| 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 | 882 | 2020 |
| 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 | 117 | 2020 |
| The 2D-to-3D geometry hopping in small boron clusters: The charge effect HT Pham, L Van Duong, BQ Pham, MT Nguyen Chemical Physics Letters 577, 32-37, 2013 | 86 | 2013 |
| Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra AJ Page, CP Chou, BQ Pham, HA Witek, S Irle, K Morokuma Physical Chemistry Chemical Physics 15 (11), 3725-3735, 2013 | 56 | 2013 |
| Hybrid distributed/shared memory model for the RI-MP2 method in the fragment molecular orbital framework BQ Pham, MS Gordon Journal of Chemical Theory and Computation 15 (10), 5252-5258, 2019 | 34 | 2019 |
| OpenMP application experiences: Porting to accelerated nodes S Bak, C Bertoni, S Boehm, R Budiardja, BM Chapman, J Doerfert, ... Parallel Computing 109, 102856, 2022 | 31 | 2022 |
| Can orbitals really be observed in scanning tunneling microscopy experiments? BQ Pham, MS Gordon The Journal of Physical Chemistry A 121 (26), 4851-4852, 2017 | 23 | 2017 |
| Density functional theory study on mechanisms of epoxyphenol curing reaction MP Pham, BQ Pham, LK Huynh, HQ Pham, MJ Marks, TN Truong Journal of Computational Chemistry 35 (22), 1630-1640, 2014 | 22 | 2014 |
| Development of the FMO/RI-MP2 fully analytic gradient using a hybrid-distributed/shared memory programming model BQ Pham, MS Gordon Journal of chemical theory and computation 16 (2), 1039-1054, 2020 | 19 | 2020 |
| Electronic spin transitions in finite-size graphene BQ Pham, TN Truong Chemical Physics Letters 535, 75-79, 2012 | 16 | 2012 |
| Compressing the four-index two-electron repulsion integral matrix using the resolution-of-the-identity approximation combined with the rank factorization approximation BQ Pham, MS Gordon Journal of Chemical Theory and Computation 15 (4), 2254-2264, 2019 | 15 | 2019 |
| Size dependence of graphene chemistry: A computational study on CO desorption reaction BQ Pham, VH Nguyen, TN Truong Carbon 101, 16-21, 2016 | 15 | 2016 |
| 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 | 11 | 2023 |
| 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 |
| 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 |
| Kinetics of the hydrogen abstraction ·C2H5 + alkane → C2H6 + alkyl reaction class: an application of the reaction class transition state theory A Ratkiewicz, LK Huynh, QB Pham, TN Truong Theoretical Chemistry Accounts 132, 1-17, 2013 | 9 | 2013 |
| Multi-level parallelization of quantum-chemical calculations DG Fedorov, BQ Pham The Journal of Chemical Physics 158 (16), 2023 | 7 | 2023 |
| Performance of the RI-MP2 fortran kernel of GAMESS on GPUs via directive-based offloading with math libraries JH Kwack, C Bertoni, B Pham, J Larkin Accelerator Programming Using Directives: 6th International Workshop, WACCPD …, 2020 | 7 | 2020 |
| 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 |
| 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 | 6 | 2021 |
