Lambros, E.; B. Link; M. Chow; S. Hammes-Schiffer; X. Li. Solvent Induced Proton Polarization within the Nuclear-Electronic Orbital Framework. J. Phys. Chem. Lett. 2023. 14(12), 2990-2995. DOI: 10.1021/acs.jpclett.3c00471 To explicitly account for nuclear quantum effects and solvent environments in...

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...

Buttreddy, P.; J. Heo; T. Liu; L. Liu; W.T. Smith; X. Zhang; M. P. Prange; B. A. Legg; G. K. Schenter; J. J. De Yoreo; J. Chun; A. G. Stack; E. Nakouzi. Ion correlations decrease particle aggregation rate by altering interfacial solution structure to enhance hydration forces. ACS Nano . 2024. 18(38)...

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...

Chen, Q.; X. Zhang. Nanoparticle Self-Assemblies with Modern Complexity. MRS Bulletin , 2024, 49, 310-318. DOI: 10.1557/s43577-024-00700-1 Thanks to decades of tireless efforts, nanoparticle assemblies have reached an extremely high level of controllability, sophistication, and complexity, with new...

Reynolds, J. G.; Nienhuis, E. T.; Mergelsberg, S. T.; Pearce, C. I.; Rosso, K. M. The Apparent Reversal of the Law of Mass Action in Concentrated Multicomponent Aqueous Solutions. J Mol Liq . 2023. 377, 121470. DOI: 10.1016/j.molliq.2023.121470 Although it is well known that aqueous electrolyte...

Nienhuis, E. T.; T. R. Graham; N. L. D'Annunzio; M. I. Kowalska; J. A. LaVerne; T. M. Orlando; J. G. Reynolds; D. M. Camaioni; K. M. Rosso; C. I. Pearce; E. D. Walter. Cations impact radical reaction dynamics in concentrated multicomponent aqueous solutions. J. Chem. Phys. 2023. 158(22): 224503. DOI...

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...

Felsted, R. G.; Graham, T. R.; Zhao, Y.; Bazak, J. D.; Nienhuis, E.; Pauzauskie, P.; Joly, A; Pearce, C.; Wang, Z.; Rosso, K. Anionic effects on concentrated aqueous lithium ion dynamics. J. Phys. Chem. Lett . 2024, 15, 5076-5087. DOI: 10.1021/acs.jpclett.4c00585 The dynamics, orientational...

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...

Kundu, S.; Hu, H.; Li, X.; Schaible, M. J.; Orlando, T. M. Electron Scattering with Ethane Adsorbed on Rare Gas Multilayers: Hole Transfer, Coulomb Decay and Ion Dissociation. J. Chem. Phys . 2023. 158(12), 124309. DOI: 10.1063/5.0099594 Positive ion desorption following electron impact dissociative...

Riechers, S. L.; X. Zhang; J. A. LaVerne, K. M. Rosso. Direct Measurement of Mineral Dissolution Enhanced by X-ray Irradiation. J Phys. Chem . C. 2023. 127 (36), 17694-17699. DOI: 10.1021acs.jpcc.3c02817 Developing a predictive understanding of mineral-phase stability in extreme chemical conditions...

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...

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...

Zhao, Y.; Q. Guo; S. Xue; P. Chen; Q. Zhao; L. Liu; H. Hlushko; J. LaVerne; C. Pearce; A. Miao; Z. Wang; K. M. Rosso; X. Zhang. Effect of Adsorbed Carboxylates on the Dissolution of Boehmite Nanoplates in Highly Alkaline Solutions. ES&T . 2024. 58(4): 2017-2026. DOI: 10.1021/acs.est.3c06595...