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Page 1
Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives.
Int J Mol Sci. 2022 Jan 7;23(2):645. doi: 10.3390/ijms23020645.
Int J Mol Sci. 2022.
PMID: 35054840
Free PMC article.
Review.
Osmotic Method for Calculating Surface Pressure of Monolayers in Molecular Dynamics Simulations.
de Souza RM, Romeu FC, Ribeiro MCC, Karttunen M, Dias LG.
de Souza RM, et al.
J Chem Theory Comput. 2022 Apr 12;18(4):2042-2046. doi: 10.1021/acs.jctc.2c00109. Epub 2022 Mar 7.
J Chem Theory Comput. 2022.
PMID: 35254819
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Fine-Tuning the Polarizable CL&Pol Force Field for the Deep Eutectic Solvent Ethaline.
Maglia de Souza R, Karttunen M, Ribeiro MCC.
Maglia de Souza R, et al.
J Chem Inf Model. 2021 Dec 27;61(12):5938-5947. doi: 10.1021/acs.jcim.1c01181. Epub 2021 Nov 19.
J Chem Inf Model. 2021.
PMID: 34797679
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Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries.
de Souza RM, de Siqueira LJA, Karttunen M, Dias LG.
de Souza RM, et al.
J Chem Inf Model. 2020 Feb 24;60(2):485-499. doi: 10.1021/acs.jcim.9b00750. Epub 2019 Oct 30.
J Chem Inf Model. 2020.
PMID: 31634431
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