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

• Raymond, O., Henderson, W., Lane, J. R., Brothers, P. J., & Plieger, P. G. (2020). An electrospray ionization mass spectrometric study of beryllium chloride solutions and complexes with crown ether and cryptand macrocyclic ligands. Journal of Coordination Chemistry, 16 pages. doi:10.1080/00958972.2020.1718664

• Lane, J. R., & Saunders, G. C. (2020). Theoretical study of the structures of 4-(2,3,5,6-tetrafluoropyridyl)diphenylphosphine oxide and tris(pentafluorophenyl)phosphine oxide: Why does the crystal structure of (tetrafluoropyridyl)diphenylphosphine oxide have two different P=O bond lengths?. Molecules (Basel, Switzerland), 25(12), 11 pages. doi:10.3390/molecules25122778

• Ekowo, L. C., Eze, S. I., Ezeorah, J. C., Groutso, T., Atiga, S., Lane, J. R., . . . Okparaeke, O. C. (2020). Synthesis, structure, Hirshfeld surface, DFT and in silico studies of 4-[(E)-(2, 5-dimethoxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (DMAP) and its metal complexes. Journal of Molecular Structure, 1210. doi:10.1016/j.molstruc.2020.127994

• 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

View All research publications by Jo Lane

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