Reynolds, J. G.; Graham, T. R.; Pearce, C. I. Ion hydration controls self-diffusion in multicomponent aqueous electrolyte solutions of NaNO2-NaOH-H2O. Journal of Molecular Liquids . 2022. 360, 119441. DOI: 10.1016/j.molliq.2022.119441 Determining the diffusive properties of multicomponent...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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...

A template to document AI prompts. There are four files associated with this DOI. There is a version of the template with and without examples. There is a PDF and Word copy of both versions. Please cite as: Sheridan, S. 2025. "AI Prompt Documentation Template." https://doi.org/10.17605/OSF.IO/K7FUZ...

The ability of high-density lipoprotein (HDL) to promote cellular cholesterol efflux is a more robust predictor of cardiovascular disease protection than HDL-cholesterol levels in plasma. Previously, we found that lipidated HDL containing both apolipoprotein A-I (APOA1) and A-II (APOA2) promotes...

Coronaviruses (CoV) emerge suddenly from animal reservoirs to cause novel diseases in new hosts. Discovered in 2012, the Middle East respiratory syndrome coronavirus (MERS-CoV) is endemic in camels in the Middle East and is continually causing local outbreaks and epidemics. While all three newly...

Climate change is expected to increase the frequency of hotter and more intense droughts accompanied by aberrant precipitation events. Such extreme environmental shifts can trigger a complex cascade of microbial physiological responses that can impact the microbial community structure and functions...