Molecular Orbitals Support Energy-Stabilizing “Bonding” Nature of Bader’s Bond Paths
Cukrowski, Ignacy, de Lange, Jurgens H, van Niekerk, Daniël M. E, Bates, Thomas G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.07.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.07.2020)
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Origin of Hydrocarbons Stability from a Computational Perspective: A Case Study of Ortho‐Xylene Isomers
Mitoraj, Mariusz P., Sagan, Filip, Szczepanik, Dariusz W., Lange, Jurgens H., Ptaszek, Aleksandra L., Niekerk, Daniel M. E., Cukrowski, Ignacy
Published in Chemphyschem (17.03.2020)
Published in Chemphyschem (17.03.2020)
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Density functional theory molecular modelling and experimental particle kinetics for CO2–char gasification
Roberts, Mokone J., Everson, Raymond C., Domazetis, George, Neomagus, Hein W.J.P., Jones, J.M., Van Sittert, Cornelia G.C.E., Okolo, Gregory N., Niekerk, Daniel Van, Mathews, Jonathan P.
Published in Carbon (New York) (01.11.2015)
Published in Carbon (New York) (01.11.2015)
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A DFT study to unravel the ligand exchange kinetics and thermodynamics of Os(VIII) oxo/hydroxido/aqua complexes in aqueous matrices
van Niekerk, Daniel M E, Gerber, Wilhelmus J, Koch, Klaus R
Published in Dalton transactions : an international journal of inorganic chemistry (28.04.2016)
Published in Dalton transactions : an international journal of inorganic chemistry (28.04.2016)
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