I. Cukrowski

发表

Competition reaction-based prediction of polyamines’ stepwise protonation constants: a case study involving 1,4,7,10-tetraazadecane (2,2,2-tet)

Adedapo Adeyinka, B. Bulling, I. Cukrowski, 2016, Theoretical Chemistry Accounts.

Density functional theory in prediction of four stepwise protonation constants for nitrilotripropanoic acid (NTPA).

I. Cukrowski, K. Govender, 2009, The journal of physical chemistry. A.

Density functional theory and isodesmic reaction based prediction of four stepwise protonation constants, as log KH(n), for nitrilotriacetic acid. The importance of a kind and protonated form of a reference molecule used.

I. Cukrowski, K. Govender, 2010, The journal of physical chemistry. A.

CpNiBr(NHC) complexes as pre-catalysts in the chemoselective anaerobic oxidation of secondary aryl alcohols: Experimental and DFT studies

B. Bulling, I. Cukrowski, P. H. V. Rooyen, 2017 .

A unified molecular‐wide and electron density based concept of chemical bonding

I. Cukrowski, 2021, WIREs Computational Molecular Science.

Evaluation of Equilibria with Use of Artificial Neural Networks (ANN). II. ANN and Experimental Design as a Tool in Electrochemical Data Evaluation for Fully Dynamic (Labile) Metal Complexes

M. Farková, J. Havel, I. Cukrowski, 2001 .

Synthesis, structure and DFT study of asymmetrical NHC complexes of cymantrene derivatives and their application in the dehydrogenative dimerization reaction of thiols

I. Cukrowski, P. H. V. Rooyen, Marilé Landman, 2017 .

Molecular Orbitals Support Energy-Stabilizing 'Bonding' Nature of Bader's Bond Paths.

Jurgens H. de Lange, I. Cukrowski, D. V. van Niekerk, 2020, The journal of physical chemistry. A.

Modeling and spectroscopic studies of bisphosphonate-bone interactions. The Raman, NMR and crystallographic investigations of Ca-HEDP complexes.

I. Cukrowski, D. Liles, P. H. van Rooyen, 2007, Bone.

Analysis of the composition of the passive film on iron under pitting conditions in 0.05M NaOH/NaCl using Raman microscopy in situ with anodic polarisation and MCR-ALS

I. Cukrowski, J. Comins, M. Nieuwoudt, 2012 .

Origin of Hydrocarbons Stability from Computational Perspective - A Case Study of Ortho-Xylene Isomers.

Dariusz W. Szczepanik, I. Cukrowski, M. Mitoraj, 2020, Chemphyschem : a European journal of chemical physics and physical chemistry.

The analysis of pH‐dependent protonated conformers of 1‐hydroxyethylidene‐1,1‐diphosphonic acid by means of FT‐Raman spectroscopy, multivariate curve resolution and DFT modelling

I. Cukrowski, P. H. V. Rooyen, W. Barnard, 2009 .

A density functional theory- and atoms in molecules-based study of NiNTA and NiNTPA complexes toward physical properties controlling their stability. A new method of computing a formation constant.

I. Cukrowski, K. Govender, 2010, Inorganic chemistry.

A potentiometric and differential pulse polarographic study of CdII with 1-hydroxyethylenediphosphonic acid

I. Cukrowski, J. Zeevaart, N. V. Jarvis, 1999 .

Evaluation of a Peak Potential of an Uncomplexed Metal Ion in Speciation Study of Labile Metal–Ligand Systems by Polarography. Stability Constant Determination of CdII and PbII with Picolinic Acid at a Fixed LT:MT Ratio and Varied pH

I. Cukrowski, Sharon A. Loader, 1998 .

Modelling of Cadmium(II) Species Formed With N,N′-Bis(2-pyridylmethyl)-1,2-diaminoethane and Optimisation of Stability Constants by the Use of Polarographic Complex Formation Curves for Labile Metal–Ligand Systems

