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   https://doi.org/10.1063/1.4977037  

   Molavi Tabrizi, Amirhossein ; Goossens, Spencer ; Mehdizadeh Rahimi, Ali ; Knepley, Matthew ; Bardhan, Jaydeep P. ( March 2017 , The Journal of Chemical Physics)
2. Solvation thermodynamics of neutral and charged solutes using the solvation‐layer interface condition continuum dielectric model

   https://doi.org/10.1002/qua.25771  

   Mehdizadeh Rahimi, Ali ; Molavi Tabrizi, Amirhossein ; Goossens, Spencer ; Knepley, Matthew G. ; Bardhan, Jaydeep P. ( October 2018 , International Journal of Quantum Chemistry)

   We demonstrate that the solvation‐layer interface condition (SLIC) continuum dielectric model for molecular electrostatics, combined with a simple solvent‐accessible‐surface‐area (SASA)‐proportional model for nonpolar solvent effects, accurately predicts solvation entropies of neutral and charged small molecules. The SLIC/SASA model has only seven fitting parameters in total and achieves this accuracy using a training set with only 20 compounds. Despite this simplicity, solvation free energies and entropies are nearly as accurate as those predicted by the more sophisticated Langevin dipoles solvation model. Surprisingly, the model automatically reproduces the negligible contribution of electrostatics to the solvation of hydrophobic compounds. Opportunities for improvement include nonpolar solvation, anion solvation entropies, and heat capacities. More molecular realism may be needed for these quantities. To enable a future, explicit‐solvent‐based assessment of the SLIC/SASA implicit‐solvent model, we predict solvation entropies for the Mobley test set, which are available as Supporting Information.

    

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3. Evaluating the solvation properties of metal-containing ionic liquids using the solvation parameter model

   https://doi.org/10.1007/s00216-017-0802-z  

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4. Characterizing the Interplay between Polymer Solvation and Conformation

   https://doi.org/10.1021/acs.jpcb.1c02191  

   Dhabal, Debdas ; Jiang, Zhitong ; Pallath, Akash ; Patel, Amish J. ( May 2021 , The Journal of Physical Chemistry B)
5. Probing calcium solvation by XAS, MD and DFT calculations

   https://doi.org/10.1039/d0ra05905f  

   Yang, Feipeng ; Liu, Yi-Sheng ; Feng, Xuefei ; Qian, Kun ; Kao, Li Cheng ; Ha, Yang ; Hahn, Nathan T. ; Seguin, Trevor J. ; Tsige, Mesfin ; Yang, Wanli ; et al ( July 2020 , RSC Advances)

   The solvation shell structures of Ca 2+ in aqueous and organic solutions probed by calcium L-edge soft X-ray absorption spectroscopy (XAS) and DFT/MD simulations show the coordination number of Ca 2+ to be negatively correlated with the electrolyte concentration and the steric hindrance of the solvent molecule. In this work, the calcium L-edge soft XAS demonstrates its sensitivity to the surrounding chemical environment. Additionally, the total electron yield (TEY) mode is surface sensitive because the electron penetration depth is limited to a few nanometers. Thus this study shows its implications for future battery studies, especially for probing the electrolyte/electrode interface for electrochemical reactions under in situ /operando conditions. 

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