Dr JH de Lange

Tel:                 012-420-3772
Email:            [email protected]
Office:           NS1 4-67

Position:       Senior Lecturer

Academic qualification: PhD

Teaching

Undergraduate: Physical Chemistry

Postgraduate: Quantum Chemistry, Computational and Theoretical Theory

Modules: CMY117, CMY382, CMY730, CMY716

Research interests

My research is in computational and theoretical chemistry.

My primary research focus is on developing novel theoretical models to investigate various photophysical processes in solar cell devices. Our methods include quantum chemical models as well as machine learning approaches.

I also develop novel quantum chemical methods, most notably the Fragment, Atomic, Localized, Delocalized and Interatomic (FALDI) electron density decomposition scheme. Our labs utilize these and other methdos to investigate and ask fundamental chemistry questions.

I also have a passion for evidence-based policy science, and assisted in launching the South African Sustainable Development Hub - SA SDG Hub.

Selected publications

View all publications here: Google Scholar JH de Lange Profile

Journal articles

1. Thomas G. Bates, Jurgens H. de Lange, Ignacy Cukrowski, “The CH×××HC interaction in biphenyl is a delocalized, molecular-wide and entirely non-classical interaction: Results from FALDI analyses”, Journal of Computational Chemistry 2021, 42, 706–718.
2. David L. Cooper, Jurgens H. de Lange, Robert Ponec, “Comparison of DAFH and FALDI-like approaches”, Theoretical Chemistry Accounts, 2020, 139, 1–14.
3. Shane de Beer, Ignacy Cukrowski, Jurgens H. de Lange, “Characterization of bonding modes in metal complexes through electron density cross-sections”, Journal of Computational Chemistry, 2020, 41, 2695–2706.
4. Ignacy Cukrowski, Jurgens H. de Lange, Daniël M.E. van Niekerk, Thomas G. Bates, “Molecular orbitals support energy-stabilizing bonding nature of Bader’s bond paths”, The Journal of Physical Chemistry A, 2020, 124, 5523–5533.
5. Mariusz P. Mitoraj, Filip Sagan, Dariusz W. Szczepanik, Jurgens H. de Lange, Aleksandra L. Ptaszek, Daniël M. E. van Niekerk, Ignacy Cukrowski, “Origin of hydrocarbons stability from a computational perspective: a case study of ortho-xylene isomers”, ChemPhysChem 2020, 21, 494–502.
6. Jurgens H. de Lange, Daniël M. E. van Niekerk, Ignacy Cukrowski, “Quantifying individual (anti) bonding molecular orbitals’ contributions to chemical bonding”, Physical Chemistry Chemical Physics 2019, 21, 20988–20998.
7. Jurgens H. de Lange, Daniël M.E. van Niekerk, Ignacy Cukrowski, “FALDI-based criterion for and the origin of an electron density bridge with an associated (3,–1) critical point on Bader’s molecular graph”, Journal of Computational Chemistry 2018, 39, 2283–2299.
8. Jurgens H. de Lange, Ignacy Cukrowski, “Exact and exclusive electron localization indices within QTAIM atomic basins”, Journal of Computational Chemistry 2018, 39, 1517–1530.
9. Jurgens .H. de Lange, Daniël .M.E. van Niekerk, Ignacy Cukrowski, “FALDI-based decomposition of an atomic interaction line leads to 3D representation of the multicenter nature of interactions”, Journal of Computational Chemistry, 2018, 39, 973–985.
10. Ignacy Cukrowski, Daniël M.E. van Niekerk, Jurgens H. de Lange, “Exploring fundamental differences between red- and blue-shifted intramolecular hydrogen bonds using FAMSEC, FALDI, IQA and QTAIM”, Structural Chemistry 2017, 28, 1429–1444.
11. Jurgens H. de Lange, Ignacy Cukrowski, “Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized and interatomic (FALDI) charge density decomposition scheme.” Journal of Computational Chemistry 2017, 38, 981–997.
12. Ignacy Cukrowski, Jurgens H. de Lange, Ferdinand Groenewald, Helgard G. Raubenheimer, “Gold(I) Hydrides as Proton Acceptors in Dihydrogen Bond Formation”, ChemPhysChem 2017, 18, 2288–2297.
13. Roan Fraser, Peet H. van Rooyen, Jurgens H. de Lange, Ignacy Cukrowski, Marilé Landman, “Synthesis, structure and DFT study of asymmetrical NHC complexes of cymantrene derivatives and their application in the dehydrogenative dimerization reaction of thiols.” Journal of Organometallic Chemistry 2017, 840, 11–22.

Conference proceedings

1. Jurgens H. de Lange, “The near and far of electron delocalization: introducing the FALDI density decomposition scheme”. Proceedings of the Faraday Joint Interest Group Conference 2021, Sheffield, United Kingdom. (poster)
2. Jurgens H. de Lange, Ignacy Cukrowski. “Deformation densities for intramolecular interactions without unphysical, radical reference states”. Proceedings of the Modelling Interactions in Biomolecules Conference 2015, Prague, Czech Republic. (oral)
3. Jurgens H. de Lange, Ignacy Cukrowski. “Deformation densities for intramolecular interactions without unphysical, radical reference states”. Proceedings of the South African Chemical Institute conference, 2015, Durban, South Africa. (oral)
4. Jurgens H. de Lange, I. Cukrowski. “A Novel quantum chemical theory to calculate and visualize density changes upon bond formation”. Proceedings of the South African Chemical Institute Young Chemists’ Symposium, 2015, Johannesburg, South Africa (oral).
5. Jurgens H. de Lange, Ignacy Cukrowski. “Computational investigation of bonding CH×××HC and other intramolecular interactions in 2,2’-bipyridine.” Proceedings of the South African Chemical Institute Young Chemists’ Symposium, 2013, Pretoria (oral).
6. Jurgens H. de Lange, Ignacy Cukrowski. “Stabiele CH×××HC verbindings in metaalbipiridielkomplekse: ‘n Teoretiese ondersoek”. Proceedings of the Suid-Afrikaanse Akademie vir Wetenskap en Kuns Studentesimposium, 2012, Potchefstroom. (oral)
7. Jurgens H. de Lange, Ignacy Cukrowski, Daniël. M. E. van Niekerk. “Deformation Densities without unphysical fragments: Introducing the Fragment, Atomic, Localized, Delocalized and Interatomic (FALDI) Density Decomposition Scheme”. Proceedings of the South African Chemical Institute INORG conference, 2017, Hermanus. (poster).

News media

1. Jurgens H. de Lange “The importance of rapid HIV testing in Africa’s Resource-Constrained Settings”, Africa Portal, Centre for International Governance Innovation, 2012, 37.
2. Jurgens H. de Lange “Research or treatment: Priorities in South Africa’s HIV/AIDS funding”, Africa Portal, Centre for International Governance Innovation, 2012, 29.
3. Jurgens H. de Lange, “The fundamental ties that bind also confuse the world’s chemists”, Mail & Guardian Special Report, 22 Aug 2014.

Collaborations

1. Ongoing collaboration with Dr. David Cooper, University of Liverpool, Department of Chemistry, Liverpool, United Kingdom, 2020–current.
2. Ongoing collaboration with Prof. Willem Fourie, University of Pretoria, Department of Business Management, 2021–current.
3. Frequent research collaboration with Prof. Mariusz Mitoraj, Jagiellonian University, Department of Theoretical Chemistry, Kraków, Poland, 2011–2020.