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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 …
Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation.
Silveira RL, Stoyanov SR, Gusarov S, Skaf MS, Kovalenko A. Silveira RL, et al. Among authors: kovalenko a. J Phys Chem Lett. 2015 Jan 2;6(1):206-11. doi: 10.1021/jz502298q. Epub 2014 Dec 24. J Phys Chem Lett. 2015. PMID: 26263115
Plant biomass recalcitrance, a major obstacle to achieving sustainable production of second generation biofuels, arises mainly from the amorphous cell-wall matrix containing lignin and hemicellulose assembled into a complex supramolecular network that coats the cell …
Plant biomass recalcitrance, a major obstacle to achieving sustainable production of second generation biofuels, arises mainly from t …
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 …
Efficient treatment of solvation shells in 3D molecular theory of solvation.
Gusarov S, Pujari BS, Kovalenko A. Gusarov S, et al. Among authors: kovalenko a. J Comput Chem. 2012 Jun 30;33(17):1478-94. doi: 10.1002/jcc.22974. Epub 2012 Apr 20. J Comput Chem. 2012. PMID: 22522583
We developed a technique to decrease memory requirements when solving the integral equations of three-dimensional (3D) molecular theory of solvation, a.k.a. 3D reference interaction site model (3D-RISM), using the modified direct inversion in the iterative su …
We developed a technique to decrease memory requirements when solving the integral equations of three-dimensional (3D) molecular theo …
746 results