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

• Farahani, S., Frandsen, B. N., Kjaergaard, H. G., & Lane, J. R. (2019). Simulated Electronic Absorption Spectra of Sulfur-Containing Molecules Present in Earth's Atmosphere. Journal of Physical Chemistry A, 123(30), 6605-6617. doi:10.1021/acs.jpca.9b04668

• 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

• 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

• Raymond, O., Brothers, P. J., Buchner, M. R., Lane, J. R., Müller, M., Spang, N., . . . Plieger, P. G. (2019). Electrospray ionization mass spectrometric study of the gas-phase coordination chemistry of Be2+ ions with 1,2- and 1,3-diketone ligands. Inorganic Chemistry, 11 pages. doi:10.1021/acs.inorgchem.9b00578

View All research publications by Jo Lane

Contact Details