Lista de obras - Ewa Broclawik - Dominio Público Uruguay

15-P-13-Properties of Cu2+ and Cu+ cations in MFI framework: DFT and IR studies

artículo científico publicado en 2001

Acidic hydroxyl groups in zeolites X and Y: a correlation between infrared and solid-state NMR spectra

artículo científico publicado en 1994

Ammonia-modified Co(II) sites in zeolites: spin and electron density redistribution through the Co(II)-NO bond.

artículo científico publicado en 2016

Ammonia-modified Co(ii) sites in zeolites: IR spectroscopy and spin-resolved charge transfer analysis of NO adsorption complexes

artículo científico publicado en 2014

Application of similarity matrices and genetic neural networks in quantitative structure-activity relationships of 2- or 4-(4-Methylpiperazino)pyrimidines: 5-HT(2A) receptor antagonists

artículo científico publicado en 2000

Characteristics of the ligand-binding site interaction for a series of arecoline-derived muscarinic agonists: a quantum chemical study

scientific article published on 01 May 2000

Conformational Stability and Spin States of Cobalt(II) Acetylacetonate: CASPT2 and DFT Study

artículo científico publicado en 2009

DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?

artículo científico publicado en 2011

Electronic propensity of Cu(II) versus Cu(I) sites in zeolites to activate NO — Spin- and orbital-resolved Cu–NO electron transfer

artículo científico publicado en 2013

Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study

artículo científico publicado en 2010

Electronic view on ethene adsorption in Cu(I) exchanged zeolites

artículo científico publicado en 2010

Epimerization and desaturation by carbapenem synthase (CarC). A hybrid DFT study

artículo científico publicado en 2006

First Principle Calculations for the Non-Heme Iron Centers of Lipoxygenases: Geometrical and Spectral Properties

First-principles study on proton dissociation properties of fluorocarbon- and hydrocarbon-based membranes in low humidity conditions

scientific article published on 01 September 2006

Heterogeneity of Hydroxyl Groups in Faujasites of Various Si/Al: IR and NMR Studies, Quantum Chemical MNDO Calculations

artículo científico publicado en 1994

IR and NMR Studies of the Status of Al and Acid Sites in Desilicated Zeolite Y

scientific article published on 20 December 2019

Mechanism for cyclization reaction by clavaminic acid synthase. Insights from modeling studies

artículo científico publicado en 2007

Mechanism of benzylic hydroxylation by 4-hydroxymandelate synthase. A computational study

artículo científico publicado en 2012

Molecular dynamics study on the ligand recognition by tandem SH3 domains of p47phox, regulating NADPH oxidase activity

artículo científico publicado en 2006

Mono- and Dinitrosyls on Copper(I) Site in a Zeolite Model: Effects of Static Correlation ⬇️

artículo científico publicado el 29 de septiembre de 2011

Nitric oxide as a non-innocent ligand in (bio-)inorganic complexes: spin and electron transfer in Fe(II)-NO bond

artículo científico publicado en 2014

Nitrogen Monoxide Interaction with Cu(I) Sites in Zeolites X and Y: Quantum Chemical Calculations and IR Studies

On the Catalytic Mechanism of (S)‐2‐Hydroxypropylphosphonic Acid Epoxidase (HppE): A Hybrid DFT Study ⬇️

artículo científico publicado el 13 de noviembre de 2012

On the nature of spin- and orbital-resolved Cu+–NO charge transfer in the gas phase and at Cu(I) sites in zeolites

artículo científico publicado en 2012

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

artículo científico publicado en 2007

O—H stretching frequencies in NaHX and NaHY zeolites: IR spectroscopic studies and quantum chemical calculations

artículo científico publicado en 1996

Peculiarities of the Electronic Structure of Cytochrome P450 Compound I: CASPT2 and DFT Modeling

artículo científico publicado en 2007

Quantum chemical modeling (DFT) of active species on the V-W-O catalyst surface in various redox conditions

scientific article published on 01 May 2000

Quantum chemical modeling of electrochromism of tungsten oxide films

artículo científico publicado en 2006

Quantum chemical studies for oxidation of morpholine by Cytochrome P450.

artículo científico publicado en 2008

Role of substrate positioning in the catalytic reaction of 4-hydroxyphenylpyruvate dioxygenase-A QM/MM Study.

artículo científico publicado en 2014

Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects.

artículo científico publicado en 2016

The dependence on ammonia pretreatment of N-O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study.

