Personal profile
Research interests
Our work focuses on the computational investigation of the electronic structure and reactivity of molecules and solids from all areas of the periodic table, with particular focus on the f elements, and on problems in molecular catalysis. We employ a variety of quantum chemical techniques based on density functional and ab initio theories.
Biography
2015–present: Professor and Head of Computational Chemistry, University of Manchester
2015–present: Co-Director, Centre for Radiochemistry Research, 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: DPhil in Chemistry, University of Oxford
1989: BA in Chemistry, University of Oxford
Areas of expertise
- QD Chemistry
- Computational chemistry
- Quantum chemistry
- Actinides
- Lanthanides
- Molecular chemistry
- Catalysis
- Surface chemistry
- Materials chemistry
Research Beacons, Institutes and Platforms
- Energy
- Digital Futures
- Dalton Nuclear Institute
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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SDG 13 Climate Action
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Collaborations and top research areas from the last five years
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Computational Studies of Functionalised [Pn7] (Pn = P, As) Clusters for the Catalysed Hydroboration of Pyridine; Exploration of the Treatment of Entropy
Galano, D., Mehta, M. & Kaltsoyannis, N., 9 Feb 2026, In: Inorganic Chemistry. 65, p. 2757-2766Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Downloads (Pure) -
Computational Study of the Effect of Lewis Base Additives and Molecular Spin State in SmI2-Chemistry
Yu, S., Romano, C., Procter, D. & Kaltsoyannis, N., 10 Mar 2026, (E-pub ahead of print) In: Chemical Science.Research output: Contribution to journal › Article › peer-review
Open Access -
Crystalline nitrogen chain radical anions
Lister-Roberts, R., Galano, D., van IJzendoorn, B., Whitehead, G., Brookfield, A., Bowen, A., Kaltsoyannis, N. & Mehta, M., 10 Feb 2026, In: Nature Chemistry. 18, p. 686-694Research output: Contribution to journal › Article › peer-review
Open Access -
Electron–Electrophile Coupled Dinitrogen Reduction in a Cerium–Meta-Tetraphenolate System: A Computational Study
Ahmad, S., Arnold, P. L. & Kaltsoyannis, N., 3 Mar 2026, In: Physical Chemistry Chemical Physics. 28, 13, p. 8027 - 8038Research output: Contribution to journal › Article › peer-review
Open Access -
Photoelectron Spectroscopy and Circular Dichroism of an Open-Shell Organometallic Camphor Complex
Brandt, V., Pugini, M., Kaltsoyannis, N., Garcia, G., Powis, I., Nahon, L. & Stemer, D., 16 Jan 2026, (Accepted/In press) In: Structural Dynamics.Research output: Contribution to journal › Article › peer-review
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Computational Studies of Ambient Catalytic Dinitrogen Reduction by Electropositive Metal Tetraphenolate Complexes
Kaltsoyannis, N. (PI)
1/02/24 → 31/01/27
Project: Research
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Hydrogen Research Corridor
Holmes, S. (Researcher), Azapagic, A. (Researcher), Atas, A. (Researcher), Walton, A. (Researcher), Smith, A. (Researcher), Larkin, A. (Researcher), Lea-Langton, A. (Researcher), Keshmiri, A. (Researcher), Geim, A. (Researcher), Forsyth, A. (Researcher), Mcmeekin, A. (Researcher), Welfle, A. (Researcher), Jivkov, A. (Researcher), Frankowska, A. (Researcher), Green, A. (Researcher), Garforth, A. (Researcher), Connolly, B. (Researcher), McLachlan, C. (Researcher), D'Agostino, C. (Researcher), Hollis, C. (Researcher), Abeykoon, C. (Researcher), Hardacre, C. (Researcher), De Leeuwe, C. (Researcher), Jones, C. (Researcher), Whitehead , C. (Researcher), Gough, C. (Researcher), Lewis, D. (Researcher), Clery, D. (Researcher), Engelberg, D. (Researcher), Martinez-Cesena, E. (Researcher), Rutter, E. (Researcher), Scenini, F. (Researcher), Siperstein, F. (Researcher), Livens, F. (Researcher), Currell, F. (Researcher), Holland, G. (Researcher), Butler, G. (Researcher), Ivan De Loureiro Pereira, G. (Researcher), Coe, H. (Researcher), Chernyavsky, I. (Researcher), Kuriakose, J. (Researcher), Evans, J. (Researcher), Lloyd, J. (Researcher), Apsley, J. (Researcher), Harou, J. (Researcher), Moore, K. (Researcher), Taylor, K. (Researcher), Li, K. (Researcher), Stamford, L. (Researcher), Sarkisov, L. (Researcher), Li, L. (Researcher), Ma, L. (Researcher), Huuse, M. (Researcher), Lozada