The Potential of Neural Network Potentials von Duignan, Timothy T.

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From Surface Tension to Molecular Distribution: Modeling Surfactant Adsorption at the Air–Water Interface von Peng, Mengsu, Duignan, Timothy T, Nguyen, Cuong V, Nguyen, Anh V

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The Born model can accurately describe electrostatic ion solvation von Duignan, Timothy T, Zhao, X. S

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The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study von Lukens, W. W, Speldrich, M, Yang, P, Duignan, T. J, Autschbach, J, Kögerler, P

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Cavitation energies can outperform dispersion interactions von He, Suhang, Biedermann, Frank, Vankova, Nina, Zhechkov, Lyuben, Heine, Thomas, Hoffman, Roy E., De Simone, Alfonso, Duignan, Timothy T., Nau, Werner M.

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Understanding the scale of the single ion free energy: A critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumption von Duignan, Timothy T., Baer, Marcel D., Mundy, Christopher J.

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Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder von Duignan, Timothy T, Schenter, Gregory K, Fulton, John L, Huthwelker, Thomas, Balasubramanian, Mahalingam, Galib, Mirza, Baer, Marcel D, Wilhelm, Jan, Hutter, Jürg, Del Ben, Mauro, Zhao, X. S, Mundy, Christopher J

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Mass density fluctuations in quantum and classical descriptions of liquid water von Galib, Mirza, Duignan, Timothy T., Misteli, Yannick, Baer, Marcel D., Schenter, Gregory K., Hutter, Jürg, Mundy, Christopher J.

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Detecting the undetectable: The role of trace surfactant in the Jones-Ray effect von Duignan, Timothy T., Peng, Mengsu, Nguyen, Anh V., Zhao, X. S., Baer, Marcel D., Mundy, Christopher J.

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The surface potential explains ion specific bubble coalescence inhibition von Duignan, Timothy T.

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Method for Accurately Predicting Solvation Structure von Duignan, Timothy T, Mundy, Christopher J, Schenter, Gregory K, Zhao, X. S

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A continuum solvent model of ion-ion interactions in water von Duignan, Timothy T, Parsons, Drew F, Ninham, Barry W

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Approaches to hydration, old and new: Insights through Hofmeister effects von Ninham, Barry W., Duignan, Timothy T., Parsons, Drew F.

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Mitochondrial Transplantation for Myocardial Protection in Ex-Situ Perfused Hearts Donated after Cardio-Circulatory Death von Guariento, A., Doulamis, I.P., Duignan, T., Kido, T., Regan, W.L., Saeed, M., Hoganson, D.M., Emani, S.M., Matte, G.S., del Nido, P.J., McCully, J.D.

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Towards predictive design of electrolyte solutions by accelerating ab initio simulation with neural networks von Zhang, Junji, Pagotto, Joshua, Duignan, Timothy T.

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Understanding the Electrochemical Extraction of Lithium from Ultradilute Solutions von Sun, Kaige, Tebyetekerwa, Mike, Zeng, Xiangkang, Wang, Zhuyuan, Duignan, Timothy T., Zhang, Xiwang

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Ions interacting in solution: Moving from intrinsic to collective properties von Duignan, Timothy T., Baer, Marcel D., Mundy, Christopher J.

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Rechargeable Dual‐Carbon Batteries: A Sustainable Battery Technology von Tebyetekerwa, Mike, Duignan, Timothy T., Xu, Zhen, Song Zhao, Xiu

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Quantifying the Counterion-Specific Effect on Surfactant Adsorption Using Modeling, Simulation, and Experiments von Peng, Mengsu, Duignan, Timothy T, Nguyen, Anh V

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High-Throughput Aqueous Electrolyte Structure Prediction Using IonSolvR and Equivariant Graph Neural Network Potentials von Baker, Sophie, Pagotto, Joshua, Duignan, Timothy T., Page, Alister J.

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