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The dependence on ammonia pretreatment of N-O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study.Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects.Torsionally controlled electronic coupling in mixed-valence oxodimolybdenum nitrosyl scorpionates--a DFT study.Role of substrate positioning in the catalytic reaction of 4-hydroxyphenylpyruvate dioxygenase-A QM/MM Study.On the catalytic mechanism of (S)-2-hydroxypropylphosphonic acid epoxidase (HppE): a hybrid DFT study.Epimerization and desaturation by carbapenem synthase (CarC). A hybrid DFT study.Nitric oxide as a non-innocent ligand in (bio-)inorganic complexes: spin and electron transfer in Fe(II)-NO bond.Ammonia-modified Co(II) sites in zeolites: spin and electron density redistribution through the Co(II)-NO bond.Oxidation mechanism in the metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling.Three-dimensional quantitative structure-activity relationship (3 D-QSAR) and docking studies on (benzothiazole-2-yl) acetonitrile derivatives as c-Jun N-terminal kinase-3 (JNK3) inhibitors.Mechanism for cyclization reaction by clavaminic acid synthase. Insights from modeling studies.Conformational Stability and Spin States of Cobalt(II) Acetylacetonate: CASPT2 and DFT StudyAmmonia-modified Co(ii) sites in zeolites: IR spectroscopy and spin-resolved charge transfer analysis of NO adsorption complexesNitrogen Monoxide Interaction with Cu(I) Sites in Zeolites X and Y: Quantum Chemical Calculations and IR StudiesQuantum chemical modeling (DFT) of active species on the V-W-O catalyst surface in various redox conditionsCharacteristics of the ligand-binding site interaction for a series of arecoline-derived muscarinic agonists: a quantum chemical studyFirst-principles study on proton dissociation properties of fluorocarbon- and hydrocarbon-based membranes in low humidity conditionsElectronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio studyQuantum chemical modeling of electrochromism of tungsten oxide filmsMono- and dinitrosyls on copper(I) site in a zeolite model: effects of static correlationMechanism of benzylic hydroxylation by 4-hydroxymandelate synthase. A computational studyDFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?Peculiarities of the Electronic Structure of Cytochrome P450 Compound I: CASPT2 and DFT ModelingIR and NMR Studies of the Status of Al and Acid Sites in Desilicated Zeolite Y
P50
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0000-0002-6777-329X