge Journal of chemical theory and computation 13 (5), 2147-2158, 2017 | 11 | 2017 |
| 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 |
| 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 |
| Generalized analytic approach for determination of multidimensional Franck–Condon factors: Simulated photoelectron spectra of polynuclear aromatic hydrocarbons T Sattasathuchana, JS Siegel, KK Baldridge Journal of Chemical Theory and Computation 16 (7), 4521-4532, 2020 | 4 | 2020 |
| The Effective Fragment Potential: An Ab Initio Force Field P Xu, BM Westheimer, M Schlinsog, T Sattasathuchana, G Elliott, ... Elsevier, 2024 | 2 | 2024 |
| Calculation of Multidimensional Franck-Condon factors within the harmonic oscillator approximation for both gas phase and solution phase T Sattasathuchana University of Zurich, 2016 | 2 | 2016 |
| Runtime performance of a gamess quantum chemistry application offloaded to gpus M Sosonkina, G Mateescu, P Xu, T Sattasathuchana, B Pham, MS Gordon, ... Concurrency and Computation: Practice and Experience 36 (23), e8244, 2024 | 1 | 2024 |
| Outcomes of OpenMP Hackathon: OpenMP Application Experiences with the Offloading Model Part 2 S Pophale, D Oryspayev, B Pham, B Chapman, C Yang, C Daley, ... Brookhaven National Lab.(BNL), Upton, NY (United States), 2021 | 1 | 2021 |
| Performance Portability of Electron Repulsion Integrals and Their Related Methods across Peta to Exascale Architectures T Sattasathuchana, P Xu, D Oryspayev, C Bertoni, LB Roskop, ... SC24-W: Workshops of the International Conference for High Performance …, 2024 | | 2024 |
| Effective Fragment Molecular Orbital (EFMO) Method: Ab Initio-Based Fragmentation Approach for Large Systems P Xu, T Sattasathuchana, M Gordon, EG Team APS March Meeting Abstracts 2023, F03. 007, 2023 | | 2023 |
| Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm M Gordon, P Xu, T Sattasathuchana, E Guidez, SP Webb, K Montgomery, ... AIP Publishing LLC, 2021 | | 2021 |
