Associate Professor Jo Lane

Jo Lane

Deputy Dean

Qualifications: BSc(Hons) Otago, PhD Otago

Papers Taught

Research Supervised


  • Farahani, Sara (2019). Theoretical study of electronic absorption spectra and photodissociation dynamics of atmospherically relevant molecules.

MSc (Research)

  • Buckley, Nathaniel (in progress).
  • Russell, Ash (in progress).

BSc (Hons)

  • Reason, Daniel (2018). Effects of copper toxicity on recruitment of Undaria pinnitifida.

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-XCFOUR, 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.

Recent Publications

  • Nwokelo, M. O., Izuogu, D. C., Okpareke, O. C., Ibeji, C. U., Oyeka, E. E., Lane, J. R., & Asegbeloyin, J. N. (2021). Structural, computational and antimicrobial studies of 2–[(E)–[2–(2,4,6-trimethylbenzenesulfonyl)-hydrazinylidene] methyl] benzoic acid and its Cu(II), Zn(II) and Co(II) complexes. Journal of Molecular Structure, 1225. doi:10.1016/j.molstruc.2020.129019

  • Frandsen, B. N., Deal, A. M., Lane, J. R., & Vaida, V. (2021). Lactic acid spectroscopy: Intra- and intermolecular interactions. The Journal of Physical Chemistry A, 125(1), 218-229. doi:10.1021/acs.jpca.0c09341

  • Chen, J., Berndt, T., Møller, K. H., Lane, J. R., & Kjaergaard, H. G. (2021). Atmospheric Fate of the CH3SOO Radical from the CH3S + O2 Equilibrium. The Journal of Physical Chemistry A. doi:10.1021/acs.jpca.1c06900

  • Raymond, O., Bühl, M., Lane, J. R., Henderson, W., Brothers, P. J., & Plieger, P. G. (2020). Ab initio molecular dynamics investigation of beryllium complexes. Inorganic Chemistry, 59(4), 2413-2425. doi:10.1021/acs.inorgchem.9b03309 Open Access version:

Find more research publications by Jo Lane

Contact Details

Email: [email protected]
Room: E.G.04B
Phone: +64 7 837 9391