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Showing 40 out of a total of 40 results for community: Chemistry.
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Reliability of HF/IQA, B3LYP/IQA, and MP2/IQA data in interpreting the nature and strength of interactions
Cukrowski, Ignacy
(
Royal Society of Chemistry
,
2019-02
)
Coordination sites for sodium and potassium ions in nucleophilic adeninate contact ion-pairs : a molecular-wide and electron density-based (MOWED) perspective
Buyens, Dominique M.S.
;
Pilcher, Lynne A.
;
Cukrowski, Ignacy
(
MDPI
,
2022-09-19
)
Physico–chemical modelling of adlayer phase formation via surface–limited reactions of copper in relation to sequential electrodeposition of multilayered platinum on crystalline gold
Mkwizu, Tumaini S.
;
Cukrowski, Ignacy
(
Elsevier
,
2014-11
)
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
Mangondo, Paidamwoyo
;
Cukrowski, Ignacy
(
Wiley
,
2017-02
)
3,6-Diazaoctane-1,8-diaminium diiodide
Cukrowski, Ignacy
;
Adeyinka, Adedapo S.
;
Liles, David C.
(
International Union of Crystallography
,
2012-07-02
)
On the stability of cis- and trans-2-butene isomers. An insight based on the FAMSEC, IQA and ETS-NOCV schemes
Cukrowski, Ignacy
;
Sagan, Filip
;
Mitoraj, Mariusz Pawel
(
Wiley
,
2016-12
)
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
Cukrowski, Ignacy
;
De Lange, Jurgens Hendrik
;
Adeyinka, Adedapo S.
;
Mangondo, Paidamwoyo
(
Elsevier
,
2015-02
)
Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be-II complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid
Cukrowski, Ignacy
;
Mangondo, Paidamwoyo
(
Wiley
,
2016-06
)
Origin of hydrocarbons stability from a computational perspective : a case study of ortho-xylene isomers
Mitoraj, Mariusz Pawel
;
Sagan, Filip
;
Szczepanik, Dariusz W.
;
De Lange, Jurgens Hendrik
;
Ptaszek, Aleksandra L.
;
Van Niekerk, D.M.E. (Daniel)
;
Cukrowski, Ignacy
(
Wiley
,
2020-03
)
FALDI‐based decomposition of an atomic interaction line leads to 3D representation of the multicenter nature of interactions
De Lange, Jurgens Hendrik
;
Van Niekerk, D.M.E. (Daniel)
;
Cukrowski, Ignacy
(
Wiley
,
2018-06
)
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
Cukrowski, Ignacy
;
Govender, Krishna Kuben
(
American Chemical Society
,
2010-02
)
Multilayered nanoclusters of platinum and gold : insights on electrodeposition pathways, electrocatalysis, surface and bulk compositional properties
Mkwizu, Tumaini S.
;
Mathe, Mkhulu K.
;
Cukrowski, Ignacy
(
Electrochemical Society
,
2013
)
IQA-embedded fragment attributed molecular system energy change in exploring intramolecular interactions
Cukrowski, Ignacy
(
Elsevier
,
2015-08
)
Solvent-directed regioselective benzylation of adenine : characterization of N9-benzyladenine and N3-benzyladenine
Buyens, Dominique M.S.
;
Mangondo, Paidamwoyo
;
Cukrowski, Ignacy
;
Pilcher, Lynne A.
(
Wiley
,
2017-09
)
DFT RX3LYP and RPBEPBE studies on the structural, electronic, and vibrational properties of some amino-alcohol ligands
Varadwaj, Pradeep R.
;
Cukrowski, Ignacy
;
Marques, Helder M.
(
Elsevier
,
2009
)
Physical nature of interactions in ZnII 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
Cukrowski, Ignacy
;
De Lange, Jurgens Hendrik
;
Mitoraj, Mariusz Pawel
(
American Chemical Society
,
2014-01
)
Tris(dicyclohexylammonium) hydrogen [1-hydroxy-2-(1H-imidazol-1-yl)-1- phosphonatoethane]phosphonate ethanol monosolvate monohydrate
Sarkar, Anindita
;
Cukrowski, Ignacy
(
International Union of Crystallography
,
2011-10
)
FALDI‐based criterion for and the origin of an electron density bridge with an associated (3,–1) critical point on Bader's molecular graph
De Lange, Jurgens Hendrik
;
Van Niekerk, D.M.E. (Daniel)
;
Cukrowski, Ignacy
(
Wiley
,
2018-10
)
Modelling of the blood plasma species of biguanide derivatives exhibiting potential as diagnostic radiopharmaceuticals
Wagener, Judith Marie
;
Dithebe, Midred K.
;
Mogano, Daniel
;
Cukrowski, Ignacy
;
Zeevaart, Jan Rijn
(
South African Chemical Institute
,
2008
)
Competition reaction-based prediction of polyamines' stepwise protonation constants: a case study involving 1,4,7,10-tetraazadecane (2,2,2-tet)
Adeyinka, Adedapo S.
;
Bulling, Bryan W.
;
Cukrowski, Ignacy
(
Springer
,
2016-05
)
Protonation sequence of linear aliphatic polyamines from intramolecular atomic energies and charges
Cukrowski, Ignacy
;
Matta, Cherif F.
(
2011-06
)
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
Billing, Caren
;
Cukrowski, Ignacy
;
Jordan, Blake
(
Wiley-Blackwell
,
2013-09
)
Hydrogen-hydrogen bonding : a stabilizing interaction in strained chelating rings of metal complexes in aqueous phase
Cukrowski, Ignacy
;
Matta, Cherif F.
(
Elsevier
,
2010-10
)
2,2'-(Piperazine-1,4-diyl)diethanaminium dibenzoate
Cukrowski, Ignacy
;
Adeyinka, Adedapo S.
;
Liles, David C.
(
International Union of Crystallography
,
2012-07-02
)
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
Billing, Caren
;
Cukrowski, Ignacy
(
American Chemical Society
,
2016-05
)
Glass electrode calibration for use in the voltammetric determination of stability constants under extreme acidic conditions
Billing, Caren
;
Cukrowski, Ignacy
(
South African Chemical Institute
,
2009-09
)
Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme
De Lange, Jurgens Hendrik
;
Cukrowski, Ignacy
(
Wiley
,
2017-05
)
Quantifying individual (anti)bonding molecular orbitals' contributions to chemical bonding
De Lange, Jurgens Hendrik
;
Van Niekerk, D.M.E. (Daniel)
;
Cukrowski, Ignacy
(
Royal Society
,
2019-09
)
Molecular orbitals support energy-stabilizing "bonding" nature of Bader's bond paths
Cukrowski, Ignacy
;
De Lange, Jurgens Hendrik
;
Van Niekerk, D.M.E. (Daniel)
;
Bates, Thomas G.
(
American Chemical Society
,
2020-06
)
Reliability of interacting quantum atoms (IQA) data computed from post-HF densities : impact of the approximation used
Cukrowski, Ignacy
;
Polestshuk, Pavel M.
(
Royal Society of Chemistry
,
2017-05
)
A novel approach to monitoring of the diffusion junction potential in speciation studies by Polarography under very acidic conditions : Part II : The quasi-reversible Cu(II)-picolinic acid system
Billing, Caren
;
Cukrowski, Ignacy
(
Wiley
,
2015-02
)
Modeling and spectroscopic studies of bisphosphonate–bone interactions. The Raman, NMR and crystallographic investigations of Ca–HEDP complexes
Cukrowski, Ignacy
;
Popovic, Ljiljana
;
Barnard, Werner
;
Paul, Sylvia O.
;
Van Rooyen, Petrus H.
;
Liles, David C.
(
Elsevier
,
2007-10
)
N,N-Dimethylethane-1,2-diaminium bis(3-hydroxybenzoate)
Sarkar, Anindita
;
Cukrowski, Ignacy
(
International Union of Crystallography
,
2011-10-03
)
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
Cukrowski, Ignacy
;
Dhimba, George
;
Riley, Darren L.
(
MDPI
,
2022-01-31
)
Application of protocols devised to study Bi(III) complex formation by voltammetry : the Bi(III)-picolinic acid system
Billing, Caren
;
Cukrowski, Ignacy
(
American Chemical Society
,
2016-12
)
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
Cukrowski, Ignacy
;
Govender, Krishna Kuben
(
American Chemical Society
,
2010-08
)
Structural-topological preferences and protonation sequence of aliphatic polyamines : a theoretical case study of tetramine trien
Adeyinka, Adedapo S.
;
Cukrowski, Ignacy
(
Springer
,
2015-06
)
A density functional theory and quantum theory of atoms-in-molecules analysis of the stability of Ni(II) complexes of some amino alcohol ligands
Varadwaj, Pradeep R.
;
Cukrowski, Ignacy
;
Perry, Christopher B.
;
Marques, Helder M.
(
American Chemical Society
,
2011-05
)
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
Nieuwoudt, M.K.
;
Comins, J.D.
;
Cukrowski, Ignacy
(
Wiley
,
2012-07
)
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
Cukrowski, Ignacy
;
Dhimba, George
;
Riley, Darren L.
(
Royal Society of Chemistry
,
2019-07
)
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Cukrowski, Ignacy (40)
De Lange, Jurgens Hendrik (8)
Adeyinka, Adedapo S. (5)
Billing, Caren (5)
Van Niekerk, D.M.E. (Daniel) (5)
Mangondo, Paidamwoyo (4)
Liles, David C. (3)
Mitoraj, Mariusz Pawel (3)
Buyens, Dominique M.S. (2)
Dhimba, George (2)
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Computational chemistry (6)
Interacting quantum atoms (IQA) (6)
Bond path (4)
DFT (4)
Fragment attributed molecular system energy change (FAMSEC) (4)
Quantum theory of atoms in molecules (QTAIM) (4)
Density functionals (3)
Voltammetry (3)
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