artículo científico publicado en 2017

The mechanism of the reaction of intradiol dioxygenase with hydroperoxy probe

artículo científico publicado en 2011

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.

artículo científico publicado en 2006

Torsionally controlled electronic coupling in mixed-valence oxodimolybdenum nitrosyl scorpionates--a DFT study.

artículo científico publicado en 2010

T–O–T skeletal vibration in CuZSM-5 zeolite: IR study and quantum chemical modeling

artículo científico publicado en 2000

Why Cu+ in ZSM-5 framework is active in DeNO reaction—quantum chemical calculations and IR studies

artículo científico publicado en 2002

Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling

artículo científico publicado en 2021

Lista de obras de Ewa Broclawik

15-P-13-Properties of Cu2+ and Cu+ cations in MFI framework: DFT and IR studies

Acidic hydroxyl groups in zeolites X and Y: a correlation between infrared and solid-state NMR spectra

Ammonia-modified Co(II) sites in zeolites: spin and electron density redistribution through the Co(II)-NO bond.

Ammonia-modified Co(ii) sites in zeolites: IR spectroscopy and spin-resolved charge transfer analysis of NO adsorption complexes

Application of similarity matrices and genetic neural networks in quantitative structure-activity relationships of 2- or 4-(4-Methylpiperazino)pyrimidines: 5-HT(2A) receptor antagonists

Characteristics of the ligand-binding site interaction for a series of arecoline-derived muscarinic agonists: a quantum chemical study

Conformational Stability and Spin States of Cobalt(II) Acetylacetonate: CASPT2 and DFT Study

DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?

Electronic propensity of Cu(II) versus Cu(I) sites in zeolites to activate NO — Spin- and orbital-resolved Cu–NO electron transfer

Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study

Electronic view on ethene adsorption in Cu(I) exchanged zeolites

Epimerization and desaturation by carbapenem synthase (CarC). A hybrid DFT study

First Principle Calculations for the Non-Heme Iron Centers of Lipoxygenases: Geometrical and Spectral Properties

First-principles study on proton dissociation properties of fluorocarbon- and hydrocarbon-based membranes in low humidity conditions

Heterogeneity of Hydroxyl Groups in Faujasites of Various Si/Al: IR and NMR Studies, Quantum Chemical MNDO Calculations

IR and NMR Studies of the Status of Al and Acid Sites in Desilicated Zeolite Y

Mechanism for cyclization reaction by clavaminic acid synthase. Insights from modeling studies

Mechanism of benzylic hydroxylation by 4-hydroxymandelate synthase. A computational study

Molecular dynamics study on the ligand recognition by tandem SH3 domains of p47phox, regulating NADPH oxidase activity

Mono- and Dinitrosyls on Copper(I) Site in a Zeolite Model: Effects of Static Correlation ⬇️

Nitric oxide as a non-innocent ligand in (bio-)inorganic complexes: spin and electron transfer in Fe(II)-NO bond

Nitrogen Monoxide Interaction with Cu(I) Sites in Zeolites X and Y: Quantum Chemical Calculations and IR Studies

On the Catalytic Mechanism of (S)‐2‐Hydroxypropylphosphonic Acid Epoxidase (HppE): A Hybrid DFT Study ⬇️

On the nature of spin- and orbital-resolved Cu+–NO charge transfer in the gas phase and at Cu(I) sites in zeolites

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

O—H stretching frequencies in NaHX and NaHY zeolites: IR spectroscopic studies and quantum chemical calculations

Peculiarities of the Electronic Structure of Cytochrome P450 Compound I: CASPT2 and DFT Modeling

Quantum chemical modeling (DFT) of active species on the V-W-O catalyst surface in various redox conditions

Quantum chemical modeling of electrochromism of tungsten oxide films

Quantum chemical studies for oxidation of morpholine by Cytochrome P450.

Role of substrate positioning in the catalytic reaction of 4-hydroxyphenylpyruvate dioxygenase-A QM/MM Study.

Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects.

The dependence on ammonia pretreatment of N-O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study.

The mechanism of the reaction of intradiol dioxygenase with hydroperoxy probe

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.

Torsionally controlled electronic coupling in mixed-valence oxodimolybdenum nitrosyl scorpionates--a DFT study.

T–O–T skeletal vibration in CuZSM-5 zeolite: IR study and quantum chemical modeling

Why Cu+ in ZSM-5 framework is active in DeNO reaction—quantum chemical calculations and IR studies

Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling