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Jacob's ladder for time-dependent density-functional theory: some rungs on the way to photochemical heaven.,
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Role of Cancellation of Errors in Ab Initio Calculations: Structure and Energetics of the OH- (H2O) System and Electric Dipole Properties of the Subsystems.,
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Structural and electrochemical study of metal carbonyl complexes with chelating bis- and tetrakis(diphenylphosphino)tetrathiafulvalenes.,
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Sulfide oxidation by hydrogen peroxide catalyzed by iron complexes: two metal centers are better than one.,
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Theoretical study of the hydrogen chloride trihydrate.,
, Int. J. Quantum Chem., Volume 90, Number 3, p.1151–1162, (2002)
Two New Terpyridine Dimanganese Complexes: A Manganese(III,III) Complex with a Single Unsupported Oxo Bridge and a Manganese(III,IV) Complex with a Dioxo Bridge. Synthesis, Structure, and Redox Properties.,
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14,15N NMR Shielding Constants from Density Functional Theory.,
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Binuclear Manganese Compounds of Potential Biological Significance. 1. Syntheses and Structural, Magnetic, and Electrochemical Properties of Dimanganese(II) and -(II,III) Complexes of a Bridging Unsymmetrical Phenolate Ligand.,
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Binuclear Manganese Compounds of Potential Biological Significance. Part 2. Mechanistic Study of Hydrogen Peroxide Disproportionation by Dimanganese Complexes: The Two Oxygen Atoms of the Peroxide End up in a Dioxo Intermediate.,
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Biologically relevant mono- and di-nuclear manganese II/III/IV complexes of mononegative pentadentate ligands.,
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On Early Events in the Pauson-Khand Reaction.,
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A High-Frequency and High-Field EPR Study of New Azide and Fluoride Mononuclear Mn(III) Complexes.,
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Photoinduced energy and electron transfer processes in heteropolynuclear polypyridyl complexes of Ru(II) and Fe(II).,
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Role of cancellation of errors in ab initio calculations: Structure and energetics of the OH- (H2O) system and electric dipole properties of the subsystems. [Erratum to document cited in CA138:45026].,
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Templated synthesis of a rotaxane with a [Ru(diimine)3]2+ core.,
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Comparison of polyoxo and polyoxothiometallate rings: a theoretical approach.,
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How single and bifurcated hydrogen bonds influence proton-migration rate constants, redox, and electronic properties of phenoxyl radicals.,
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Insight into the Reactivity of Olefins in the Pauson-Khand Reaction.,
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Investigation of a neat versus magnetically diluted powdered mononuclear MnII complex by high-field and high-frequency EPR spectroscopy.,
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Reactivity of Pyrido[4,3,2-kl]acridines: Regioselective Formation of 6-Substituted Derivatives.,
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Rotaxanes and Catenanes Built Around Octahedral Transition Metals,
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Structural Characterization and Electronic Properties Determination by High-Field and High-Frequency EPR of a Series of Five-Coordinated Mn(II) Complexes.,
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Supramolecular Systems: Templating,
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Synthesis and structural characterization of five-, six-, and seven-coordinate mononuclear manganese(II) complexes with N-tridentate ligands.,
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Synthesis of a persistent 1$\sigma$3,3$\sigma$3-diphosphaallyl cation featuring a localized phosphorus-carbon double bond.,
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{Time-Dependent Density-Functional Theory Investigation of the Fluorescence Behavior as a Function of Alkyl Chain Size for the 4-(N,N-Dimethylamino)benzonitrile-like Donor-Acceptor Systems 4-(N,N-Diethylamino)benzonitrile and 4-(N,N-Diisopropylamino)benzo,
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C-phosphoniophosphaalkenes as precursors of 1$\sigma$4,3$\sigma$2-diphosphaallenes: Scope and limitations.,
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Electrochemical and Chemical Formation of [Mn4IVO5(terpy)4(H2O)2]6+, in Relation with the Photosystem II Oxygen-Evolving Center Model [Mn2III,IVO2(terpy)2(H2O)2]3+.,
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EPR and magnetic properties of [Mn($μ$-Cl)2(bpy)]n: An unusual ferromagnetic interaction in a Mn(II) chloro-bridged polymer.,
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High-spin chloro mononuclear MnIII complexes: a multifrequency high-field EPR study.,
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Lewis base promoters in the Pauson-Khand reaction: A different scenario.,
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Light-driven expulsion of the sterically hindering ligand L in tris-diimine ruthenium(II) complexes of the Ru(phen)2(L)2+ family: a pronounced ring effect.,
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New Linear High-Valent Tetranuclear Manganese-Oxo Cluster Relevant to the Oxygen-Evolving Complex of Photosystem II with Oxo, Hydroxo, and Aqua Coordinated to a Single Mn(IV).,
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Photoinduced oxidation of [Mn(L)3]2+ and [Mn2O2(L)4]3+ (L = 2,2'-bipyridine and 4,4'-dimethyl-2,2'-bipyridine) with the [Ru(bpy)3]2+/-aryl diazonium salt system.,
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The reaction of nitrones with pyrroles and furan: an easy access to heteroaromatic hydroxylamines and bis(heteroaryl)alkanes,
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A Ruthenium(II)-Complexed Rotaxane Whose Ring Incorporates a 6,6′-Diphenyl-2,2′-bipyridine: Synthesis and Light-Driven Motions,
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A stable P-heterocyclic carbene.,
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Syntheses of S-Enantiomers of Hanishin, Longamide B, and Longamide B Methyl Ester from L-Aspartic Acid beta-Methyl Ester: Establishment of Absolute Stereochemistry,
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Synthesis of glycopeptides derived from L-glutamic acid and D-fructose analogues,
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Synthesis of multi-1,10-phenanthroline ligands with 1,3-phenylene linkers and their lithium complexes.,
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Tetranuclear polypyridyl complexes of RuII and FeII: Synthesis, electrochemical, photophysical and photochemical behaviour.,
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Theoretical and experimental investigation of the basicity of phosphino(silyl)carbenes.,
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Adsorption at the Liquid-Liquid Interface in the Biphasic Rhodium Catalyzed Hydroformylation of Olefins Promoted by Cyclodextrins: A Molecular Dynamics Study.,
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Alkali Cation Extraction by Calix[4]crown-6 to Room-Temperature Ionic Liquids. The Effect of Solvent Anion and Humidity Investigated by Molecular Dynamics Simulations.,
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The [BMI][Tf2N] Ionic Liquid/Water Binary System: A Molecular Dynamics Study of Phase Separation and of the Liquid-Liquid Interface.,
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Catecholase activity of a copper(II) complex with a macrocyclic ligand: unraveling catalytic mechanisms.,
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Comparing an Ionic Liquid to a Molecular Solvent in the Cesium Cation Extraction by a Calixarene: A Molecular Dynamics Study of the Aqueous Interfaces.,
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Copper-Catalyzed Asymmetric Conjugate Addition of Grignard Reagents to Trisubstituted Enones. Construction of All-Carbon Quaternary Chiral Centers.,
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Cyclodecapeptides to mimic the radical site of tyrosyl-containing proteins.,
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