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Lista de obras de Jeanet Conradie

A DFT overview of high-valent iron, cobalt and nickel tetraamidomacrocyclic ligand (TAML) complexes: The end of innocence?

scientific article published on 28 February 2006

A DFT perspective on the structures and electronic spectra of the orange and blue isomers of photochromic dithizonatophenylmercury(II).

artículo científico publicado en 2008

A First TDDFT Study of Metallocorrole Electronic Spectra: Copper meso-Triarylcorroles Exhibit Hyper Spectra

scholarly article by Abraham Alemayehu et al published 17 March 2011 in European Journal of Inorganic Chemistry

A Metallocorrole with Orthogonal Pyrrole Rings

A thermally stable {FeNO}8complex: properties and biological reactivity of reduced MNO systems

Bis(acetylacetonato)copper(II) - structural and electronic data of the neutral, oxidized and reduced forms

scientific article published on 13 September 2019

Bonding in Low-Coordinate Environments: Electronic Structure of Distorted Square-Planar Iron-Imido Complexes With Pincer-Type Ligands

artículo científico publicado en 2008

Bonding in Low-Coordinate Environments:  Electronic Structure of Pseudotetrahedral Iron-Imido Complexes

artículo científico publicado en 2007

Broken-symmetry DFT spin densities of iron nitrosyls, including Roussin's red and black salts: striking differences between pure and hybrid functionals

artículo científico publicado en 2009

Capturing the spin state diversity of iron(III)-aryl porphyrins: OLYP is better than TPSSh.

artículo científico publicado en 2011

Catalytic generation of N2O3 by the concerted nitrite reductase and anhydrase activity of hemoglobin

artículo científico publicado en 2007

Chemical and electrochemical oxidation of [Rh(β-diketonato)(CO)(P(OCH2)3CCH3)]: an experimental and DFT study

artículo científico publicado en 2013

Cobalt- and Rhodium-Corrole-Triphenylphosphine Complexes Revisited: The Question of a Noninnocent Corrole

artículo científico publicado en 2017

Computational insight into the anticholinesterase activities and electronic properties of physostigmine analogs

artículo científico publicado en 2019

Correlation between the FeNO Angle and d−p Mixing in {FeNO}7Complexes

artículo científico publicado en 2011

Corrole as a binucleating ligand: preparation, molecular structure and density functional theory study of diboron corroles

artículo científico publicado en 2008

Corroles Cannot Ruffle

artículo científico publicado en 2011

Cyclic voltammetry data of polypyridine ligands and Co(II)-polypyridine complexes

Cyclic voltammograms and electrochemical data of FeII polypyridine complexes

artículo científico publicado en 2020

DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional

artículo científico publicado en 2007

DFT survey of monoboron and diboron corroles: regio- and stereochemical preferences for a constrained, low-symmetry macrocycle

artículo científico publicado en 2008

Density functional theory calculated data of different electronic states and bond stretch isomers of tris(trifluoroacetylacetonato)-manganese(III)

artículo científico publicado en 2019

Dithizone and its oxidation products: a DFT, spectroscopic, and X-ray structural study

artículo científico publicado en 2011

Electrochemical data of Co(II) complexes containing phenanthroline functionalized ligands

artículo científico publicado en 2018

Electrochemical data of polypyridine complexes of Ru(II)

artículo científico publicado en 2019

Electronic Structure and FeNO Conformation of Nonheme Iron−Thiolate−NO Complexes: An Experimental and DFT Study

artículo científico publicado en 2007

Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent Five-Coordinate Co(II) Corrole-Radical States

artículo científico publicado en 2017

Electronic Structure of Manganese Corroles Revisited: X-ray Structures, Optical and X-ray Absorption Spectroscopies, and Electrochemistry as Probes of Ligand Noninnocence

artículo científico publicado en 2018

Electronic Structure of Trigonal-Planar Transition-Metal-Imido Complexes:  Spin-State Energetics, Spin-Density Profiles, and the Remarkable Performance of the OLYP Functional.

