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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...

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.; A. Kennedy, R. G. Felsted; R. A. Colina Ruiz; E. T. Nienhuis; K. M. Rosso, C. I. Pearce. Multinuclear PFGSTE NMR description of 39K, 23Na, 7Li, and 1H specific activation energies governing diffusion in alkali nitrite solutions. J. Magn. Reson . 2024. DOI: 10.1016/j.jmr.2024.107707...

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...

Liu, A; Chow M.; Wildman, A.; Frisch, M. J.; Hammes-Schiffer, S.; Li, X. Simultaneous Optimization of Nuclear-Electronic Orbitals. J. Phys. Chem . A. 2022. 126(39), 7033-7039. DOI: 10.1021/acs.jpca.2c05172 Accurate modeling of important nuclear quantum effects, such as nuclear delocalization, zero...

Chen, P.; Zhu, Y.; Bergman, R.; Xue, S.; Zhao, Y.; LaVerne, J.; Guo, X.; Pearce, C. I.; Wang, Z.; Chen, T.; Rosso, K.; Zhang, X. Effects of Ionizing Radiation on the Thermodynamic Stability of Boehmite and Gibbsite. J. Phys. Chem. C . 2024. 128(8), 3578-3587. DOI: 10.1021/acs.jpcc.3c08456 We...

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...

Zhao X.; Rangel Guillen, T.; Graham, T. R.; Chen, P.; Zhao, Y.; Mergelsberg, S. T.; Zhu, Z.; Wang, Z.; Rosso, K. M.; Guo, X.; Zhang, X.; Incorporation of rare earth elements Sc, Y and La into gibbsite. J. Chem. Eng . 2024. 485:149809. DOI: 10.1016/j.cej.2024.149809 Rare earth elements (REE) are...

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...

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...

Huestis, P.L.; Anovitz, L.M.; Kolesnikov, A.I.; Jensen, G.; Barker, J.; Bleuel, M.; Gagnon, C.; Mildner, D. F. R.; Zhang, X.; Zong, M.; LaVerne, J. A. Effects of γ-Irradiation, Cation Size and Salt Concentration on the Aggregation of Boehmite Nanoplatelets. J. Phys. Chem C . 2023. 127(10), 4896-4904...

Lambros, E., J. H. Fetherolf, S. Hammes-Schiffer, X. Li. A Many-Body Perspective of Nuclear Quantum Effects in Aqueous Clusters. J. Phys. Chem . Lett. 2024, 15, 4070-4075. DOI: 10.1021/acs.pclett.4c00439 Nuclear quantum effects play an important role in the structure and thermodynamics of aqueous...

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...

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...