검색결과 : 10건
| No. | Article |
|---|---|
| 1 |
Can the Gibbs Free Energy of Adsorption Be Predicted Efficiently and Accurately: An M05-2X DFT Study Michalkova A, Gorb L, Hill F, Leszczynski J Journal of Physical Chemistry A, 115(11), 2423, 2011 |
| 2 |
Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles Puzyn T, Rasulev B, Gajewicz A, Hu XK, Dasari TP, Michalkova A, Hwang HM, Toropov A, Leszczynska D, Leszczynski J Nature Nanotechnology, 6(3), 175, 2011 |
| 3 |
Interactions of nerve agents with model surfaces: Computational approach Michalkova A, Leszczynski J Journal of Vacuum Science & Technology A, 28(4), 1010, 2010 |
| 4 |
Effect of Charge Distribution on RDX Adsorption in IRMOF-10 Xiong RC, Keffer DJ, Fuentes-Cabrera M, Nicholson DM, Michalkova A, Petrova T, Leszczynski J, Odbadrakh K, Doss BL, Lewis JP Langmuir, 26(8), 5942, 2010 |
| 5 |
Thermodynamics and kinetics of intramolecular water assisted proton transfer in Na+-1-methylcytosine water complexes Michalkova A, Kosenkov D, Gorb L, Leszczynski J Journal of Physical Chemistry B, 112(29), 8624, 2008 |
| 6 |
Theoretical study of adsorption of tabun on calcium oxide clusters Michalkova A, Paukku Y, Majumdar D, Leszczynski J Chemical Physics Letters, 438(1-3), 72, 2007 |
| 7 |
Investigation on the low energy conformational surface of tabun to probe the role of its different conformers on biological activity Paukku Y, Michalkova A, Majumdar D, Leszczynski J Chemical Physics Letters, 422(4-6), 317, 2006 |
| 8 |
Theoretical study of adsorption of Sarin and Soman on tetrahedral edge clay mineral fragments Michalkova A, Martinez J, Zhikol OA, Gorb L, Shishkin OV, Leszczynska D, Leszczynski J Journal of Physical Chemistry B, 110(42), 21175, 2006 |
| 9 |
Adsorption of sarin and soman on dickite: An ab initio ONIOM study Michalkova A, Gorb L, Ilchenko M, Zhikol OA, Shishkin OV, Leszczynski J Journal of Physical Chemistry B, 108(6), 1918, 2004 |
| 10 |
Theoretical study of the adsorption and decomposition of sarin on magnesium oxide Michalkova A, Ilchenko M, Gorb L, Leszczynski J Journal of Physical Chemistry B, 108(17), 5294, 2004 |