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Journal of Chemical Theory and Computation|November 3, 2011
Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica ExchangeIlja V Khavrutskii, Anders WallqvistJournal of Chemical Theory and Computation|December 15, 2010
Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica ExchangeIlja V Khavrutskii, Anders WallqvistThe Journal of Chemical Physics|October 2, 2007
Generalized gradient-augmented harmonic Fourier beads method with multiple atomic and/or center-of-mass positional restraintsIlja V Khavrutskii, J Andrew McCammonThe Journal of Chemical Physics|November 5, 2013
Exploring chemical reaction mechanisms through harmonic Fourier beads path optimizationIlja V Khavrutskii, Jason B Smith, Anders WallqvistInorganic Chemistry|January 18, 2005
Cooperative pull and push effects on the O-O bond cleavage in acylperoxo complexes of [(Salen)MnIIIL]: ensuring formation of manganese(V) oxo speciesIlja V Khavrutskii, Djamaladdin G Musaev, Keiji MorokumaJournal of the American Chemical Society|November 6, 2003
Insights into the structure and reactivity of acylperoxo complexes in the Kochi-Jacobsen-Katsuki catalytic system. A density functional studyIlja V Khavrutskii, Djamaladdin G Musaev, Keiji MorokumaInorganic Chemistry|April 15, 2003
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 studyIlja V Khavrutskii, Djamaladdin G Musaev, Keiji MorokumaJournal of Chemical Theory and Computation|September 28, 2011
Intrinsic Free Energy of the Conformational Transition of the KcsA Signature Peptide from Conducting to Nonconducting StateIlja V Khavrutskii, Mikolai Fajer, J Andrew McCammonThe Journal of Chemical Physics|February 6, 2008
Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads methodIlja V Khavrutskii, Joachim Dzubiella, J Andrew McCammonProceedings of the National Academy of Sciences of the United States of America|April 8, 2004
Epoxidation of unfunctionalized olefins by Mn(salen) catalyst using organic peracids as oxygen source: a theoretical studyIlja V Khavrutskii, Djamaladdin G Musaev, Keiji MorokumaPageof 3