artículo científico publicado en 2007

Electronic Structure of an Iron-Porphyrin−Nitrene Complex

artículo científico publicado en 2010

Electronic and structural data of 4’-substituted bis(2,2’;6’2’’-terpyridine)manganese in mono-, bis-, tris- and tetra-cationic states from DFT calculations

artículo científico publicado en 2022

Electronic ménages a trois: a molecular orbital perspective of protonated ferryl intermediates and synthetic models

artículo científico publicado en 2006

Electronic structure of a paramagnetic {MNO}6 complex: MnNO 5,5-tropocoronand

artículo científico publicado en 2010

Energetics of Saddling versus Ruffling in Metalloporphyrins: Unusual Ruffled Dodecasubstituted Porphyrins

artículo científico publicado en 2017

Exploration of the potential energy surface of the ethanol hexamer

artículo científico publicado en 2019

Exploration of the potential energy surfaces of small ethanol clusters

artículo científico publicado en 2020

Femtosecond laser spectroscopy and DFT studies of photochromic dithizonatomercury complexes

artículo científico publicado en 2014

Free-base porphyrins with localized NH protons. Can substituents alone stabilize the elusive cis tautomer?

scientific article published on 26 March 2020

Identification of chromosomal copy number changes associated with transformation of follicular lymphoma to diffuse large B-cell lymphoma

artículo científico publicado el 1 de septiembre de 2003

Intra-molecular electron communication, spectroscopic and conformational stability of the newly developed urethane modified polyetheramide coatings: Computational methods

artículo científico publicado en 2017

Iron(II) Corrole Anions

scientific article published on 07 November 2019

Iron(III)−Nitro Porphyrins: Theoretical Exploration of a Unique Class of Reactive Molecules

scientific article published on 01 June 2006

Isocorroles as Homoaromatic NIR-Absorbing Chromophores: A First Quantum Chemical Study

artículo científico publicado en 2018

Jahn–Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(ii) compounds

Large-Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia

artículo científico publicado en 2019

Ligand Noninnocence in Cobalt Dipyrrin-Bisphenols: Spectroscopic, Electrochemical, and Theoretical Insights Indicating an Emerging Analogy with Corroles

artículo científico publicado en 2019

Local versus global aromaticity in azuliporphyrin and benziporphyrin derivatives

Low-Energy States of Manganese–Oxo Corrole and Corrolazine: Multiconfiguration Reference ab Initio Calculations

artículo científico publicado en 2012

Main-Group-Element Isophlorin Complexes Revisited: The Question of a Subvalent Central Atom

artículo científico publicado en 2019

Mechanisms of Oxygen Atom Transfer between Main-Group Elements

Metallocorrole Interactions with Carbon Monoxide, Nitric Oxide, and Nitroxyl-A DFT Study of Low-Energy Bound States.

artículo científico publicado en 2016

Metalloporphyrin-Nitroxyl Interactions: The Low-Energy States of Reduced Manganese, Iron, and Cobalt Porphyrin Nitrosyls

artículo científico publicado en 2016

Molecular Structure and Conformation of Dinitrosylheme

artículo científico publicado el 30 de abril de 2003

Molecular structures of free-base corroles: nonplanarity, chirality, and enantiomerization.

artículo científico publicado en 2015

Mono- and Diboron Corroles: Factors Controlling Stoichiometry and Hydrolytic Reactivity

artículo científico publicado en 2014

Nature of the copper-nitrosyl intermediates of copper nitrite reductases during catalysis

artículo científico publicado en 2020

Norcorrole as a Delocalized, Antiaromatic System

artículo científico publicado en 2019

Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole

artículo científico publicado en 2008

Pentafluorosulfanyltrimethylsilane: A Nonexistent Molecule?

Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}7 Complexes

artículo científico publicado en 2018

Redox and Photophysical Properties of Four Subphthalocyanines Containing Ferrocenylcarboxylic Acid as Axial Ligands

scientific article published on 20 May 2020

Redox data of ferrocenylcarboxylic acids in dichloromethane and acetonitrile

scientific article published on 29 April 2020

Relationship between electrochemical potentials and substitution reaction rates of ferrocene-containing β-diketonato rhodium(I) complexes; cytotoxicity of [Rh(FcCOCHCOPh)(cod)].

artículo científico publicado en 2011

Singlet-Triplet Gaps of Cobalt Nitrosyls: Insights from Tropocoronand Complexes

artículo científico publicado en 2015

Solvation energies of the proton in methanol revisited and temperature effects

scientific article published on 01 November 2018

Spin states at a tipping point: what determines the dz2(1) ground state of nickel(III) tetra(tbutyl)porphyrin dicyanide?

artículo científico publicado en 2008

Square-Antiprismatic Eight-Coordinate Complexes of Divalent First-Row Transition Metal Cations: A Density Functional Theory Exploration of the Electronic–Structural Landscape

artículo científico publicado en 2015

Stable Eight-Coordinate Iron(III/II) Complexes

artículo científico publicado en 2010

Stereochemical Diversity of {MNO}10 Complexes: Molecular Orbital Analyses of Nickel and Copper Nitrosyls

scientific article published on 05 May 2014

Stereochemistry of Transition-Metal Dinitrosyl Complexes. A Molecular Orbital Rationale for the Attracto and Repulso Conformations

scientific article published on 15 April 2019

Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu

Structures and infrared spectroscopy of large sized protonated ammonia clusters

scientific article published on 01 December 2018

Structures and spectroscopy of the ammonia eicosamer, (NH3)n=20

artículo científico publicado en 2018

Synthesis and Molecular Structure of Gold Triarylcorroles

artículo científico publicado en 2011

Synthesis of Co(II)-NO(-) Complexes and Their Reactivity as a Source of Nitroxyl.

artículo científico publicado en 2016

Synthesis, Spectroscopy, Electrochemistry and DFT of Electron-Rich Ferrocenylsubphthalocyanines

scientific article published on 01 June 2020

Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) compounds, metal = Mn, Co and Ni

Synthesis, crystal structures, photoluminescence, electrochemistry and DFT study of aluminium(III) and gallium(III) complexes containing a novel tetradentate Schiff base ligand

artículo científico publicado en 2019

Tetrabenzoporphyrin and -mono-, -cis-di- and Tetrabenzotriazaporphyrin Derivatives: Electrochemical and Spectroscopic Implications of meso CH Group Replacement with Nitrogen

artículo científico publicado en 2015

Tetrahedral Pegs in Square Holes: Stereochemistry of Diboron Porphyrazines and Phthalocyanines

Tetrahedral Pegs in Square Holes: Stereochemistry of Diboron Porphyrazines and Phthalocyanines

The Blue-Violet Color of Pentamethylbismuth: A Visible Spin-Orbit Effect

artículo científico publicado en 2016

The Structural Chemistry of Metallocorroles: Combined X-ray Crystallography and Quantum Chemistry Studies Afford Unique Insights

artículo científico publicado en 2012

The Valence States of Copernicium and Flerovium

The challenge of being straight: explaining the linearity of a low-spin [FeNO]7 unit in a tropocoronand complex

artículo científico publicado en 2005

The stability, kinetics and inter-fragment electron communication of the tautomers of twelve selected β-diketone molecules: A computational study

artículo científico publicado en 2018

Theoretical Search for the Highest Valence States of the Coinage Metals: Roentgenium Heptafluoride May Exist

scientific article published on 15 June 2019

Trigonal bipyramidal iron(III) and manganese(III) oxo, sulfido, and selenido complexes. An electronic-structural overview

artículo científico publicado en 2006

Tris(β-ketoiminato)ruthenium(III) - Structural and electronic data of the neutral, oxidized and reduced forms

artículo científico publicado en 2019

Ultrafast Photochemistry of Dithizonatophenylmercury(II)

artículo científico publicado el 31 de agosto de 2011

Understanding the Unusually Straight: A Search For MO Insights into Linear {FeNO}7Units

artículo científico publicado en 2010

Understanding the unexpected linearity of the trans-{Mn(NO)2}8 unit in a phthalocyanine complex: some thoughts on dinitrosylheme intermediates in biology

artículo científico publicado en 2005

When being straight bends rules: a rationale for the linear FeNO unit in the low-spin square-pyramidal {FeNO}7 tetracyanonitrosylferrate(2-) anion.

artículo científico publicado en 2006