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Prof Nik Kaltsoyannis

Computational

Prof Nik Kaltsoyannis
Address: Department of Chemistry, UCL
Phone No: +44 (0)20 7679 4670
Fax No: +44 (0)20 7679 7463
Extension: 24670
Email: n.kaltsoyannis@ucl.ac.uk
Photo of Prof Kaltsoyannis profile picture

Research areas of interest include:

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

Summary

Nik Kaltsoyannis Research Image

We use ab initio and density functional quantum chemistry to study the electronic structure and reactivity of molecules drawn from all areas of the periodic table, with particular emphasis on the f block. We have a number of collaborations with experimental groups, most notably at the Los Alamos National Laboratory in the USA, and the Universities of Oxford, Edinburgh, California (Santa Barbara) and Glamorgan.

Research Profile

All Publications

Selected Publications

Primary articles

  1. ‘Heterobimetallic complexes containing Ca–Fe or Yb–Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb)’ by Matthew P. Blake, Nikolas Kaltsoyannis and Philip Mountford. Journal of the American Chemical Society 133 (2011) 15358–15361.
  2. ‘Probing the reactivity and electronic structure of a uranium(V) terminal oxo complex’ by Skye Fortier, Nikolas Kaltsoyannis, Guang Wu and Trevor W. Hayton. Journal of the American Chemical Society 133 (2011) 14224–14227.
  3. ‘Experimental and computational studies of small molecule activation by uranium tris(aryloxides): binding of N2, coupling of CO and deoxygenation insertion of CO2 under ambient conditions’ by Stephen M. Mansell, Nikolas Kaltsoyannis and Polly L. Arnold. Journal of the American Chemical Society 133 (2011) 9036–9051.
  4. ‘Group 3 and lanthanide boryl compounds: syntheses, structures and bonding analysis of Sc–B, Y–B and Lu–B s-coordinated NHC analogues’ by Liban M. A. Saleh, Krishna Hassomal Birjkumar, Andrey V. Protchenko, Andrew D. Schwarz, Simon Aldridge, Cameron Jones, Nikolas Kaltsoyannis and Philip Mountford. Journal of the American Chemical Society 133 (2011) 3836–3839.
  5. 'Does covalency really increase across the 5f series? A comparison of molecular orbital, natural population, spin and electron density analyses of AnCp3 (An = Th–Cm; Cp = η5‑C5H5)’ by Ian Kirker and Nikolas Kaltsoyannis. Dalton Transactions 40 (2011) 124–131.
  6. 'Computational study of silica supported transition metal fragments for Kubas-type hydrogen storage’ by Claire V. J. Skipper, Ahmad Hamaed, David M. Antonelli and Nikolas Kaltsoyannis. Journal of the American Chemical Society 132 (2010) 17296–17305.
  7. 'Is cerocene really a Ce(III) compound? All-electron spin-orbit coupled CASPT2 calculations on M(η8‑C8H8)2 (M = Th, Pa, Ce)' by Andrew Kerridge, Rosemary Coates and Nikolas Kaltsoyannis. Journal of Physical Chemistry A 113 (2009) 2896–2905
  8. 'Experimental and theoretical comparison of bonding differences between An(III) and Ln(III) ions of similar radii in M[(N(EPPh2)2)]3 (M = U, Pu, La, Ce; E = S, Se), M[N(EPiPr2)2]3 (M = U, Pu, La, Ce; E = S, Se, Te) and model systems' by Andrew J. Gaunt, Sean D. Reilly, Alejandro E. Enriquez, Brian L. Scott, James A. Ibers, Perumal Sekar, Kieran I. M. Ingram, Nikolas Kaltsoyannis and Mary P. Neu. Inorganic Chemistry 47 (2008) 29–41 (Cover article).

Books/book chapters

  1. ‘The effects of spin orbit coupling in heavy element chemistry’ by Nikolas Kaltsoyannis. In Computational Inorganic and Bioinorganic Chemistry, E.I. Solomon, R. B. King and R. B. Scott (eds), Wiley, Chichester (2009) 517–526.
  2. ‘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, 3rd Edition, L. R. Morss, N. Edelstein, and J. Fuger (eds), Springer (2006).
  3. ‘The f elements’ by Nikolas Kaltsoyannis and Peter Scott. Oxford University Press, (1999). (Oxford Primer).

Biography

  • 2007–present: Professor of Computational Chemistry, University College London
  • 2003–2007: Reader in Computational Chemistry, University College London
  • 2000–2003: Senior Lecturer, University College London
  • 1994–2000: Lecturer, University College London
  • 1993–1994: NATO/SERC Post-doctoral Fellow, Lawrence Berkeley National Laboratory, Berkeley, California, USA
  • 1992–1993: University Post-doctoral Fellow, The Ohio State University, Columbus, Ohio, USA
  • 1992: D. Phil. in Chemistry, University of Oxford
  • 1989: BA in Chemistry, University of Oxford