个人简介

2015–present: Professor of Computational Chemistry, University of Manchester 2007–2015: 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

研究领域

Computational Chemistry

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

近期论文

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Computational analysis of M-O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, U)Berryman, V., Whalley, Z., Shephard, J., Ochiai, T., Price, A., Arnold, P. L., Parsons, S. & Kaltsoyannis, N., 2019, In : Dalton Transactions. 48, p. 2939 - 2947 Research output: Contribution to journal › Article DOI: 10.1039/C8DT05094E Emergence of the Structure-Directing Role of f-Orbital Overlap-Driven Covalency Lu, E., Sajjad, S., Berryman, V., Wooles, A., Kaltsoyannis, N. & Liddle, S., 2019, In : Nature Communications. 10, p. 1-10 Research output: Contribution to journal › Article DOI: 10.1038/s41467-019-08553-y High Uptake of ReO4− by a Radiation Resistant [Th48Ni6] Nanocage-Based Metal−Organic Framework Zhao, B., Xu, H., Cao, C., Hu, H., Wang, S., Liu, J., Cheng, P., Kaltsoyannis, N. & Li, J., 2019, In : Angewandte Chemie. Research output: Contribution to journal › Article DOI: 10.1002/ange.201901786 Interactions of HCl and H2O with the surface of PuO2 Sutherland-Harper, S., Livens, F., Pearce, C., Hobbs, J., M. Orr, R., Taylor, R., Webb, K. J. & Kaltsoyannis, N., 2019, In : J. Nucl. Mater.. Research output: Contribution to journal › Article DOI: 10.1016/j.jnucmat.2019.02.036 A Manganese Hydride Molecular Sieve for Practical Hydrogen Storage Under Ambient Conditions Morris, L., Hales, J., Trudeau, M. L., Georgiev, P., Embs, J. P., Eckert, J., Kaltsoyannis, N. & Antonelli, D. M., 10 Dec 2018, In : Energy & Environmental Science. Research output: Contribution to journal › Article DOI: 10.1039/c8ee02499e Post Hartree-Fock calculations of pnictogen-uranium bonding in EUF3 (E = N-Bi)Atkinson, B., Hu, H-S. & Kaltsoyannis, N., 11 Oct 2018, In : Chemical Communications. 79, p. 11100–11103 Research output: Contribution to journal › Article DOI: 10.1039/C8CC05581E Characterisation and heat treatment of chloride-contaminated and humidified PuO2 samples Sutherland-harper, S., Pearce, C., Campbell, C., Carrott, M., Colledge, H., Gregson, C., Hobbs, J., Livens, F., Kaltsoyannis, N., Orr, R., Sarsfield, M., Sims, H., Steele, H., Vatter, I., Walton, L., Webb, K. & Taylor, R., Oct 2018, In : Journal of Nuclear Materials. 509, p. 654-666 12 p. Research output: Contribution to journal › Article DOI: 10.1016/j.jnucmat.2018.07.031 Surface speciation and interactions between adsorbed chloride and water on cerium dioxide Sutherland-Harper, S., Taylor, R., Hobbs, J., Pimblott, S., Pattrick, R., Sarsfield, M., Denecke, M. A., Livens, F., Kaltsoyannis, N., Arey, B., Kovarik, L., Engelhard, M., Waters, J. & Pearce, C., Jun 2018, In : Journal of Solid State Chemistry. 262, p. 16-25 Research output: Contribution to journal › Article DOI: 10.1016/j.jssc.2018.02.018 High Spin Ground States in Matryoshka Actinide Nanoclusters: A Computational Study Hu, H-S. & Kaltsoyannis, N., Jan 2018, In : Chemistry: A European Journal . 24, p. 347–350 Research output: Contribution to journal › Article DOI: 10.1002/chem.201705196 Energy-Degeneracy-Driven Covalency in Actinide Bonding Su, J., Batista, E. R., Boland, K. S., Bone, S. E., Bradley, J. A., Cary, S. K., Clark, D. L., Conradson, S. D., Ditter, A. S., Kaltsoyannis, N., Keith, J. M., Kerridge, A., Kozimor, S. A., Loeble, MW., Martin, R. L., Minasian, S. G., Mocko, V., La Pierre, H. S., Seidler, G. T., Shuh, D. K. & 3 others, 2018, In : Journal of the American Chemical Society. 