| Year |
Citation |
Score |
| 2023 |
Richard RM, Keipert K, Waldrop J, Keçeli M, Williams-Young D, Bair R, Boschen J, Crandall Z, Gasperich K, Mahmud QI, Panyala A, Valeev E, van Dam H, de Jong WA, Windus TL. PluginPlay: Enabling exascale scientific software one module at a time. The Journal of Chemical Physics. 158. PMID 37171197 DOI: 10.1063/5.0147903 |
0.623 |
|
| 2021 |
Manathunga M, Jin C, Cruzeiro VWD, Miao Y, Mu D, Arumugam K, Keipert K, Aktulga HM, Merz KM, Götz AW. Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program. Journal of Chemical Theory and Computation. PMID 34062061 DOI: 10.1021/acs.jctc.1c00145 |
0.328 |
|
| 2021 |
Kowalski K, Bair R, Bauman NP, Boschen JS, Bylaska EJ, Daily J, de Jong WA, Dunning T, Govind N, Harrison RJ, Keçeli M, Keipert K, Krishnamoorthy S, Kumar S, Mutlu E, et al. From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Chemical Reviews. PMID 33788546 DOI: 10.1021/acs.chemrev.0c00998 |
0.677 |
|
| 2019 |
Richard RM, Bertoni C, Boschen JS, Keipert K, Pritchard B, Valeev EF, Harrison RJ, de Jong WA, Windus TL. Developing a Computational Chemistry Framework for the Exascale Era Computing in Science & Engineering. 21: 48-58. DOI: 10.1109/MCSE.2018.2884921 |
0.365 |
|
| 2018 |
Sundriyal V, Keipert K, Sosonkina M, Gordon MS. Effect of frequency scaling granularity on energy-saving strategies The International Journal of High Performance Computing Applications. 33: 590-601. DOI: 10.1177/1094342018774405 |
0.542 |
|
| 2017 |
Mato J, Keipert K, Gordon MS. Excited state properties of 5-formylcytosine and 5-hydroxymethylcytosine Molecular Physics. 115: 2721-2730. DOI: 10.1080/00268976.2017.1311424 |
0.512 |
|
| 2016 |
Fedorov DA, Pruitt SR, Keipert K, Gordon MS, Varganov SA. Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between (3)B1 and (1)A1 States of GeH2. The Journal of Physical Chemistry. A. PMID 27064356 DOI: 10.1021/Acs.Jpca.6B01406 |
0.599 |
|
| 2015 |
Keipert K, Mitra G, Sunriyal V, Leang SS, Sosonkina M, Rendell AP, Gordon MS. Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems. Journal of Chemical Theory and Computation. 11: 5055-61. PMID 26574303 DOI: 10.1021/Acs.Jctc.5B00713 |
0.435 |
|
| 2015 |
Harabuchi Y, Ono Y, Maeda S, Taketsugu T, Keipert K, Gordon MS. Nontotally symmetric trifurcation of an SN 2 reaction pathway. Journal of Computational Chemistry. PMID 26511597 DOI: 10.1002/Jcc.24241 |
0.472 |
|
| 2014 |
Harabuchi Y, Keipert K, Zahariev F, Taketsugu T, Gordon MS. Dynamics simulations with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* states. The Journal of Physical Chemistry. A. 118: 11987-98. PMID 25181251 DOI: 10.1021/Jp5072428 |
0.484 |
|
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