| 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 | 38 | 2021 |
| 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 |
| Many-body dispersion P Xu, M Alkan, MS Gordon Chemical Reviews 120 (22), 12343-12356, 2020 | 22 | 2020 |
| Many-body dispersion in molecular clusters M Alkan, P Xu, MS Gordon The Journal of Physical Chemistry A 123 (39), 8406-8416, 2019 | 22 | 2019 |
| 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 | 21 | 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 |
| Site‐Directed Dimerization of Bowl‐Shaped Radical Anions to Form a σ‐Bonded Dibenzocorannulene Dimer SN Spisak, AV Zabula, M Alkan, AS Filatov, AY Rogachev, MA Petrukhina Angewandte Chemie International Edition 57 (21), 6171-6175, 2018 | 19 | 2018 |
| A three body problem: a genuine hetero tri metallic molecule vs. a mixture of two parent hetero bi metallic molecules H Han, Z Wei, MC Barry, JC Carozza, M Alkan, AY Rogachev, AS Filatov, ... Chemical Science 9 (21), 4736-4745, 2018 | 16 | 2018 |
| Porting fragmentation methods to graphical processing units using an OpenMP application programming interface: Offloading the Fock build for low angular momentum functions BQ Pham, M Alkan, MS Gordon Journal of Chemical Theory and Computation 19 (8), 2213-2221, 2023 | 15 | 2023 |
| Palladium-Catalyzed Intermolecular Alkene Carboacylation via Ester C–O Bond Activation HK Banovetz, KL Vickerman, CM David, M Alkan, LM Stanley Organic Letters 23 (9), 3507-3512, 2021 | 14 | 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 | 13 | 2023 |
| Mono‐reduced Corannulene: To Couple and Not to Couple in One Crystal AY Rogachev, M Alkan, J Li, S Liu, SN Spisak, AS Filatov, MA Petrukhina Chemistry–A European Journal 25 (62), 14140-14147, 2019 | 13 | 2019 |
| Three to tango requires a site-specific substitution: hetero tri metallic molecular precursors for high-voltage rechargeable batteries H Han, Z Wei, AS Filatov, JC Carozza, M Alkan, AY Rogachev, ... Chemical Science 10 (2), 524-534, 2019 | 13 | 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 | 11 | 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 |
| Enabling Fortran standard parallelism in GAMESS for accelerated quantum chemistry calculations M Alkan, BQ Pham, JR Hammond, MS Gordon Journal of Chemical Theory and Computation 19 (13), 3798-3805, 2023 | 7 | 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 | 7 | 2021 |
| Heterotrimetallic Mixed‐Valent Molecular Precursors Containing Periodic Table Neighbors: Assignment of Metal Positions and Oxidation States H Han, JC Carozza, AP Colliton, Y Zhang, Z Wei, AS Filatov, YS Chen, ... Angewandte Chemie International Edition 59 (24), 9624-9630, 2020 | 7 | 2020 |
| Porting fragmentation methods to GPU using an OpenMP API: Offloading the Fock build for low angular momentum functions BQ Pham, M Alkan, MS Gordon J. Chem. Theory Comput.(published online, 2023) 10, 2023 | 2 | 2023 |
| 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 |
