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    2024

    221. ‘N-heterocyclic carbene to actinide d-based π-bonding correlates with observed metal–carbene bond length shortening versus lanthanide congeners’ by Conrad A. P. Goodwin, Ralph W. Adams, Andrew J. Gaunt, Susan K. Hanson, Michael T. Janicke, Nikolas Kaltsoyannis, Stephen T. Liddle, Iain May, