Publications by authors named "Ignacy Cukrowski"

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The Common Concept of Anticooperativity Among Molecules Is Fundamentally Flawed, Based on Novel and Unified Molecular-Wide and Electron Density (MOWeD) Concept of Chemical Bonding.
Ignacy Cukrowski, Stéfan Zaaiman, Shahnawaz Hussain

Molecules· April 2025

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All-body concept and quantified limits of cooperativity and related effects in homodromic cyclic water clusters from a molecular-wide and electron density-based approach.
Ignacy Cukrowski, Stéfan Zaaiman, Shahnawaz Hussain, Jurgens H de Lange

J Comput Chem· December 2024

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Structural Dynamics of the MntR Transcription Factor Is Locked by Mn Binding.
Zoe Jelić Matošević, Katarina Radman, Jolene Loubser, Ivo Crnolatac, Ivo Piantanida, Ignacy Cukrowski

Int J Mol Sci· January 2023

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Coordination Sites for Sodium and Potassium Ions in Nucleophilic Adeninate Contact ion-Pairs: A Molecular-Wide and Electron Density-Based (MOWED) Perspective.
Dominique M S Buyens, Lynne A Pilcher, Ignacy Cukrowski

Molecules· September 2022

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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.
Ignacy Cukrowski, George Dhimba, Darren L Riley

Molecules· January 2022

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The CH···HC interaction in biphenyl is a delocalized, molecular-wide and entirely non-classical interaction: Results from FALDI analysis.
Thomas G Bates, Jurgens H de Lange, Ignacy Cukrowski

J Comput Chem· April 2021

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A REP-FAMSEC Method as a Tool in Explaining Reaction Mechanisms: A Nucleophilic Substitution of 2-Phenylquinoxaline as a DFT Case Study.
Brian Kamogelo Mdhluli, Winston Nxumalo, Ignacy Cukrowski

Molecules· March 2021

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Characterization of bonding modes in metal complexes through electron density cross-sections.
Shane de Beer, Ignacy Cukrowski, Jurgens H de Lange

J Comput Chem· December 2020

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Molecular Orbitals Support Energy-Stabilizing "Bonding" Nature of Bader's Bond Paths.
Ignacy Cukrowski, Jurgens H de Lange, Daniël M E van Niekerk, Thomas G Bates

J Phys Chem A· July 2020

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Origin of Hydrocarbons Stability from a Computational Perspective: A Case Study of Ortho-Xylene Isomers.
Mariusz P Mitoraj, Filip Sagan, Dariusz W Szczepanik, Jurgens H de Lange, Aleksandra L Ptaszek, Ignacy Cukrowski

Chemphyschem· March 2020

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Quantifying individual (anti)bonding molecular orbitals' contributions to chemical bonding.
Jurgens H de Lange, Daniël M E van Niekerk, Ignacy Cukrowski

Phys Chem Chem Phys· October 2019

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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.
Ignacy Cukrowski, George Dhimba, Darren L Riley

Phys Chem Chem Phys· August 2019

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

Phys Chem Chem Phys· May 2019

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FALDI-based criterion for and the origin of an electron density bridge with an associated (3,-1) critical point on Bader's molecular graph.
Jurgens H de Lange, Daniël M E van Niekerk, Ignacy Cukrowski

J Comput Chem· October 2018

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Exact and exclusive electron localization indices within QTAIM atomic basins.
Jurgens H de Lange, Ignacy Cukrowski

J Comput Chem· July 2018

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FALDI-based decomposition of an atomic interaction line leads to 3D representation of the multicenter nature of interactions.
Jurgens H de Lange, Daniel M E van Niekerk, Ignacy Cukrowski

J Comput Chem· June 2018

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Gold(I) Hydrides as Proton Acceptors in Dihydrogen Bond Formation.
Ignacy Cukrowski, Jurgens H de Lange, Ferdinand Groenewald, Helgard G Raubenheimer

Chemphyschem· August 2017

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Reliability of interacting quantum atoms (IQA) data computed from post-HF densities: impact of the approximation used.
Ignacy Cukrowski, Pavel M Polestshuk

Phys Chem Chem Phys· June 2017

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Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme.
Jurgens Hendrik de Lange, Ignacy Cukrowski

J Comput Chem· May 2017

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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 Paweł Mitoraj

J Comput Chem· December 2016

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

J Phys Chem B· December 2016

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Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be(II) complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid.
Ignacy Cukrowski, Paidamwoyo Mangondo

J Comput Chem· June 2016

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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.
Caren Billing, Ignacy Cukrowski

J Phys Chem B· May 2016

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Structural-topological preferences and protonation sequence of aliphatic polyamines: a theoretical case study of tetramine trien.
Adedapo S Adeyinka, Ignacy Cukrowski

J Mol Model· June 2015

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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.
Ignacy Cukrowski, Jurgens H de Lange, Mariusz Mitoraj

J Phys Chem A· January 2014

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