I. Cukrowski, 1997 .

Experimental and calculated complex formation curves for a labile metal-ligand system : A differential pulse polarographic study of the Pb(II) -(N, N, N', N'-tetramethylethylenediamine) -OH system at fixed ligand to metal ratio and varied pH

I. Cukrowski, Michael S. Adsetts, 1997 .

Formation constant calculation for non-labile complexes based on a labile part of the metal-ligand system. A differential pulse polarographic study at fixed ligand to metal ratio and varied pH: application to polarographically inactive complexes

R. Hancock, I. Cukrowski, R. Luckay, 1996 .

Modeling of a CdII–N-(2-hydroxyethyl)ethylenediamine system and optimization of stability constants by the use of complex formation curves. A polarographic study at a fixed L:M ratio and varied pH

I. Cukrowski, 1997 .

Experimental and calculated complex formation curves for mixed, dynamic and semi-dynamic, metal–ligand systems.

I. Cukrowski, 1999 .

Polarographic Complex Formation Curves for Fully Inert Metal‐Ligand System

I. Cukrowski, 1999 .

A REP-FAMSEC Method as a Tool in Explaining Reaction Mechanisms: A Nucleophilic Substitution of 2-Phenylquinoxaline as a DFT Case Study

I. Cukrowski, W. Nxumalo, Brian Kamogelo Mdhluli, 2021, Molecules.

Molecular mechanics parameters for the modelling of four-coordinate Zn(II) porphyrins

H. Marques, I. Cukrowski, 2003 .

A reaction energy profile and fragment attributed molecular system energy change (FAMSEC)-based protocol designed to uncover reaction mechanisms: a case study of the proline-catalysed aldol reaction.

I. Cukrowski, D. Riley, George Dhimba, 2019, Physical chemistry chemical physics : PCCP.

A differential pulse polarographic study of bismuthIII complexes with macrocyclic ligands 1,4,7,10-tetraazacyclododecane and 1,4,7,10-tetrakis (2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane. An out-of-cell determination of stability constants of polarographically active and inactive bismuth comple

I. Cukrowski, R. Luckay, 1998 .

Pulse polarography study of the complexes of lead with azacrown [2,2,2]cryptand in the presence of an excess of competing sodium ion

E. Cukrowska, R. Hancock, I. Cukrowski, 1995 .

Design of ligands containing the o-hydroxybenzyl group. Metal-complexing properties of N,N″-bis(2-hydroxybenzyl)diethylenetriamine-N,N′,N″-triacetic acid

M. Brechbiel, E. Cukrowska, R. Hancock, 1994 .

DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)(6-n)]2+ complexes.

Pradeep R. Varadwaj, H. Marques, I. Cukrowski, 2008, The journal of physical chemistry. A.

A Molecular-Wide and Electron Density-Based Approach in Exploring Chemical Reactivity and Explicit Dimethyl Sulfoxide (DMSO) Solvent Molecule Effects in the Proline Catalyzed Aldol Reaction

I. Cukrowski, D. Riley, George Dhimba, 2022, Molecules.

DFT RX3LYP and RPBEPBE studies on the structural, electronic, and vibrational properties of some amino-alcohol ligands

Pradeep R. Varadwaj, H. Marques, I. Cukrowski, 2009 .

Using artificial neural networks to develop molecular mechanics parameters for the modelling of metalloporphyrins. III. Five coordinate Zn(II) porphyrins and the metalloprophyrins of the early 3d metals

H. Marques, I. Cukrowski, C. Skopec, 2005 .

Physical nature of interactions in Zn(II) complexes with 2,2'-bipyridyl: quantum theory of atoms in molecules (QTAIM), interacting quantum atoms (IQA), noncovalent interactions (NCI), and extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) comparative studies.

Jurgens H. de Lange, I. Cukrowski, M. Mitoraj, 2014, The journal of physical chemistry. A.

