Kirill Okhotnikov

Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals

Kirill Okhotnikov, Thibault Charpentier, Sylvian Cadars · Journal of Cheminformatics · 2016 · 514 citations · Full text

Properties and Structures of RE₂O₃–Al₂O₃–SiO₂ (RE = Y, Lu) Glasses Probed by Molecular Dynamics Simulations and Solid-State NMR: The Roles of Aluminum and Rare-Earth Ions for Dictating the Microhardness

Shahriar Iftekhar, Bholanath Pahari, Kirill Okhotnikov et al. · The Journal of Physical Chemistry C · 2012 · 73 citations · Full text

Materials Science, Glass-ceramic, Molecular Dynamics +15

Local structures and Al/Si ordering in lanthanum aluminosilicate glasses explored by advanced 27Al NMR experiments and molecular dynamics simulations

Aleksander Jaworski, Baltzar Stevensson, Bholanath Pahari et al. · Physical Chemistry Chemical Physics · 2012 · 73 citations

Materials Science, Inorganic Chemistry, Materials Engineering +14

Composition‐Property‐Structure Correlations of Scandium Aluminosilicate Glasses Revealed by Multinuclear ⁴⁵ <scp> <scp>Sc</scp> </scp> , ²⁷ <scp> <scp>Al</scp> </scp> , and ²⁹ <scp> <scp>Si</scp> </scp> Solid‐State <scp>NMR</scp>

Bholanath Pahari, Shahriar Iftekhar, Aleksander Jaworski et al. · Journal of the American Ceramic Society · 2012 · 67 citations

New interatomic potential parameters for molecular dynamics simulations of rare-earth (RE = La, Y, Lu, Sc) aluminosilicate glass structures: exploration of RE3+ field-strength effects

Kirill Okhotnikov, Baltzar Stevensson, Mattias Edén · Physical Chemistry Chemical Physics · 2013 · 55 citations · Full text

Materials Science, Glass-ceramic, Molecular Dynamics +14