Qualifications: BSc(Hons) Otago, PhD Otago

Research Interests

My research is based on using computational chemistry methods to predict and interpret experimental results across a wide range of different fields of chemistry. I enjoy collaborating with several different experimental research groups, and I am always open to the challenge of trying to model/calculate the properties of new systems.

My recent research interests can be grouped into four main themes: 

• Atmospheric chemistry: Weakly-bound complexes, photodissociation mechanisms; gas-phase reaction kinetics; simulating vibrational and electronic spectra; nitrous oxide (N₂O) chemistry; sulfur chemistry; aerosol formation.
• Non-covalent interactions: Theory development for quantifying the strength of non-covalent interactions; benchmark structures and interaction energies.
• Inorganic and materials chemistry: Gas separation using nanoporous materials e.g. metal organic framework (MOF) materials; crystal engineering; beryllium chemistry; structural characterisation; simulating NMR and IR spectra.
• Biological chemistry and bioactive molecules: Separation chemistry for medicinal cannabis products; mānuka honey chemistry; characterisation of marine bioactives; modified nucleobase base pairs (DNA/RNA).

My research group makes extensive use of the New Zealand eScience Infrastructure (NeSI) supercomputers. We use a broad range of computational chemistry programmes, including Q-Chem, MOLPRO, Gaussian, Newton-X, CFOUR, Orca, TURBOMOLE, CPMD, AMBER, CHARMM, NAMD, AutoDock Vina, GOLD. We have also developed our own software for characterizing non-covalent interactions, which is known as Bonder.

New Masters and PhD students are always welcome. Eligible students can apply for scholarships here.

Teaching Commitments

Recent Publications

• Kjaersgaard, A., Lane, J. R., & Kjaergaard, H. G. (2019). Room Temperature Gibbs Energies of Hydrogen-Bonded Alcohol Dimethylselenide Complexes. Journal of Physical Chemistry A, 123(39), 8427-8434. doi:10.1021/acs.jpca.9b06855

• Okpareke, O. C., Henderson, W., Lane, J. R., & Okafor, S. N. (2019). Synthesis, structure, computational and molecular docking studies of asymmetrically di-substituted ureas containing carboxyl and phosphoryl hydrogen bond acceptor functional groups. Journal of Molecular Structure. doi:10.1016/j.molstruc.2019.127360

• Bobinihi, F. F., Onwudiwe, D. C., Ekennia, A. C., Okpareke, O. C., Arderne, C., & Lane, J. R. (2019). Group 10 metal complexes of dithiocarbamates derived from primary anilines: Synthesis, characterization, computational and antimicrobial studies. Polyhedron, 158, 296-310. doi:10.1016/j.poly.2018.10.073

• Owens, A., Lane, J. R., Manley-Harris, M., Marie Jensen, A., & Jørgensen, S. (2019). Kinetics of conversion of dihydroxyacetone to methylglyoxal in New Zealand mānuka honey: Part V – The rate determining step. Food Chemistry, 276, 636-642. doi:10.1016/j.foodchem.2018.10.039

View All research publications by Jo Lane

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