Structural-topological preferences and protonation sequence of aliphatic polyamines: a theoretical case study of tetramine trien

I. Cukrowski, Adedapo S. Adeyinka, 2015, Journal of Molecular Modeling.

The unusual protonation constants of cyclam. A potentiometric, crystallographic and molecular mechanics study

R. Hancock, A. Martell, I. Cukrowski, 1996 .

Co-ordination of weak field ligands by N-acetylmicroperoxidase-8 (NAcMP8), a ferric haempeptide from cytochrome c, and the influence of the axial ligand on the reduction potential of complexes of NAcMP8

H. Marques, I. Cukrowski, Preeti R. Vashi, 2000 .

Using artificial neural networks to develop molecular mechanics parameters for the modelling of metalloporphyrins: Part IV. Five-, six-coordinate metalloporphyrins of Mn, Co, Ni and Cu

H. Marques, I. Cukrowski, C. Skopec, 2006 .

Synthesis, stability and structure of the complex of bismuth( III ) with the nitrogen-donor macrocycle 1,4,7,10-tetraazacyclododecane. The role of the lone pair on bismuth( III ) and lead( II ) in determining co-ordination geometry

R. Hancock, R. Rogers, I. Cukrowski, 1997 .

COMPLEXATION OF BIIII BY NITROGEN DONOR LIGANDS. A POLAROGRAPHIC STUDY

E. Cukrowska, R. Hancock, I. Cukrowski, 1995 .

The affinity of bismuth(III) for nitrogen-donor ligands

R. Hancock, I. Cukrowski, Jeremiah Mashishi, 1993 .

A density functional theory and quantum theory of atoms-in-molecules analysis of the stability of Ni(II) complexes of some amino alcohol ligands.

Pradeep R. Varadwaj, H. Marques, I. Cukrowski, 2011, The journal of physical chemistry. A.

Study of protonation of 1,4,7-tris(2-hydroxyethyl)-1,4,7-triazacyclononane, and its complexes with metal ions, by crystallography, polarography, potentiometry, molecular mechanics and NMR

R. Hancock, I. Cukrowski, J. Reibenspies, 1996 .

THE NEUTRAL OXYGEN DONOR IN COMPLEXES OF LEAD AND CADMIUM: A DIFFERENTIAL PULSE POLAROGRAPHIC, POTENTIOMETRIC AND CALORIMETRIC STUDY

R. Hancock, W. V. Otterlo, I. Cukrowski, 1995 .

FALDI‐based decomposition of an atomic interaction line leads to 3D representation of the multicenter nature of interactions

Ignacy Cukrowski, Jurgens Hendrik de Lange, Daniel M. E. van Niekerk, 2018, J. Comput. Chem..

Protonation constant of monoaza-12-crown-4 ether and stability constants with selected metal ions in aqueous solution in the presence of an excess of sodium ion: a potentiometric and differential pulse polarographic study at fixed ligand to metal ratio and varied pH.

E. Cukrowska, I. Cukrowski, 1998, Talanta.

The growth of the passive film on iron in 0.05 M NaOH studied in situ by Raman micro‐spectroscopy and electrochemical polarisation. Part I: near‐resonance enhancement of the Raman spectra of iron oxide and oxyhydroxide compounds

I. Cukrowski, J. Comins, M. Nieuwoudt, 2011 .

The growth of the passive film on iron in 0.05 M NaOH studied in situ by Raman microspectroscopy and electrochemical polarization. Part II: In situ Raman spectra of the passive film surface during growth by electrochemical polarization

I. Cukrowski, J. Comins, M. Nieuwoudt, 2011 .

Influence of electronic and steric effects on stability constants and electrochemical reversibility of divalent ion complexes with glycine and sarcosine. A glass electrode potentiometric, sampled direct current polarographic, virtual potentiometric, and molecular modelling study.

H. Marques, I. Cukrowski, T. S. Mkwizu, 2007, Analytica chimica acta.

Voltammetry as virtual potentiometric sensor in modelling of a metal/ligand system and refinement of stability constants. Part 5 Complexation studies of hydrolysis-prone lead(II) with glycine and sarcosine by sampled-direct-current polarography involving virtual potential

I. Cukrowski, T. S. Mkwizu, P. P. Magampa, 2006 .

Interacting quantum fragments‐rooted preorganized‐interacting fragments attributed relative molecular stability of the BeII complexes of nitrilotriacetic acid and nitrilotri‐3‐propionic acid

Ignacy Cukrowski, Paidamwoyo Mangondo, I. Cukrowski, 2016, J. Comput. Chem..

