Vyalov I - Search Results

1

Implicit solvent methods for free energy estimation.

Decherchi S, Masetti M, Vyalov I, Rocchia W. Decherchi S, et al. Among authors: vyalov i. Eur J Med Chem. 2015 Feb 16;91:27-42. doi: 10.1016/j.ejmech.2014.08.064. Epub 2014 Aug 25. Eur J Med Chem. 2015. PMID: 25193298 Free PMC article. Review.

2

Including diverging electrostatic potential in 3D-RISM theory: The charged wall case.

Vyalov I, Rocchia W. Vyalov I, et al. J Chem Phys. 2018 Mar 21;148(11):114106. doi: 10.1063/1.5019596. J Chem Phys. 2018. PMID: 29566525

3

Solute-solvent cavity and bridge functions. I. Varying size of the solute.

Vyalov I, Chuev G, Georgi N. Vyalov I, et al. J Chem Phys. 2014 Aug 21;141(7):074505. doi: 10.1063/1.4892876. J Chem Phys. 2014. PMID: 25149799

4

The local phase transitions of the solvent in the neighborhood of a solvophobic polymer at high pressures.

Budkov YA, Vyalov II, Kolesnikov AL, Georgi N, Chuev GN, Kiselev MG. Budkov YA, et al. Among authors: vyalov ii. J Chem Phys. 2014 Nov 28;141(20):204904. doi: 10.1063/1.4902092. J Chem Phys. 2014. PMID: 25429959

5

Assessment of the potential models of acetone/CO2 and ethanol/CO2 mixtures by computer simulation and thermodynamic integration in liquid and supercritical states.

Idrissi A, Vyalov I, Kiselev M, Jedlovszky P. Idrissi A, et al. Among authors: vyalov i. Phys Chem Chem Phys. 2011 Sep 28;13(36):16272-81. doi: 10.1039/c1cp21042d. Epub 2011 Aug 11. Phys Chem Chem Phys. 2011. PMID: 21833424

6

Supercritical ammonia: a molecular dynamics simulation and vibrational spectroscopic investigation.

Tassaing T, Soetens JC, Vyalov I, Kiselev M, Idrissi A. Tassaing T, et al. Among authors: vyalov i. J Chem Phys. 2010 Dec 7;133(21):214505. doi: 10.1063/1.3506868. J Chem Phys. 2010. PMID: 21142306

7

Detailed insight into the hydrogen bonding interactions in acetone-methanol mixtures. A molecular dynamics simulation and Voronoi polyhedra analysis study.

Idrissi A, Polok K, Gadomski W, Vyalov I, Agapov A, Kiselev M, Barj M, Jedlovszky P. Idrissi A, et al. Among authors: vyalov i. Phys Chem Chem Phys. 2012 May 7;14(17):5979-87. doi: 10.1039/c2cp24101c. Epub 2012 Mar 23. Phys Chem Chem Phys. 2012. PMID: 22446731

8

On the characterization of inhomogeneity of the density distribution in supercritical fluids via molecular dynamics simulation and data mining analysis.

Idrissi A, Vyalov I, Georgi N, Kiselev M. Idrissi A, et al. Among authors: vyalov i. J Phys Chem B. 2013 Oct 10;117(40):12184-8. doi: 10.1021/jp404873a. Epub 2013 Sep 26. J Phys Chem B. 2013. PMID: 24015951

9

Heterogeneity of the local structure in sub- and supercritical ammonia: a Voronoi polyhedra analysis.

Idrissi A, Vyalov I, Kiselev M, Fedorov MV, Jedlovszky P. Idrissi A, et al. Among authors: vyalov i. J Phys Chem B. 2011 Aug 11;115(31):9646-52. doi: 10.1021/jp204078u. Epub 2011 Jul 18. J Phys Chem B. 2011. PMID: 21766807

10

Extraction of site-site bridge functions and effective pair potentials from simulations of polar molecular liquids.

Chuev GN, Vyalov I, Georgi N. Chuev GN, et al. Among authors: vyalov i. J Comput Chem. 2014 May 15;35(13):1010-23. doi: 10.1002/jcc.23586. Epub 2014 Mar 23. J Comput Chem. 2014. PMID: 24659143

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