Academic Staff - Prof Nik Kaltsoyannis - Computational

Electronic and geometric structure Transition metals and f-elements Density functional and ab initio theory Relativistic effects

Publications list tel: +44 (0)20 7679 4670 fax: +44 (0)20 7679 7463 internal: 24670 email: n.kaltsoyannis@ucl.ac.uk

Our research focuses on the computational investigation of the electronic and geometric structure and reactivity of molecules from all areas of the periodic table. We employ a variety of techniques, including density functional theory and ab initio methods. We are particularly interested in linking our research with experimental projects in order to achieve a more complete understanding than is possible from either approach working in isolation.

Our main area of research is heavy element chemistry, especially f element systems and compounds of the superheavy 6d elements. We are founding members of the UK Actinide Chemistry Network (actinides.org.uk), and are also involved with the Theoretical User Laboratory of ACTINET (www.actinet-network.org/theoretical_user_lab).

Selected Publications

Primary Articles

1. 'A structural and theoretical investigation of equatorial cis and trans uranyl phosphinimine and phosphine oxide complexes, UO₂Cl₂(Cy₃PNH)₂ and UO₂Cl₂(Cy₃PO)₂' by Jonas Häller, Nikolas Kaltsoyannis, Mark J. Sarsfield, Iain May, Stephanie Cornet, Mike Redmond and Madeleine Helliwell. Inorganic Chemistry 46 (2007) 4868-4875.
2. 'On the paucity of molecular actinide compounds containing unsupported metal-metal bonds: a comparative investigation of the electronic structure and metal-metal bonding in U₂X₆ (X = F, Cl, OH, NH₂ and CH₃) complexes and d block analogues' by Germán Cavigliasso and Nikolas Kaltsoyannis. Inorganic Chemistry 45 (2006) 6828-6839.
3. 'Nature of the transition metal-cycloheptatrienyl bond. Computational studies of the electronic structure of [M(η⁷ C₇H₇)(η⁵ C₅H₅)] (M = groups 4-6)' by Giuseppina Menconi and Nikolas Kaltsoyannis. Organometallics 24 (2005) 1189-1197.
4. 'Synthesis of the six electron reductant, [(C₅Me₅)₂U]₂(η-µ⁶:µ⁶-C₆H₆), via a new mode of (C₅Me₅)₃M reactivity, and investigation of its electronic structure using density functional theory' by William J. Evans, Stosh A. Kozimor, Joseph W. Ziller, and Nikolas Kaltsoyannis. Journal of the American Chemical Society 126 (2004) 14533-14547.
5. 'Does metallophilicity increase or decrease down group 11? Computational investigations of [Cl-M-PH₃]₂ (M = Cu, Ag, Au, [111])' by Emma O'Grady and Nikolas Kaltsoyannis. Physical Chemistry Chemical Physics 6 (2004) 680-687.

Books/book chapters/reviews

1. 'Theoretical studies of the electronic structure of compounds of the actinide elements' by Nikolas Kaltsoyannis, P. Jeffrey Hay, Jun Li, Jean-Philippe Blaudeau, and Bruce E. Bursten. Chapter 17 of The Chemistry of the Actinide and Transactinide Elements, 3^rd Edition, L. R. Morss, N. Edelstein, and J. Fuger (eds), Springer (2006).
2. 'Recent developments in computational actinide chemistry' by Nikolas Kaltsoyannis. Chemical Society Reviews 32 (2003) 9-16.
3. 'The f elements' by Nikolas Kaltsoyannis and Peter Scott. Oxford University Press, (1999). (Oxford Primer).

This page last modified 20 October, 2009