Measurements and Modeling To Determine the Reduction Potential of Uncomplexed Bi(III) in Nitrate Solutions for Application in Bi(III)-Ligand Equilibria Studies by Voltammetry.

I. Cukrowski, C. Billing, 2016, The journal of physical chemistry. B.

A Novel Approach to Monitoring of the Diffusion Junction Potential in Speciation Studies by Polarography Under very Acidic Conditions. Part I: The Reversible Cd(II)‐Picolinic Acid System

I. Cukrowski, C. Billing, 2013 .

Voltammetry as a Virtual Potentiometric Sensor in Modeling of a Metal‐Ligand System and Refinement of Stability Constants. Part 1. Polarographic and Glass Electrode Potentiometric Study of a Dynamic Cd‐Glycine System

I. Cukrowski, J. M. Zhang, 2004 .

Modelling the interaction of several bisphosphonates with hydroxyapatite using the generalised AMBER force field

H. Marques, I. Cukrowski, Janine M. Robinson, 2006 .

DFT and isodesmic reaction based prediction of four stepwise protonation constants, as log KH (n) , for Nitrilotriacetic Acid (NTA). The importance of a kind and protonated form of a reference molecule used.

I. Cukrowski, K. Govender, 2009 .

On the Stability of Cis‐ and Trans‐2‐Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS‐NOCV Schemes

Ignacy Cukrowski, Filip Sagan, Mariusz Pawel Mitoraj, 2016, J. Comput. Chem..

Complex Formation in the Region of Metal Hydrolysis and M(OH)2 Precipitation. A Glass Electrode Potentiometric and Polarographic Study of Cd–(AMPSO)x–(OH)y and Zn–(AMPSO)x–(OH)y Systems

I. Cukrowski, H. Soares, C. M. M. Machado, 2006 .

Interpretation of non-Nernstian slopes in graphic analysis of data collected in pH range close to deprotonation of a ligand Part I. A glass electrode potentiometric and polarographic study of Cd-(TAPSO)x-(OH)y and Zn-(TAPSO)x-(OH)y systems.

I. Cukrowski, H. Soares, C. M. M. Machado, 2006, Talanta.

Voltammetry as a virtual potentiometric sensor in modelling of a metal-ligand system and refinement of stability constants. Part 4. An electrochemical study of NiII complexes with methylene diphosphonic acid.

I. Cukrowski, J. Zeevaart, Daniel Mogano, 2005, Journal of inorganic biochemistry.

Graphic Data Analysis and Complex Formation Curves as Modelling and Optimization Tools in Potentiometric and Voltammetric Speciation Studies of a Pb ? (TAPSO)x ? (OH)y System

I. Cukrowski, H. Soares, C. M. M. Machado, 2005 .

Challenges in modelling and optimisation of stability constants in the study of metal complexes with monoprotonated ligands. Part I. A glass electrode potentiometric and polarographic study of a Cu-TAPSO-OH system

I. Cukrowski, P. Gameiro, H. Soares, 2003 .

Challenges in modelling and optimisation of stability constants in the study of metal complexes with monoprotonated ligands

I. Cukrowski, H. Soares, C. M. M. Machado, 2003 .

A polarographic method of speciation for labile metal-ligand systems based on mass-balance equations. A differential pulse polarographic study at fixed ligand to metal ratio and varied pH

I. Cukrowski, 1996 .

Coordination Sites for Sodium and Potassium Ions in Nucleophilic Adeninate Contact ion-Pairs: A Molecular-Wide and Electron Density-Based (MOWED) Perspective

I. Cukrowski, L. Pilcher, Dominique M. S. Buyens, 2022, Molecules.

Solvent‐directed Regioselective Benzylation of Adenine: Characterization of N9‐benzyladenine and N3‐benzyladenine

I. Cukrowski, L. Pilcher, Dominique M. S. Buyens, 2017 .

Hydrogen–hydrogen bonding: A stabilizing interaction in strained chelating rings of metal complexes in aqueous phase

Chérif F. Matta, Ignacy Cukrowski, I. Cukrowski, 2010 .

