| Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA … I Cukrowski, JH de Lange, M Mitoraj The Journal of Physical Chemistry A 118 (3), 623-637, 2014 | 99 | 2014 |
| Evaluating common QTAIM and NCI interpretations of the electron density concentration through IQA interaction energies and 1D cross-sections of the electron and deformation … I Cukrowski, JH de Lange, AS Adeyinka, P Mangondo Computational and Theoretical Chemistry 1053, 60-76, 2015 | 73 | 2015 |
| Adsorption of antiretroviral drugs, efavirenz and nevirapine from aqueous solution by graphene wool: Kinetic, equilibrium, thermodynamic and computational studies AO Adeola, J de Lange, PBC Forbes Applied Surface Science Advances 6, 100157, 2021 | 47 | 2021 |
| Synthesis, structure and DFT study of asymmetrical NHC complexes of cymantrene derivatives and their application in the dehydrogenative dimerization reaction of thiols R Fraser, PH van Rooyen, J de Lange, I Cukrowski, M Landman Journal of Organometallic Chemistry 840, 11-22, 2017 | 21 | 2017 |
| Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge … JH de Lange, I Cukrowski Journal of computational chemistry 38 (13), 981-997, 2017 | 20 | 2017 |
| Origin of hydrocarbons stability from a computational perspective: a case study of ortho‐xylene isomers MP Mitoraj, F Sagan, DW Szczepanik, JH de Lange, AL Ptaszek, ... ChemPhysChem 21 (6), 494-502, 2020 | 19 | 2020 |
| Quantifying individual (anti) bonding molecular orbitals’ contributions to chemical bonding JH de Lange, DME van Niekerk, I Cukrowski Physical Chemistry Chemical Physics 21 (37), 20988-20998, 2019 | 14 | 2019 |
| FALDI‐based criterion for and the origin of an electron density bridge with an associated (3,–1) critical point on Bader's molecular graph JH de Lange, DME van Niekerk, I Cukrowski Journal of computational chemistry 39 (27), 2283-2299, 2018 | 14 | 2018 |
| FALDI‐based decomposition of an atomic interaction line leads to 3D representation of the multicenter nature of interactions JH de Lange, DME van Niekerk, I Cukrowski Journal of Computational Chemistry 39 (16), 973-985, 2018 | 14 | 2018 |
| Exploring fundamental differences between red-and blue-shifted intramolecular hydrogen bonds using FAMSEC, FALDI, IQA and QTAIM I Cukrowski, DME van Niekerk, JH de Lange Structural Chemistry 28, 1429-1444, 2017 | 13 | 2017 |
| The CH··· HC interaction in biphenyl is a delocalized, molecular‐wide and entirely non‐classical interaction: Results from FALDI analysis TG Bates, JH de Lange, I Cukrowski Journal of Computational Chemistry 42 (10), 706-718, 2021 | 12 | 2021 |
| Exact and exclusive electron localization indices within QTAIM atomic basins JH de Lange, I Cukrowski Journal of Computational Chemistry 39 (20), 1517-1530, 2018 | 11 | 2018 |
| Molecular Orbitals Support Energy-Stabilizing “Bonding” Nature of Bader’s Bond Paths I Cukrowski, JH de Lange, DME van Niekerk, TG Bates The Journal of Physical Chemistry A 124 (27), 5523-5533, 2020 | 4 | 2020 |
| Gold (I) hydrides as proton acceptors in dihydrogen bond formation I Cukrowski, JH de Lange, F Groenewald, HG Raubenheimer ChemPhysChem 18 (16), 2288-2294, 2017 | 4 | 2017 |
| Characterization of bonding modes in metal complexes through electron density cross‐sections S de Beer, I Cukrowski, JH de Lange Journal of Computational Chemistry 41 (32), 2695-2706, 2020 | 3 | 2020 |
| Comparison of DAFH and FALDI-like approaches DL Cooper, JH de Lange, R Ponec Theoretical Chemistry Accounts 139, 1-14, 2020 | 3 | 2020 |
| Using machine learning to improve the science-policy-society interface on the SDGs in South Africa W Fourie, T Kroesen, J de Lange, SASDG Hub South African SDG Hub, 0 | 2 | |
| 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 I Cukrowski, S Zaaiman, S Hussain, JH de Lange Journal of Computational Chemistry 45 (32), 2812-2824, 2024 | 1 | 2024 |
| Fundamental Nature of Chemical Bonding from the Novel Fragment Atom Localised Delocalised and Interatomic (FALDI) Electron Density Decomposition Scheme: A Theoretical Study JH De Lange PQDT-Global, 2018 | 1 | 2018 |
| Theoretical Investigation of CH, HC Contacts and Other Intramolecular Interactions in 2, 2′-Bipyridine and its complexes with Metal Ions JH De Lange PQDT-Global, 2013 | 1 | 2013 |
