| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 559 | 2020 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 215 | 2020 |
| Electrode performance and analysis of reversible solid oxide fuel cells with proton conducting electrolyte of BaCe0. 5Zr0. 3Y0. 2O3− δ F He, D Song, R Peng, G Meng, S Yang Journal of Power Sources 195 (11), 3359-3364, 2010 | 187 | 2010 |
| Facet-dependent photodegradation of methylene blue by hematite nanoplates in visible light M Zong, D Song, X Zhang, X Huang, X Lu, KM Rosso Environmental Science & Technology 55 (1), 677-688, 2020 | 76 | 2020 |
| Understanding competitive phosphate and silicate adsorption on goethite by connecting batch experiments with density functional theory calculations P Chen, D Song, X Zhang, Q Xie, Y Zhou, H Liu, L Xu, T Chen, KM Rosso Environmental Science & Technology 56 (2), 823-834, 2022 | 25 | 2022 |
| Symmetry breaking with the SCAN density functional describes strong correlation in the singlet carbon dimer JP Perdew, STUR Chowdhury, C Shahi, AD Kaplan, D Song, EJ Bylaska The Journal of Physical Chemistry A 127 (1), 384-389, 2022 | 15 | 2022 |
| Particle-based hematite crystallization is invariant to initial particle morphology Y Wang, S Xue, Q Lin, D Song, Y He, L Liu, J Zhou, M Zong, JJ De Yoreo, ... Proceedings of the National Academy of Sciences 119 (11), e2112679119, 2022 | 15 | 2022 |
| NWChem: Past, present, and future M Valiev, HJJ van Dam, Y Alexeev, J Anchell, V Anisimov, FW Aquino, ... J. Chem. Phys 152, 184102, 2020 | 15 | 2020 |
| Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite EJ Bylaska, D Song, KM Rosso Geochimica et Cosmochimica Acta 291, 79-91, 2020 | 14 | 2020 |
| Quantum solvers for plane-wave hamiltonians: Abridging virtual spaces through the optimization of pairwise correlations EJ Bylaska, D Song, NP Bauman, K Kowalski, D Claudino, TS Humble Frontiers in Chemistry 9, 603019, 2021 | 12 | 2021 |
| Interplay between facets and defects during the dissociative and molecular adsorption of water on metal oxide surfaces N Lahiri, D Song, X Zhang, X Huang, KA Stoerzinger, OQ Carvalho, ... Journal of the American Chemical Society 145 (5), 2930-2940, 2023 | 11 | 2023 |
| Vázquez-Mayagoitia, P E Aprà, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... Verma, O. Villa, A. Vishnu, KD Vogiatzis, D. Wang, JH Weare, MJ Williamson …, 2020 | 11 | 2020 |
| Role of the solvent–surfactant duality of ionic liquids in directing two-dimensional particle assembly L Liu, D Song, B Jin, MA Sinnwell, J Liu, JJ De Yoreo, ML Sushko The Journal of Physical Chemistry C 124 (44), 24215-24222, 2020 | 9 | 2020 |
| Building toward the future in chemical and materials simulation with accessible and intelligently designed web applications EJ Bylaska, D Song, ES Ilton, S O’Leary, TL Torralba-Sánchez, ... Annual Reports in Computational Chemistry 17, 163-208, 2021 | 8 | 2021 |
| Resolving Configurational Disorder for Impurities in a Low-Entropy Phase ST Mergelsberg, M Prange, D Song, EJ Bylaska, SA Saslow, JG Catalano, ... The Journal of Physical Chemistry Letters 12 (24), 5689-5694, 2021 | 7 | 2021 |
| Periodic plane-wave electronic structure calculations on quantum computers D Song, NP Bauman, G Prawiroatmodjo, B Peng, C Granade, KM Rosso, ... Materials Theory 7 (1), 2, 2023 | 5 | 2023 |
| Molecular examination of ion-pair competition in alkaline aluminate solutions using in situ liquid SIMS Y Wang, D Song, Y Zhou, C Cheng, Y Zhang, CI Pearce, Z Wang, ... Analytical Chemistry 93 (2), 1068-1075, 2020 | 5 | 2020 |
| Symmetry breaking in density functional theory due to dirac exchange for a hydrogen molecule M Holst, H Hu, J Lu, JL Marzuola, D Song, J Weare arXiv preprint arXiv:1902.03497, 2019 | 3 | 2019 |
| NWChem: Past, present, and future A Edoardo, E Bylaska, W Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of Chemical Physics, 2020, vol. 152, núm. 18, p. 182102, 2020 | 2 | 2020 |
| Development and application of hybrid AIMD/cDFT simulations for atomic-to-mesoscale chemistry D Song, EJ Bylaska, ML Sushko, KM Rosso The Journal of Chemical Physics 160 (6), 2024 | 1 | 2024 |
