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Pure Appl. Chem., 2013, Vol. 85, No. 1, pp. 159-199

http://dx.doi.org/10.1351/PAC-CON-12-06-03

Published online 2013-01-04

Multiscale modeling of solvation in chemical and biological nanosystems and in nanoporous materials

Andriy Kovalenko

National Institute for Nanotechnology, National Research Council, and Department of Mechanical Engineering, University of Alberta, 11421 Saskatchewan Dr., Edmonton, AB, T6G 2M9, Canada

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  • Silveira Rodrigo L., Stoyanov Stanislav R., Gusarov Sergey, Skaf Munir S., Kovalenko Andriy: Plant Biomass Recalcitrance: Effect of Hemicellulose Composition on Nanoscale Forces that Control Cell Wall Strength. J. Am. Chem. Soc. 2013, 135, 19048. <http://dx.doi.org/10.1021/ja405634k>
  • Fafard Jonathan, Lyubimova Olga, Stoyanov Stanislav R., Dedzo Gustave Kenne, Gusarov Sergey, Kovalenko Andriy, Detellier Christian: Adsorption of Indole on Kaolinite in Nonaqueous Media: Organoclay Preparation and Characterization, and 3D-RISM-KH Molecular Theory of Solvation Investigation. J. Phys. Chem. C 2013, 117, 18556. <http://dx.doi.org/10.1021/jp4064142>
  • Ishizuka Ryosuke, Yoshida Norio: Extended molecular Ornstein-Zernike integral equation for fully anisotropic solute molecules: Formulation in a rectangular coordinate system. J. Chem. Phys. 2013, 139, 084119. <http://dx.doi.org/10.1063/1.4819211>
  • Omelyan Igor, Kovalenko Andriy: Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: Accelerating with advanced extrapolation of effective solvation forces. J. Chem. Phys. 2013, 139, 244106. <http://dx.doi.org/10.1063/1.4848716>