| Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States Y Harabuchi, K Keipert, F Zahariev, T Taketsugu, MS Gordon The Journal of Physical Chemistry A 118 (51), 11987-11998, 2014 | 102 | 2014 |
| Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B1 and 1A1 States of GeH2 DA Fedorov, SR Pruitt, K Keipert, MS Gordon, SA Varganov The Journal of Physical Chemistry A 120 (18), 2911-2919, 2016 | 63 | 2016 |
| From NWChem to NWChemEx: Evolving with the computational chemistry landscape K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ... Chemical reviews 121 (8), 4962-4998, 2021 | 52 | 2021 |
| 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 | 35 | 2015 |
| Impeccable: Integrated modeling pipeline for covid cure by assessing better leads AA Saadi, D Alfe, Y Babuji, A Bhati, B Blaiszik, A Brace, T Brettin, K Chard, ... Proceedings of the 50th International Conference on Parallel Processing, 1-12, 2021 | 33 | 2021 |
| An efficient MPI/openMP parallelization of the Hartree-Fock method for the second generation of Intel® Xeon Phi™ processor V Mironov, Y Alexeev, K Keipert, M D'mello, A Moskovsky, MS Gordon Proceedings of the international conference for high performance computing …, 2017 | 32 | 2017 |
| 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 |
| Harnessing the power of multi-GPU acceleration into the quantum interaction computational kernel program M Manathunga, C Jin, VWD Cruzeiro, Y Miao, D Mu, K Arumugam, ... Journal of Chemical Theory and Computation 17 (7), 3955-3966, 2021 | 19 | 2021 |
| Developing a computational chemistry framework for the exascale era RM Richard, C Bertoni, JS Boschen, K Keipert, B Pritchard, EF Valeev, ... Computing in Science & Engineering 21 (2), 48-58, 2018 | 19 | 2018 |
| Performance evaluation and acceleration of the QTensor quantum circuit simulator on GPUs D Lykov, A Chen, H Chen, K Keipert, Z Zhang, T Gibbs, Y Alexeev 2021 IEEE/ACM Second International Workshop on Quantum Computing Software …, 2021 | 14 | 2021 |
| Nontotally symmetric trifurcation of an SN2 reaction pathway Y Harabuchi, Y Ono, S Maeda, T Taketsugu, K Keipert, MS Gordon Journal of Computational Chemistry 37 (5), 487-493, 2016 | 12 | 2016 |
| Analyzing the performance and accuracy of lossy checkpointing on sub-iteration of nwchem T Reza, J Calhoun, K Keipert, S Di, F Cappello 2019 IEEE/ACM 5th International Workshop on Data Analysis and Reduction for …, 2019 | 6 | 2019 |
| Performance evaluation and acceleration of the qtensor quantum circuit simulator on gpus. In 2021 IEEE/ACM Second International Workshop on Quantum Computing Software (QCS) D Lykov, A Chen, H Chen, K Keipert, Z Zhang, T Gibbs, Y Alexeev IEEE. https://doi. org/10.1109/qcs54837, 2021 | 4 | 2021 |
| Effect of frequency scaling granularity on energy-saving strategies V Sundriyal, K Keipert, M Sosonkina, MS Gordon The International Journal of High Performance Computing Applications 33 (4 …, 2019 | 4 | 2019 |
| PluginPlay: Enabling exascale scientific software one module at a time RM Richard, K Keipert, J Waldrop, M Keçeli, D Williams-Young, R Bair, ... The Journal of Chemical Physics 158 (18), 2023 | 3 | 2023 |
| NWChemEx–computational chemistry for the exascale era H van Dam, E Apra, R Bair, J Boschen, E Bylaska, W De Jong, T Dunning, ... Bulletin of the American Physical Society 65, 2020 | 3 | 2020 |
| Excited state properties of 5-formylcytosine and 5-hydroxymethylcytosine J Mato, K Keipert, MS Gordon Molecular Physics 115 (21-22), 2721-2730, 2017 | 3 | 2017 |
| Protein Generation via Genome-scale Language Models with Bio-physical Scoring G Dharuman, L Ward, H Ma, PV Setty, O Gokdemir, S Foreman, M Emani, ... Proceedings of the SC'23 Workshops of The International Conference on High …, 2023 | | 2023 |
| NWChemEx-Project/PluginPlay R Richard, K Keipert, JM Waldrop, B Jong, M Keçeli, QI Mahmud, ... Ames Lab., Ames, IA (United States), 2023 | | 2023 |
| Parallel Tensor Network Simulator QTensor D Lykov, A Chen, H Chen, K Keipert, Z Zhang, T Gibbs, Y Alexeev APS March Meeting Abstracts 2022, Q36. 001, 2022 | | 2022 |
