| 1 |
Free Energy for the Permeation of Na+ and Cl- Ions and Their Ion-Pair through a Zwitterionic Dimyristoyl Phosphatidylcholine Lipid Bilayer by Umbrella Integration with Harmonic Fourier Beads
Khavrutskii IV, Gorfe AA, Lu BZ, McCammon JA
Journal of the American Chemical Society, 131(5), 1706, 2009 |
| 2 |
Computational insights into the mechanism of radical generation in B-12-dependent methylmalonyl-CoA mutase
Kwiecien RA, Khavrutskii IV, Musaev DG, Morokuma K, Banerjee R, Paneth P
Journal of the American Chemical Society, 128(4), 1287, 2006 |
| 3 |
Cooperative pull and push effects on the O-O bond cleavage in acylperoxo complexes of [(Salen)(MnL)-L-III]: Ensuring formation of manganese(V) oxo species
Khavrutskii IV, Musaev DG, Morokuma K
Inorganic Chemistry, 44(2), 306, 2005 |
| 4 |
Axial ligand and solvent effects on the O-O bond activation in acylperoxo complexes of [(Salen)(MnL)-L-III]: Mn-IV versus Mn-V oxo species
Khavrutskii IV, Rahim RR, Musaev DG, Morokuma K
Journal of Physical Chemistry B, 108(12), 3845, 2004 |
| 5 |
Does the active site of mammalian glutathione peroxidase (GPx) contain water molecules? An ONIOM study
Prabhakar R, Musaev DG, Khavrutskii IV, Morokuma K
Journal of Physical Chemistry B, 108(34), 12643, 2004 |
| 6 |
Structure, stability, and electronic and NMR properties of various oxo- and nitrido-derivatives of [L(Salen)Mn(III)](+), where L = none and imidazole. A density functional study
Khavrutskii IV, Musaev DG, Morokuma K
Inorganic Chemistry, 42(8), 2606, 2003 |
| 7 |
Insights into the structure and reactivity of acylperoxo complexes in the Kochi-Jacobsen-Katsuki catalytic system. A density functional study
Khavrutskii IV, Musaev DG, Morokuma K
Journal of the American Chemical Society, 125(45), 13879, 2003 |
| 8 |
EPR detection and characterization of high-valent manganese complexes in Mn-III(Salen) catalyzed aerobic olefin epoxidation
Bryliakov KP, Khavrutskii IV, Talsi EP, Kholdeeva OA
Reaction Kinetics and Catalysis Letters, 71(1), 183, 2000 |
