About Professor David (Dai) Hibbs

Molecular Modelling and Computational Chemistry Biological and Medicinal Chemistry Drug Design Solid state chemistry High resolution X-ray and neutron diffraction. Experimental charge density distributions. ab initio and DFT calculations.

Dr David Hibbs has made major contributions to new structural characterisation methodologies and approaches. Dr Hibbs co-designed the first area detector diffractometer capable of data collection on small molecules. He was a member of the team at the EPSRC National X-ray Crystallography Service who determined the structures of compounds previously thought too unstable (area detectors are widely used today for this purpose). He co-authored the program MOON (Molecular Orbital Occupation Number), a method by which the charge density in molecules could be determined in a quantum mechanically rigorous way. Dr Hibbs has attracted over $2.2 million in competitive research funding in the past 6 years. To date he has published a total of 160 peer reviewed papers, with a total of 1561 citations (10.14 citations per paper, h-index 25). His contribution to the fields of structural/computational chemistry have been recognised by his involvement in the establishment of the Centre for Structural Biology and Chemistry and the proposed Centre for Computational Chemistry at Sydney. He is a former member of the ANSTO Instrument Advisory Team for the new single crystal neutron diffractometer. 

Selected publications

  • Experimental and Theoretical Charge Density Distribution in Two Ternary Cobalt(III) Complexes of Aromatic Amino Acids. Overgaard, Jacob; Waller, Mark P.; Piltz, Ross; Platts, James A.; Emseis, Paul; Leverett, Peter; Williams, Peter A.; Hibbs, David E. Journal of Physical Chemistry A (2007), 111(40), 10123-10133.
  • The structure of gillardite, the Ni-analogue of herbertsmithite, from Widgiemooltha, Western Australia. Clissold, Meagan E.; Leverett, Peter; Williams, Peter A.; Hibbs, David E.; Nickel, Ernest H. Canadian Mineralogist (2007), 45(2), 317-320.
  • Experimental electron density study of a complex between copper(ii) and the antibacterial quinolone family member ciprofloxacin. Overgaard, Jacob; Turel, Iztok; Hibbs, David E. Dalton Transactions (2007), (21), 2171-2178.
  • Synthesis and Characterization of Iron(II) Complexes of 10- and 11-Membered Triphosphamacrocycles. Battle, Andrew R.; Edwards, Peter G.; Haigh, Robert; Hibbs, David E.; Li, Dongmei; Liddiard, Sam M.; Newman, Paul D. Organometallics (2007), 26(2), 377-386.
  • Review of main chain liquid crystalline polymers. Pavel, Dumitru; Hibbs, David; Shanks, Robert. Advanced Research in Polymer Science (2006), 65-84.
  • T-cell antigen receptor-alpha chain transmembrane peptides: correlation between structure and function. Ali, Marina; Salam, Noeris K.; Amon, Michael; Bender, Veronika; Hibbs, David E.; Manolios, Nicholas. International Journal of Peptide Research and Therapeutics (2006), 12(3), 261-267.
  • Platinum(IV) Analogues of AMD473 (cis-[PtCl2(NH3)(2-picoline)]): Preparative, Structural, and Electrochemical Studies. Battle, Andrew R.; Choi, Robin; Hibbs, David E.; Hambley, Trevor W. Inorganic Chemistry (2006), 45(16), 6317-6322.
  • Cholesterol effect on the dipole potential of lipid membranes. Starke-Peterkovic, Thomas; Turner, Nigel; Vitha, Mark F.; Waller, Mark P.; Hibbs, David E.; Clarke, Ronald J. Biophysical Journal (2006), 90(11), 4060-4070.
  • Hybrid density functional theory for  -stacking interactions: application to benzenes, pyridines, and DNA bases. Waller, Mark P.; Robertazzi, Arturo; Platts, James A.; Hibbs, David E.; Williams, Peter A. Journal of Computational Chemistry (2006), 27(4), 491-504.
  • Quantum-Chemical Design of Cryptand-like Ditopic Salt Binders. Howard, Sian T.; Hibbs, David E.; Amoroso, Angelo J.; Platts, James A. Journal of Chemical Theory and Computation(2006), 2(2), 354-363.
  • Novel properties from experimental charge densities: an application to the zwitterionic neurotransmitter taurine. Waller M P; Howard S T; Platts J A; Piltz R O; Willock D J; Hibbs D E. Chemistry (Weinheim an der Bergstrasse, Germany) (2006), 12(29), 7603-14.