Publications by authors named "Irena Efremenko"

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Electron Density and Molecular Orbital Analyses of the Nature of Bonding in the η-CCH Agostic Rhodium Complexes Preceding the C-C and C-H Bond Cleavages.
Irena Efremenko

Molecules· October 2024

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Calcium-Ligand Cooperation Promoted Activation of NO, Amine, and H as well as Catalytic Hydrogenation of Imines, Quinoline, and Alkenes.
Yaoyu Liang, Irena Efremenko, Yael Diskin-Posner, Liat Avram, David Milstein

Angew Chem Int Ed Engl· May 2024

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Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls.
Irena Efremenko, Jan M L Martin

J Phys Chem A· October 2021

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The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees.
Minsik Cho, Nitai Sylvetsky, Sarah Eshafi, Golokesh Santra, Irena Efremenko

Chemphyschem· April 2020

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Molecular dynamics simulations of the interaction of Mouse and Torpedo acetylcholinesterase with covalent inhibitors explain their differential reactivity: Implications for drug design.
Nellore Bhanu Chandar, Irena Efremenko, Israel Silman, Jan M L Martin, Joel L Sussman

Chem Biol Interact· September 2019

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The kinetics and mechanism of oxidation of reduced phosphovanadomolybdates by molecular oxygen: theory and experiment in concert.
Alexander M Khenkin, Irena Efremenko, Jan M L Martin, Ronny Neumann

Phys Chem Chem Phys· March 2018

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Oxygenation of methylarenes to benzaldehyde derivatives by a polyoxometalate mediated electron transfer-oxygen transfer reaction in aqueous sulfuric Acid.
Bidyut Bikash Sarma, Irena Efremenko, Ronny Neumann

J Am Chem Soc· May 2015

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New ruthenium nitrosyl pincer complexes bearing an O2 ligand. Mono-oxygen transfer.
Eran Fogler, Irena Efremenko, Moti Gargir, Gregory Leitus, Yael Diskin-Posner

Inorg Chem· March 2015

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Polyoxometalate-catalyzed insertion of oxygen from O(2) into tin-alkyl bonds.
Alexander M Khenkin, Irena Efremenko, Jan M L Martin, Ronny Neumann

J Am Chem Soc· December 2013

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Computational insight into the initial steps of the Mars-van Krevelen mechanism: electron transfer and surface defects in the reduction of polyoxometalates.
Irena Efremenko, Ronny Neumann

J Am Chem Soc· December 2012

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Accumulation of explosives in hair--Part 3: Binding site study.
Jimmie C Oxley, James L Smith, Louis J Kirschenbaum, Suvarna Marimiganti, Irena Efremenko

J Forensic Sci· May 2012

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Protonation of phosphovanadomolybdates H(3+x)PV(x)Mo(12-x)O40: computational insight into reactivity.
Irena Efremenko, Ronny Neumann

J Phys Chem A· May 2011

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Synthetic and mechanistic pathways of cis and trans-hydroxytamoxifen drug derivatives reacting with Cp*Rh complexes that involve η1-N, η2-N,O, η1-O, and η6 bonding modes, via a novel N-π rearrangement; relative binding affinities and computer docking studies of cis and trans-η6-Cp*Rh-hydroxytamoxifen complexes at the estrogen, ERα and ERβ receptors, and growth inhibition to breast cancer cells.
Siden Top, Irena Efremenko, Marie Noelle Rager, Anne Vessières, Paul Yaswen

Inorg Chem· January 2011

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DFT study of the structure and reactivity of the terminal Pt(IV)-oxo complex bearing no electron-withdrawing ligands.
Irena Efremenko, Elena Poverenov, Jan M L Martin, David Milstein

J Am Chem Soc· October 2010

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Effect of CO on the oxidative addition of arene C-H bonds by cationic rhodium complexes.
Michael Montag, Irena Efremenko, Revital Cohen, Linda J W Shimon, Gregory Leitus

Chemistry· January 2010

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Photochemical reduction of carbon dioxide catalyzed by a ruthenium-substituted polyoxometalate.
Alexander M Khenkin, Irena Efremenko, Lev Weiner, Jan M L Martin, Ronny Neumann

Chemistry· January 2010

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A DFT study on the mechanism of a novel, regioselective, intramolecular N-pi rearrangement of cis and trans-eta1-N-Cp*Rh-hydroxytamoxifen complexes to their eta6 derivatives; potential breast cancer pharmaceuticals, and fluorescent probes.
Irena Efremenko, Siden Top, Jan M L Martin, Richard H Fish

Dalton Trans· June 2009

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The impact of weak C-H...Rh interactions on the structure and reactivity of trans-[Rh(CO)2(phosphine)2]+: an experimental and theoretical examination.
Michael Montag, Irena Efremenko, Revital Cohen, Gregory Leitus, Linda J W Shimon

Chemistry· December 2008

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Gd3+ complexes as potential spin labels for high field pulsed EPR distance measurements.
Arnold M Raitsimring, Chidambaram Gunanathan, Alexey Potapov, Irena Efremenko, Jan M L Martin

J Am Chem Soc· November 2007

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Predicting solute adsorption on activated carbon: phenol.
Irena Efremenko, Moshe Sheintuch

Langmuir· April 2006

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Enthalpy and entropy effects in hydrogen adsorption on carbon nanotubes.
Irena Efremenko, Moshe Sheintuch

Langmuir· July 2005

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