Low-spin complexes of Ni2+ with six NH3 and H2O ligands: A DFT–RX3LYP study

H. Marques, I. Cukrowski, P. Varadwaj, 2009 .

Protonation sequence of linear aliphatic polyamines from intramolecular atomic energies and charges

I. Cukrowski, C. Matta, 2011 .

Physico–chemical Modelling of Adlayer Phase Formation via Surface–limited Reactions of Copper in Relation to Sequential Electrodeposition of Multilayered Platinum on Crystalline Gold

I. Cukrowski, T. S. Mkwizu, 2014 .

Reliability of interacting quantum atoms (IQA) data computed from post-HF densities: impact of the approximation used.

I. Cukrowski, P. Polestshuk, 2017, Physical chemistry chemical physics : PCCP.

Quantifying individual (anti)bonding molecular orbitals' contributions to chemical bonding.

Jurgens H. de Lange, I. Cukrowski, D. V. van Niekerk, 2019, Physical chemistry chemical physics : PCCP.

Reliability of HF/IQA, B3LYP/IQA, and MP2/IQA data in interpreting the nature and strength of interactions.

I. Cukrowski, 2019, Physical chemistry chemical physics : PCCP.

Exploring fundamental differences between red- and blue-shifted intramolecular hydrogen bonds using FAMSEC, FALDI, IQA and QTAIM

Jurgens H. de Lange, I. Cukrowski, D. V. van Niekerk, 2017, Structural Chemistry.

On the origin of the relative stability of Zn(II)NTA and Zn(II)NTPA metal complexes. An insight from the IQA, IQF, and pi-FARMS methods

I. Cukrowski, Paidamwoyo Mangondo, 2017 .

IQA-embedded fragment attributed molecular system energy change in exploring intramolecular interactions

I. Cukrowski, 2015 .

Evaluating common QTAIM and NCI interpretations of the electron density concentration through IQA interaction energies and 1D cross-sections of the electron and deformation density distributions

I. Cukrowski, Adedapo S. Adeyinka, J. Lange, 2015 .

Direct zinc determination in highly acidic media using ASV with an expoxy-resin-impregnated graphite electrode

E. Cukrowska, I. Cukrowski, 1982 .

Solution Equilibria. A Unified Mathematical Treatment of Potentiometric and Polarographic Data in a Metal–Ligand Equilibrium Study at a Fixed Ligand to Metal Ratio and Various pH Values

I. Cukrowski, Geoffrey Ngigi, 2001 .

Direct zinc determination in commercial sulphuric acid by dpasv. Comparison of rotating disc and stationary graphite electrodes.

E. Cukrowska, I. Cukrowski, 1993, Talanta.

Molecular mechanics modelling of porphyrins. Using artificial neural networks to develop metal parameters for four-coordinate metalloporphyrins

Ignacy Cukrowski, H. Marques, I. Cukrowski, 2002 .

The effect of chelate ring size on metal ion size-based selectivity in polyamine ligands containing pyridyl and saturated nitrogen donor groups

G. Anderegg, E. Cukrowska, R. Hancock, 1995 .

Subtractive anodic stripping voltammetry at a blocked set of electrodes

E. Cukrowska, I. Cukrowski, K. Sykut, 1981 .

New type of epoxy resin impregnated graphite electrode for anodic stripping voltammetry

E. Cukrowska, I. Cukrowski, K. Sykut, 1980 .

Multilayered nanoclusters of platinum and gold : insights on electrodeposition pathways, electrocatalysis, surface and bulk compositional properties

M. Mathe, I. Cukrowski, T. S. Mkwizu, 2013 .

Electrochemical Performance of Coated Titanium Anodes in Concentrated Chromium VI Solutions

M. Ntunka, I. Cukrowski, A. Bryson, 2007 .

Application of Protocols Devised to Study Bi(III) Complex Formation by Voltammetry: The Bi(III)-Picolinic Acid System.

