| 1 |
Origin of the Enhanced Binding Capability toward Axial Nitrogen Bases of Ni(II) Porphyrins Bearing Electron-Withdrawing Substituents: An Electronic Structure and Bond Energy Analysis
Amati M, Baerends EJ, Ricciardi G, Rosa A
Inorganic Chemistry, 59(16), 11528, 2020 |
| 2 |
The one-electron description of excited states: Natural excitation orbitals of density matrix theory and Kohn-Sham orbitals of density functional theory as ideal orbitals
van Meer R, Gritsenko OV, Baerends EJ
Chemical Physics Letters, 639, 315, 2015 |
| 3 |
The Importance of Large-Amplitude Motions for the Interpretation of Mid-Infrared Vibrational Absorption and Circular Dichroism Spectra: 6,6'-Dibromo-[1,1'-binaphthalene]-2,2'-diol in Dimethyl Sulfoxide
Heshmat M, Baerends EJ, Polavarapu PL, Nicu VP
Journal of Physical Chemistry A, 118(26), 4766, 2014 |
| 4 |
Hydroxylation Catalysis by Mononuclear and Dinuclear Iron Oxo Catalysts: a Methane Monooxygenase Model System versus the Fenton Reagent (FeO)-O-IV(H2O)(5)(2+)
Gopakumar G, Belanzoni P, Baerends EJ
Inorganic Chemistry, 51(1), 63, 2012 |
| 5 |
On the Equivalence of Conformational and Enantiomeric Changes of Atomic Configuration for Vibrational Circular Dichroism Signs
Heshmat M, Nicu VP, Baerends EJ
Journal of Physical Chemistry A, 116(13), 3454, 2012 |
| 6 |
Understanding Solvent Effects in Vibrational Circular Dichroism Spectra: [1,1'-Binaphthalene]-2,2'-diol in Dichloromethane, Acetonitrile, and Dimethyl Sulfoxide Solvents
Nicu VP, Baerends EJ, Polavarapu PL
Journal of Physical Chemistry A, 116(32), 8366, 2012 |
| 7 |
Cu(bipy)(2+)/TEMPO-Catalyzed Oxidation of Alcohols: Radical or Nonradical Mechanism?
Belanzoni P, Michel C, Baerends EJ
Inorganic Chemistry, 50(23), 11896, 2011 |
| 8 |
Is [FeO](2+) the Active Center Also in Iron Containing Zeolites? A Density Functional Theory Study of Methane Hydroxylation Catalysis by Fe-ZSM-5 Zeolite
Rosa A, Ricciardi G, Baerends EJ
Inorganic Chemistry, 49(8), 3866, 2010 |
| 9 |
Generation of Ferryl Species through Dioxygen Activation in Iron/EDTA Systems: A Computational Study
Bernasconi L, Baerends EJ
Inorganic Chemistry, 48(2), 527, 2009 |
| 10 |
What Singles out the FeO2+ Moiety? A Density-Functional Theory Study of the Methane-to-Methanol Reaction Catalyzed by the First Row Transition-Metal Oxide Dications MO(H2O)(p)(2+), M = V-Cu
Michel C, Baerends EJ
Inorganic Chemistry, 48(8), 3628, 2009 |