140, p. 17977 17984 p. Research output: Contribution to journal › Article DOI: 10.1021/jacs.8b09436 Multiple Water Layers on AnO2 {111}, {110} and {100} Surfaces (An = U, Pu); A Computational Study Tegner, B. E. & Kaltsoyannis, N., 2018, In : Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films. 36, 4, 041402. Research output: Contribution to journal › Article DOI: 10.1116/1.5028210 Oxygen Vacancy Formation and Water Adsorption on Reduced AnO2 {111}, {110} and {100} Surfaces (An = U, Pu); A Computational Study Wellington, J. P. W., Tegner, B., Collard, J., Kerridge, A. & Kaltsoyannis, N., 2018, In : Journal of Physical Chemistry C. 122, p. 7149–7165 Research output: Contribution to journal › Article DOI: 10.1021/acs.jpcc.7b11512 The performance of density functional theory for the description of ground and excited state properties of inorganic and organometallic uranium compounds Reta, D., Ortu, F., Randall, S., Mills, D., Chilton, N., Winpenny, R., Natrajan, L., Edwards, B. & Kaltsoyannis, N., 2018, In : Journal of Organometallic Chemistry. 857, p. 58-74 Research output: Contribution to journal › Article DOI: 10.1016/j.jorganchem.2017.09.021 Transuranic computational chemistry Kaltsoyannis, N., 2018, In : Chemistry: A European Journal . 24, p. 2815–2825 Research output: Contribution to journal › Review article DOI: 10.1002/chem.201704445 Uncovering the Origin of Divergence in the CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis Galley, S. S., Arico, A. A., Lee, T-H., Deng, X., Yao, Y-X., Sperling, J. M., Proust, V., Storbeck, J. S., Dobrosavljevic, V., Neu, J. N., Siegrist, T., Baumbach, R. E., Albrecht-Schmitt, T. E., Kaltsoyannis, N. & Lanatà, N., 2018, In : Journal of the American Chemical Society. 140, p. 1674–1685 Research output: Contribution to journal › Article DOI: 10.1021/jacs.7b09474 Seventeen-coordinate actinide helium complexes Kaltsoyannis, N., 12 Jun 2017, In : Angewandte Chemie - International Edition. 56, p. 7066–7069 Research output: Contribution to journal › Article DOI: 10.1002/anie.201700245 Water Adsorption on AnO2 {111}, {110} and {100} Surfaces (An = U, Pu); A DFT+U Study Tegner, B., Molinari, M., Kerridge, A., Parker, S. C. & Kaltsoyannis, N., 26 Jan 2017, In : Journal of Physical Chemistry C. 121, p. 1675–1682 Research output: Contribution to journal › Article DOI: 10.1021/acs.jpcc.6b10986 Computational study of An-X bonding (An = Th, U; X = p-blockbased ligands) in pyrrolic macrocycle-supported complexes from the quantum theory of atoms in molecules and bond energy decomposition analysis O'Brien, K. & Kaltsoyannis, N., 2017, In : Dalton Transactions. 46, 3, p. 760-769 Research output: Contribution to journal › Article DOI: 10.1039/C6DT04340B Synthesis and Redox Chemistry of a Tantalum Alkylidene Complex Bearing a Metallaimidazole Ring Kriegel, B. M., Kaltsoyannis, N., Chatterjee, R., Bergman, R. G. & Arnold, J., 2017, In : Organometallics. 36, p. 3520–3529 Research output: Contribution to journal › Article DOI: 10.1021/acs.organomet.7b00448 The shortest Th–Th distance from a new type of quadruple bond Hu, H. & Kaltsoyannis, N., 2017, In : Physical Chemistry Chemical Physics. 19, p. 5070–5076 Research output: Contribution to journal › Article DOI: 10.1039/C7CP00113D