Ho, T. A.; Rosso, K. M.; Criscenti, L. J. Atomistic Mismatch Defines Energy−Structure Relationships during Oriented Attachment of Nanoparticles. J. Phys. Chem. Lett. 2022 . 13, 9339-9347. DOI: 10.1021/acs.jpclett.2c02511 Oriented attachment is an important crystal growth pathway in nature and has...

Lambros, E., B. Link, M. Chow, F. Lipparini, S. Hammes-Schiffer, X. Li. Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear–Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics. J. Phys. Chem. A . 2023. 127(44) 9322-9333. DOI: 10.1021/acs.jpca.3c03153...

Hlushko H.; Ramos-Ballesteros, A.; Chen, P.; Zhang, X.; Rosso, K. M.; Pearce, C. I., LaVerne, J. A. Effect of impurities on radical formation in gibbsite radiolysis. Phys. Chem. Chem. Phys. 2024, 26(13), 9867-9870. DOI: 10.1039/d3cp06305d The generation and stabilization of gamma radiation-induced...

Liu, Wei; Pouvreau, Maxime; Stack, Andrew; Yang, Xiaoning; Clark, Aurora E. Concentration Dependent Interfacial Chemistry of the NaOH(aq): Gibbsite Interface. PCCP . 2022. 24(35), 20988-21008. DOI: 10.1039/D2CP01997C Caustic conditions are often employed for dissolution of a wide variety of minerals...

Nienhuis, E. T.; Pouvreau, M.; Graham, T. R.; Prange, M. P.; Page, K.; Loring, J. S.; Stack, A. G.; Clark, A. E.; Schenter, G. K.; Rosso, K. M.; Pearce, C. I.; Wang, H.-W. Structure and reactivity of sodium aluminate complexes in alkaline solutions. J. Mol. Liq . 2022. 367(Part A), 120379. DOI: 10...

Pouvreau, M.; Q. Guo, H.-W. Wang, G.K. Schenter, C. I. Pearce, A. E. Clark, K. M. Rosso. An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry. J. Phys. Chem. Lett . 2023. 14, 6743-6748. DOI: 10.1021/acs.jpclett.3c01176 Reactive force...

Graham, T., Y. Wei, E. D. Walter, E. T. Nienhuis, J. Chun, G. K. Schenter, K. M. Rosso, C. I. Pearce, A. E. Clark. Tracking nitrite's deviation from Stokes–Einstein predictions with pulsed field gradient 15N NMR spectroscopy. Chemical Communications . 2023. 59(97), 14407-14410. DOI: 10.1039...

Pope, D. J., Prange, M. P., Clark, A. E., Rosso, K. M. Magnetic Contributions to Corundum-Eskolaite and Corundum-Hematite Phase Equilibria: a DFT Cluster Expansion Study. Am. Min . 2022. 108(6), 1109-1116. DOI: 10.2138/am-2022-8584 Magnetic contributions have the potential to significantly influence...

Zhang, H., Z. Wang, Y. Zhao, W. Cui, X. Zhang, S. Wang, E. D. Walter, M. J. Sassi, C. I. Pearce, S. B. Clark, K. M. Rosso. Metal Ion (Cr3+, Eu3+,UO23+) Adsorption on Gibbsite Nanoplates. Eng. Sci. 2023. 24, 896. DOI: 10.30919/es896 Gibbsite is a common and important aluminum hydroxide mineral in...

Li, S.; Lu, L.; Bhattacharyya, S.; Pearce, C. I.; Li, K.; Nienhuis,E.; Doumy, G.; Schaller, R. D.; Moeller, S.; Lin, M.-F.; Dakovski, G.; Hoffman, D.J.; Garratt, D.; Larsen, K.; Koralek, J. D.; Hampton, C. Y.; Cesar, D.; Duris, J.; Zhang, Z.; Sudar, N.; Cryan, J. P.; Marinelli, A.; Li, X.; Inhester...

Nakouzi, E.; S. Kerisit; B. A. Legg; S. Yadav; D. Li; A. G. Stack; C. J. Mundy; J. Chun; G. K. Schenter; J. J. De Yoreo. Solution Structure and Hydration Forces between Mica and Hydrophilic Versus Hydrophobic Surfaces. J. Phys. Chem C . 2023. 127 (5) 2741-2752. DOI: 10.1021/acs.jpcc.2c09120 Solid...

Wei, Y.; E. T. Nienhuis; S. T. Mergelsberg; T. R. Graham; Q. Guo, G. K. Schenter; C. I. Pearce; A.E. Clark. Cation Coordination Polyhedra Lead to Multiple Lengthscale Organization in Aqueous Electrolytes. Chem. Commun . 2023. 59 (69), 10400-10403. DOI: 10.1039/D3CC02416D Understanding multiple...

Liu, L.; B. A. Legg, W. Smith, L. M. Anovitz, X. Zhang, R. Harper, C. I. Pearce, K. M. Rosso, A. G. Stack, M. Bleuel, D. F. R. Mildner, G. K. Schenter, A. E. Clark, J. J. De Yoreo, J. Chun, E. Nakouzi. Predicting Outcomes of Nanoparticle Attachment by Connecting Atomistic, Interfacial, Particle, and...

Smith, W.; Pouvreau, M.; Rosso, K.; Clark, A.E. pH Dependent Reactivity of Boehmite Surfaces from First-Principles Molecular Dynamics. Phys. Chem. Chem. Phys . 2022. 24(23), 14177-14186. DOI: 10.1039/D2CP00534D pH dependent interfacial chemistry depends upon the distribution and respective pKa...

Graham, T. R.; Nienhuis, E. T.; Reynolds, J. G.; Marcial, J.; Loring, J. S.; Rosso, K. M.; Pearce, C. I. Sodium site occupancy and phosphate speciation in Natrophosphate are invariant to changes in NaF and Na3PO4 concentration. Inorg. Chem. Front . 2022. 9(19), 4864-4875. DOI: 10.1039/d2qi00868h...