Hidalgo, M. (Researcher), Perez-Page, M. (Researcher), Attfield, M. (Researcher), Schröder, M. (Researcher), Babaei, M. (Researcher), Iacchetti, M. (Researcher), Hodson, M. (Researcher), Freer, M. (Researcher), Bassil, N. (Researcher), Zhang, N. (Researcher), Bourne, N. (Researcher), Turner, N. (Researcher), Scrutton, N. (Researcher), Kaltsoyannis, N. (Researcher), Ejohwomu, O. (Researcher), Dewick, P. (Researcher), Jarman, P. (Researcher), Budd, P. (Researcher), Martin, P. (Researcher), Boya, R. (Researcher), Raveendran Nair, R. (Researcher), Bellamy, R. (Researcher), Dryfe, R. (Researcher), Smith, A. (Researcher), Haigh, S. (Researcher), Lindley, S. (Researcher), Chansai, S. (Researcher), MacGregor, S. (Researcher), Yang, S. (Researcher), Nixon, S. (Researcher), Bouzarovski, S. (Researcher), Abbas, S. Z. (Researcher), Joekar-Niasar, V. (Researcher), Spallina, V. (Researcher), Flavell, W. (Researcher), Bodel, W. (Researcher) & Fan, X. (Researcher)
Project: Research
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Relaying radicals for catalytic couplings: Catalysis with SmI2
Procter, D. (PI) & Kaltsoyannis, N. (CoI)
9/07/22 → 7/11/25
Project: Research
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Compositional and Structural Evolution of Plutonium Dioxide: Underpinning Future Decisions 2020
Livens, F. (PI) & Kaltsoyannis, N. (CoI)
1/06/20 → 31/05/24
Project: Research
Activities
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Engineering & Physical Sciences Research Council (EPSRC) (External organisation)
Kaltsoyannis, N. (Member)
2014 → …Activity: Membership › Membership of grants peer review college › Research
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The Royal Society of Chemistry (External organisation)
Kaltsoyannis, N. (Member)
2014 → …Activity: Membership › Membership of professional association › Research
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American Chemical Society (ACS) (External organisation)
Kaltsoyannis, N. (Member)
2014 → …Activity: Membership › Membership of professional association › Research
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Structure and Bonding (Journal)
Kaltsoyannis, N. (Editor)
2004Activity: Publication peer-review and editorial work › Editorial work › Research
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Structure and Bonding (Journal)
Kaltsoyannis, N. (Editor)
2004Activity: Publication peer-review and editorial work › Editorial work › Research
Datasets
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CCDC 857171: Experimental Crystal Structure Determination
Protchenko, A. V. (Contributor), Birjkumar, K. H. (Contributor), Dange, D. (Contributor), Schwarz, A. D. (Contributor), Vidovic, D. (Contributor), Jones, C. (Contributor), Kaltsoyannis, N. (Contributor), Mountford, P. (Contributor) & Aldridge, S. (Contributor), Cambridge Crystallographic Data Centre, 7 Dec 2011
DOI: 10.5517/ccxryp8, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccxryp8&sid=DataCite
Dataset
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CCDC 1032210: Experimental Crystal Structure Determination
Arnold, P. L. (Contributor), Prescimone, A. (Contributor), Farnaby, J. H. (Contributor), Mansell, S. M. (Contributor), Parsons, S. (Contributor) & Kaltsoyannis, N. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2015
DOI: 10.5517/cc13n33z, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc13n33z&sid=DataCite
Dataset
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CCDC 906769: Experimental Crystal Structure Determination
Jones, M. B. (Contributor), Gaunt, A. J. (Contributor), Gordon, J. C. (Contributor), Kaltsoyannis, N. (Contributor), Neu, M. P. (Contributor) & Scott, B. L. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2013
DOI: 10.5517/cczfkmk, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cczfkmk&sid=DataCite
Dataset
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CCDC 1057752: Experimental Crystal Structure Determination
Smiles, D. E. (Contributor), Wu, G. (Contributor), Kaltsoyannis, N. (Contributor) & Hayton, T. W. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2015
DOI: 10.5517/cc14hp1c, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc14hp1c&sid=DataCite
Dataset
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CCDC 241956: Experimental Crystal Structure Determination
Evans, W. J. (Contributor), Kozimor, S. A. (Contributor), Ziller, J. W. (Contributor) & Kaltsoyannis, N. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2005
DOI: 10.5517/cc83s15, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc83s15&sid=DataCite
Dataset