Roy S - Search Results

1

Liquid-Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl₃) Enabled by Machine Learning Interatomic Potentials.

Chahal R, Gibson LD, Roy S, Bryantsev VS. Chahal R, et al. Among authors: roy s. J Phys Chem B. 2025 Jan 12. doi: 10.1021/acs.jpcb.4c06450. Online ahead of print. J Phys Chem B. 2025. PMID: 39801049

2

Finding Order in the Disordered Hydration Shell of Rapidly Exchanging Water Molecules around the Heaviest Alkali Cs⁺ and Fr.

Roy S, Bryantsev VS. Roy S, et al. J Phys Chem B. 2018 Dec 20;122(50):12067-12076. doi: 10.1021/acs.jpcb.8b08414. Epub 2018 Dec 7. J Phys Chem B. 2018. PMID: 30481028

3

Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl₂-KCl Mixtures.

Wu F, Roy S, Ivanov AS, Gill SK, Topsakal M, Dooryhee E, Abeykoon M, Kwon G, Gallington LC, Halstenberg P, Layne B, Ishii Y, Mahurin SM, Dai S, Bryantsev VS, Margulis CJ. Wu F, et al. Among authors: roy s. J Phys Chem Lett. 2019 Dec 19;10(24):7603-7610. doi: 10.1021/acs.jpclett.9b02845. Epub 2019 Nov 26. J Phys Chem Lett. 2019. PMID: 31738562

4

Connections between the Speciation and Solubility of Ni(II) and Co(II) in Molten ZnCl₂.

Gill SK, Huang J, Mausz J, Gakhar R, Roy S, Vila F, Topsakal M, Phillips WC, Layne B, Mahurin S, Halstenberg P, Dai S, Wishart JF, Bryantsev VS, Frenkel AI. Gill SK, et al. Among authors: roy s. J Phys Chem B. 2020 Feb 20;124(7):1253-1258. doi: 10.1021/acs.jpcb.0c00195. Epub 2020 Feb 12. J Phys Chem B. 2020. PMID: 31977217

5

Temperature Dependence of Short and Intermediate Range Order in Molten MgCl₂ and Its Mixture with KCl.

Wu F, Sharma S, Roy S, Halstenberg P, Gallington LC, Mahurin SM, Dai S, Bryantsev VS, Ivanov AS, Margulis CJ. Wu F, et al. Among authors: roy s. J Phys Chem B. 2020 Apr 9;124(14):2892-2899. doi: 10.1021/acs.jpcb.0c00745. Epub 2020 Mar 30. J Phys Chem B. 2020. PMID: 32148043

6

Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.

Roy S, Brehm M, Sharma S, Wu F, Maltsev DS, Halstenberg P, Gallington LC, Mahurin SM, Dai S, Ivanov AS, Margulis CJ, Bryantsev VS. Roy S, et al. J Phys Chem B. 2021 Jun 10;125(22):5971-5982. doi: 10.1021/acs.jpcb.1c03786. Epub 2021 May 26. J Phys Chem B. 2021. PMID: 34037400 Free article.

7

Heterogeneous Structure, Mechanisms of Counterion Exchange, and the Spacer Salt Effect in Complex Molten Salt Mixtures Including LaCl₃.

Emerson MS, Ivanov AS, Gallington LC, Maltsev DS, Halstenberg P, Dai S, Roy S, Bryantsev VS, Margulis CJ. Emerson MS, et al. Among authors: roy s. J Phys Chem B. 2024 Apr 25;128(16):3972-3980. doi: 10.1021/acs.jpcb.4c01429. Epub 2024 Apr 16. J Phys Chem B. 2024. PMID: 38624173 Free PMC article.

8

Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective.

Roy S , Wu F , Wang H , Ivanov AS , Sharma S , Halstenberg P , Gill SK , Milinda Abeykoon AM , Kwon G , Topsakal M , Layne B , Sasaki K , Zhang Y , Mahurin SM , Dai S , Margulis CJ , Maginn EJ , Bryantsev VS . Roy S , et al. Phys Chem Chem Phys. 2020 Oct 21;22(40):22900-22917. doi: 10.1039/d0cp03672b. Phys Chem Chem Phys. 2020. PMID: 32845262

9

Influence of a Heterocyclic Nitrogen-Donor Group on the Coordination of Trivalent Actinides and Lanthanides by Aminopolycarboxylate Complexants.

Grimes TS, Heathman CR, Jansone-Popova S, Ivanov AS, Roy S, Bryantsev VS, Zalupski PR. Grimes TS, et al. Among authors: roy s. Inorg Chem. 2018 Feb 5;57(3):1373-1385. doi: 10.1021/acs.inorgchem.7b02792. Epub 2018 Jan 5. Inorg Chem. 2018. PMID: 29303253

10

Hydration structure and water exchange kinetics at xenotime-water interfaces: implications for rare earth minerals separation.

Roy S, Wu L, Goverapet Srinivasan S, Stack AG, Navrotsky A, Bryantsev VS. Roy S, et al. Phys Chem Chem Phys. 2020 Apr 15;22(15):7719-7727. doi: 10.1039/d0cp00087f. Phys Chem Chem Phys. 2020. PMID: 32215419

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