| 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 | 1041 | 2020 |
| Novel computer architectures and quantum chemistry MS Gordon, G Barca, SS Leang, D Poole, AP Rendell, JL Galvez Vallejo, ... The Journal of Physical Chemistry A 124 (23), 4557-4582, 2020 | 43 | 2020 |
| Faster self-consistent field (SCF) calculations on GPU clusters GMJ Barca, M Alkan, JL Galvez-Vallejo, DL Poole, AP Rendell, ... Journal of Chemical Theory and Computation 17 (12), 7486-7503, 2021 | 39 | 2021 |
| High-performance, graphics processing unit-accelerated fock build algorithm GMJ Barca, JL Galvez-Vallejo, DL Poole, AP Rendell, MS Gordon Journal of Chemical Theory and Computation 16 (12), 7232-7238, 2020 | 39 | 2020 |
| Scaling the hartree-fock matrix build on summit GMJ Barca, DL Poole, JLG Vallejo, M Alkan, C Bertoni, AP Rendell, ... SC20: International Conference for High Performance Computing, Networking …, 2020 | 25 | 2020 |
| 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 | 22 | 2023 |
| Enabling large-scale correlated electronic structure calculations: scaling the RI-MP2 method on summit GMJ Barca, JLG Vallejo, DL Poole, M Alkan, R Stocks, AP Rendell, ... Proceedings of the International Conference for High Performance Computing …, 2021 | 20 | 2021 |
| High-performance GPU-accelerated evaluation of electron repulsion integrals JL Galvez Vallejo, GMJ Barca, MS Gordon Molecular Physics 121 (9-10), e2112987, 2023 | 16 | 2023 |
| Scaling correlated fragment molecular orbital calculations on Summit GMJ Barca, C Snowdon, JLG Vallejo, F Kazemian, AP Rendell, ... SC22: International Conference for High Performance Computing, Networking …, 2022 | 15 | 2022 |
| A new kid on the block: application of Julia to Hartree–Fock calculations D Poole, JL Galvez Vallejo, MS Gordon Journal of Chemical Theory and Computation 16 (8), 5006-5013, 2020 | 15 | 2020 |
| Toward an extreme-scale electronic structure system JL Galvez Vallejo, C Snowdon, R Stocks, F Kazemian, FC Yan Yu, ... The Journal of Chemical Physics 159 (4), 2023 | 14 | 2023 |
| Bonding analysis of water clusters using quasi-atomic orbitals JLG Vallejo, JD Heredia, MS Gordon Physical Chemistry Chemical Physics 23 (34), 18734-18743, 2021 | 11 | 2021 |
| A task-based approach to parallel restricted Hartree–Fock calculations D Poole, JL Galvez Vallejo, MS Gordon Journal of Chemical Theory and Computation 18 (4), 2144-2161, 2022 | 4 | 2022 |
| Runtime power allocation based on multi-GPU utilization in GAMESS M Sosonkina, V Sundriyal, JL Galvez Vallejo Journal of Computer and Communications 10 (9), 2022 | 4 | 2022 |
| The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules EV Ludeña, D Arroyo, EX Salazar, J Vallejo Advances in Quantum Chemistry 76, 59-78, 2018 | 4 | 2018 |
| Analysis of the bonding in tetrahedrane and phosphorus-substituted tetrahedranes DDA Cruz, JLG Vallejo, MS Gordon Physical Chemistry Chemical Physics 25 (40), 27276-27292, 2023 | 3 | 2023 |
| Automatic molecular fragmentation by evolutionary optimisation FCY Yu, JLG Vallejo, GMJ Barca Journal of Cheminformatics 16 (1), 102, 2024 | | 2024 |
| High-Performance, Accurate Large-Scale Quantum Chemistry Calculations on GPU Supercomputers using Coulomb-Perturbed Fragmentation FS Kazemian, JL Galvez Vallejo, GMJ Barca Proceedings of the 53rd International Conference on Parallel Processing …, 2024 | | 2024 |
| CONQUEST: Conformer-generator via Quantum Electronic Structure Torsions J Miller, JG Vallejo, GMJ Barca | | 2023 |
| Benchmarking the MBE, FMO, and CPF GPU-Accelerated Fragmentation Methods for Accuracy and Parallel Time-to-Solution F Kazemian, JG Vallejo, A Gilbert, Z Seeger, E Izgorodina, GMJ Barca | | 2023 |
