| 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 | 921 | 2020 |
| Benchmarking the performance of time-dependent density functional methods SS Leang, F Zahariev, MS Gordon The Journal of chemical physics 136 (10), 2012 | 338 | 2012 |
| PLEASE CITE THIS ARTIC LE AS DOI: 10.1063/5.0068530 M GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... Sosonkina, V. Sundriyal, A. Tiwari, JL Galvez Vallejo, B. Westheimer, M …, 2020 | 116 | 2020 |
| Nanojets, electrospray, and ion field evaporation: Molecular dynamics simulations and laboratory experiments WD Luedtke, U Landman, YH Chiu, DJ Levandier, RA Dressler, S Sok, ... The Journal of Physical Chemistry A 112 (40), 9628-9649, 2008 | 116 | 2008 |
| Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach S Yoo, F Zahariev, S Sok, MS Gordon The Journal of chemical physics 129 (14), 2008 | 114 | 2008 |
| Solvent-Induced Shift of the Lowest Singlet π → π* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method S Sok, SY Willow, F Zahariev, MS Gordon The Journal of Physical Chemistry A 115 (35), 9801-9809, 2011 | 63 | 2011 |
| Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals F Zahariev, SS Leang, MS Gordon The Journal of Chemical Physics 138 (24), 2013 | 53 | 2013 |
| 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 | 39 | 2020 |
| Quantum chemical calculations using accelerators: Migrating matrix operations to the nvidia kepler gpu and the intel xeon phi SS Leang, AP Rendell, MS Gordon Journal of chemical theory and computation 10 (3), 908-912, 2014 | 38 | 2014 |
| Energy-efficient computational chemistry: Comparison of x86 and ARM systems K Keipert, G Mitra, V Sunriyal, SS Leang, M Sosonkina, AP Rendell, ... Journal of chemical theory and computation 11 (11), 5055-5061, 2015 | 37 | 2015 |
| A dash of protons: A theoretical study on the hydrolysis mechanism of 1-substituted silatranes and their protonated analogs S Sok, MS Gordon Computational and Theoretical Chemistry 987, 2-15, 2012 | 31 | 2012 |
| Performance and energy efficiency analysis of 64-bit ARM using GAMESS A Tiwari, K Keipert, A Jundt, J Peraza, SS Leang, M Laurenzano, ... Proceedings of the 2nd International Workshop on Hardware-Software Co-Design …, 2015 | 21 | 2015 |
| Hexamers and witchamers: Which hex do you choose? SR Pruitt, SS Leang, P Xu, DG Fedorov, MS Gordon Computational and Theoretical Chemistry 1021, 70-83, 2013 | 21 | 2013 |
| 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 | 11 | 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 | 10 | 2023 |
| 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 | 6 | 2023 |
| Introducing LibXC into GAMESS (US) IS Gerasimov, F Zahariev, SS Leang, A Tesliuk, MS Gordon, ... Mendeleev Communications 31 (3), 302-305, 2021 | 2 | 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 | | 2024 |
| Jorge L. Galvez Vallejo1, Bryce Westheimer1 Department of Chemistry and Ames Laboratory, Iowa State University, Ames, IA 50011 2 Research School of Computer Science, Australian … MS Gordon, G Barca, SS Leang, D Poole, AP Rendell GAMESS, GPUs, JuliaChem, and Julia: a double date in high-performance …, 2021 | | 2021 |
| Lessons learned from improving portability and stability of two scientific software packages for current and towards exascale systems C Bertoni, S Leang, L Carrington, G Fletcher, M Gordon, M Keceli, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
