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Page 1
Multi-scale modeling and synthesis of polyester ionomers.
Nikolić D, Moffat KA, Farrugia VM, Kobryn AE, Gusarov S, Wosnick JH, Kovalenko A. Nikolić D, et al. Among authors: kovalenko a. Phys Chem Chem Phys. 2013 Apr 28;15(16):6128-38. doi: 10.1039/c3cp44285c. Epub 2013 Mar 18. Phys Chem Chem Phys. 2013. PMID: 23507929
A closure relation to molecular theory of solvation for macromolecules.
Kobryn AE, Gusarov S, Kovalenko A. Kobryn AE, et al. Among authors: kovalenko a. J Phys Condens Matter. 2016 Oct 12;28(40):404003. doi: 10.1088/0953-8984/28/40/404003. Epub 2016 Aug 23. J Phys Condens Matter. 2016. PMID: 27549008
We propose a closure to the integral equations of molecular theory of solvation, particularly suitable for polar and charged macromolecules in electrolyte solution. ...Similarly to MSA, the KGK closure reduces the problem to a linear equation for the direct correlat …
We propose a closure to the integral equations of molecular theory of solvation, particularly suitable for polar and charged macromol …
Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package.
Gusarov S, Ziegler T, Kovalenko A. Gusarov S, et al. Among authors: kovalenko a. J Phys Chem A. 2006 May 11;110(18):6083-90. doi: 10.1021/jp054344t. J Phys Chem A. 2006. PMID: 16671679
To evaluate the accuracy of the present method, test calculations have been carried out for a number of small molecules, including four glycine conformers, a set of small organic compounds, and carbon nanotubes of various lengths in aqueous solution. ...This new dev …
To evaluate the accuracy of the present method, test calculations have been carried out for a number of small molecules, including fo …
3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes.
da Costa LM, Hayaki S, Stoyanov SR, Gusarov S, Tan X, Gray MR, Stryker JM, Tykwinski R, Carneiro JW, Sato H, Seidl PR, Kovalenko A. da Costa LM, et al. Among authors: kovalenko a. Phys Chem Chem Phys. 2012 Mar 21;14(11):3922-34. doi: 10.1039/c2cp23131j. Epub 2012 Feb 9. Phys Chem Chem Phys. 2012. PMID: 22322391
We applied a multiscale modeling approach that involves the statistical-mechanical three-dimensional reference interaction site model with the Kovalenko-Hirata closure approximation (3D-RISM-KH molecular theory of solvation) as well as density functional theory (DFT …
We applied a multiscale modeling approach that involves the statistical-mechanical three-dimensional reference interaction site model …
745 results