Physical Sciences Staff information

PNNL Publications

2024

• Song D., E.J. Bylaska, M.L. Sushko, and K.M. Rosso. 2024. "Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry." The Journal of Chemical Physics 160, no. 6:Art. No. 064112. PNNL-SA-194217. doi:10.1063/5.0190686
• Zhou J., D. Song, S.T. Mergelsberg, Y. Wang, N.M. Adhikari, N. Lahiri, and Y. Zhao, et al. 2024. "Facet-Dependent Dispersion and Aggregation of Aqueous Hematite Nanoparticles." Science Advances 10, no. 7:Art. No. eadi7494. PNNL-SA-192336. doi:10.1126/sciadv.adi7494

2023

• Lahiri N., D. Song, X. Zhang, X. Huang, K.A. Stoerzinger, O.Q. Carvalho, and P.P. Adiga, et al. 2023. "Interplay between Facets and Defects during the Dissociative and Molecular Adsorption of Water on Metal Oxide Surfaces." Journal of the American Chemical Society 145, no. 5:2930-2940. PNNL-SA-178848. doi:10.1021/jacs.2c11291
• Perdew J.P., S. ur Rahman Chowdhur, C. Shahi, A.D. Kaplan, D. Song, and E.J. Bylaska. 2023. "Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer." Journal of Physical Chemistry A 127, no. 1:384-389. PNNL-SA-179367. doi:10.1021/acs.jpca.2c07590

2022

• Wang Y., S. Xue, Q. Lin, D. Song, Y. He, L. Liu, and J. Zhou, et al. 2022. "Particle-based hematite crystallization is invariant to initial particle morphology." Proceedings of the National Academy of Sciences of the United States of America 119, no. 11:Art. No. e2112679119. PNNL-SA-170142. doi:10.1073/pnas.2112679119

2021

• Bylaska E.J., D. Song, E.S. Ilton, S.T. O'Leary, T.L. Torralba-Sanchez, and P.G. Tratnyek. 2021. "Building Toward the Future in Chemical and Materials Simulation with Accessible and Intelligently Designed Web Applications." In Annual Reports in Computational Chemistry. 163-208. PNNL-SA-165904. doi:10.1016/bs.arcc.2021.09.003
• Bylaska E.J., D. Song, N.P. Bauman, K. Kowalski, D. Claudino, and T.S. Humble. 2021. "Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations." Frontiers in Chemistry 9. PNNL-SA-155915. doi:10.3389/fchem.2021.603019
• Mergelsberg S.T., M.P. Prange, D. Song, E.J. Bylaska, S.A. Saslow, J.G. Catalano, and E.S. Ilton. 2021. "Resolving Configurational Disorder for Impurities in a Low Entropy Phase." The Journal of Physical Chemistry Letters 12, no. 24:5689-5694. PNNL-SA-161096. doi:10.1021/acs.jpclett.1c01218
• Wang Y., D. Song, Y. Zhou, C. Cheng, Y. Zhang, C.I. Pearce, and Z. Wang, et al. 2021. "Molecular examination of ion-pair competition in alkaline aluminate solutions using in situ liquid SIMS." Analytical Chemistry 93, no. 2:1068-1075. PNNL-SA-156223. doi:10.1021/acs.analchem.0c04070
• Zong M., D. Song, X. Zhang, X. Huang, X. Lu, and K.M. Rosso. 2021. "Facet-Dependent Photodegradation of Methylene Blue by Hematite Nanoplates in Visible Light." Environmental Science & Technology 55, no. 1:677-688. PNNL-SA-156265. doi:10.1021/acs.est.0c05592

2020

• Apra E., E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, and M. Valiev, et al. 2020. "NWChem: Past, Present, and Future." The Journal of Chemical Physics 152, no. 18:184102. PNNL-SA-151542. doi:10.1063/5.0004997
• Bylaska E.J., D. Song, and K.M. Rosso. 2020. "Electron Transfer Calculations Between Edge Sharing Octahedra in Hematite, Goethite, and Annite." Geochimica et Cosmochimica Acta 291. PNNL-SA-149955. doi:10.1016/j.gca.2020.04.036
• Liu L., D. Song, B. Jin, M.A. Sinnwell, J. Liu, J.J. De Yoreo, and M.L. Sushko. 2020. "Role of solvent-surfactant duality of ionic liquids in directing two-dimensional particle assembly." Journal of Physical Chemistry C 124, no. 44:24215-2422. PNNL-SA-155329. doi:10.1021/acs.jpcc.0c07221