I. Cukrowski, C. Billing, 2016, The journal of physical chemistry. B.

Characterization of bonding modes in metal complexes through electron density cross‐sections

Ignacy Cukrowski, Shane de Beer, Jurgens Hendrik de Lange, 2020, J. Comput. Chem..

Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme

Ignacy Cukrowski, Jurgens Hendrik de Lange, I. Cukrowski, 2017, J. Comput. Chem..

2,2′-(Piperazine-1,4-diyl)diethanaminium bis(2-hydroxybenzoate)

I. Cukrowski, D. Liles, Adedapo S. Adeyinka, 2012, Acta crystallographica. Section E, Structure reports online.

2,2′-(Piperazine-1,4-diyl)diethanaminium dibenzoate

I. Cukrowski, D. Liles, Adedapo S. Adeyinka, 2012, Acta crystallographica. Section E, Structure reports online.

3,6-Diazaoctane-1,8-diaminium diiodide

I. Cukrowski, D. Liles, Adedapo S. Adeyinka, 2012, Acta crystallographica. Section E, Structure reports online.

QTAIM and ETS-NOCV analyses of intramolecular CH···HC interactions in metal complexes.

I. Cukrowski, K. Govender, M. Mitoraj, 2011, The journal of physical chemistry. A.

Electrodeposition of multilayered bimetallic nanoclusters of ruthenium and platinum via surface-limited redox-replacement reactions for electrocatalytic applications.

M. Mathe, I. Cukrowski, T. S. Mkwizu, 2010, Langmuir : the ACS journal of surfaces and colloids.

The CH···HC interaction in biphenyl is a delocalized, molecular‐wide and entirely non‐classical interaction: Results from FALDI analysis

I. Cukrowski, J. Lange, Thomas G Bates, 2021, J. Comput. Chem..

Evaluation of Equilibria with a Use of Artificial Neural Networks (ANN): I. Artificial Neural Networks and Experimental Design as a Tool in Electrochemical Data Evaluation for Fully Inert Metal Complexes

J. Havel, I. Cukrowski, 2000 .

FALDI‐based criterion for and the origin of an electron density bridge with an associated (3,–1) critical point on Bader's molecular graph

Ignacy Cukrowski, Jurgens Hendrik de Lange, Daniel M. E. van Niekerk, 2018, J. Comput. Chem..

99mTc-labelled biguanide derivatives: chemical speciation modelling thereof and evaluation in vervets

I. Cukrowski, J. Zeevaart, Maria do Céu Costa, 2010 .

Tris(dicyclohexylammonium) hydrogen [1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonatoethane]phosphonate ethanol monosolvate monohydrate

A. Sarkar, I. Cukrowski, 2011, Acta crystallographica. Section E, Structure reports online.

N,N-Dimethylethane-1,2-diaminium bis(3-hydroxybenzoate)

A. Sarkar, I. Cukrowski, 2011, Acta crystallographica. Section E, Structure reports online.

Solubility, Activity Coefficients, and Protonation Sequence of Risedronic Acid

C. Stefano, C. Bretti, G. Lando, 2014 .

Sc(III) porphyrins. The molecular structure of two Sc(III) porphyrins and a re-evaluation of the parameters for the molecular mechanics modelling of Sc(III) porphyrins

H. Marques, I. Cukrowski, M. Fernandes, 2008 .

Experimental and calculated complex formation curves as an optimization tool in speciation studies of polarographically labile metal‐ligand systems

I. Cukrowski, 1997 .

Exact and exclusive electron localization indices within QTAIM atomic basins

Ignacy Cukrowski, Jurgens Hendrik de Lange, I. Cukrowski, 2018, J. Comput. Chem..