| 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 | 1167 | 2020 |
| Simple models for difficult electronic excitations GMJ Barca, ATB Gilbert, PMW Gill Journal of chemical theory and computation 14 (3), 1501-1509, 2018 | 197 | 2018 |
| Quantification of metal release from stainless steel electrodes during conventional and pulsed ohmic heating G Pataro, GMJ Barca, RN Pereira, AA Vicente, JA Teixeira, G Ferrari Innovative Food Science & Emerging Technologies 21, 66-73, 2014 | 82 | 2014 |
| Communication: Hartree-Fock description of excited states of H2 GMJ Barca, ATB Gilbert, PMW Gill The Journal of chemical physics 141 (11), 2014 | 70 | 2014 |
| Understanding the Role of Vanadium Vacancies in BiVO4 for Efficient Photoelectrochemical Water Oxidation T Tran-Phu, Z Fusco, I Di Bernardo, J Lipton-Duffin, C Ying Toe, R Daiyan, ... Chemistry of Materials, 2021 | 66 | 2021 |
| Excitation number: Characterizing multiply excited states GMJ Barca, ATB Gilbert, PMW Gill Journal of chemical theory and computation 14 (1), 9-13, 2018 | 60 | 2018 |
| 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 | 45 | 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 | 43 | 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 | 43 | 2020 |
| Three-and four-electron integrals involving gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations GMJ Barca, PF Loos The Journal of chemical physics 147 (2), 2017 | 32 | 2017 |
| On the modeling of electrochemical phenomena at the electrode-solution interface in a PEF treatment chamber: Methodological approach to describe the phenomenon of metal release G Pataro, GMJ Barca, G Donsì, G Ferrari Journal of Food Engineering 165, 34-44, 2015 | 32 | 2015 |
| 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 | 30 | 2023 |
| Two-electron integrals over gaussian geminals GMJ Barca, PMW Gill Journal of Chemical Theory and Computation 12 (10), 4915-4924, 2016 | 27 | 2016 |
| 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 | 26 | 2020 |
| M. W loch, P. Xu, F. Zahariev, and MS Gordon GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... J. Chem. Phys 152, 154102, 2020 | 23 | 2020 |
| 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 | 22 | 2021 |
| 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 | 20 | 2023 |
| On the modelling of the electrochemical phenomena at the electrode-solution interface of a PEF treatment chamber: Effect of electrical parameters and chemical composition of … G Pataro, GMJ Barca, G Donsì, G Ferrari Journal of Food Engineering 165, 45-51, 2015 | 20 | 2015 |
| High-performance GPU-accelerated evaluation of electron repulsion integrals JL Galvez Vallejo, GMJ Barca, MS Gordon Molecular Physics 121 (9-10), e2112987, 2023 | 19 | 2023 |
| Many-electron integrals over gaussian basis functions. i. recurrence relations for three-electron integrals GMJ Barca, PF Loos, PMW Gill Journal of Chemical Theory and Computation 12 (4), 1735-1740, 2016 | 19 | 2016 |
Alistair RendellExecutive Dean, College of Science and Engineering, Flinders UniversityBestätigte E-Mail-Adresse bei flinders.edu.au
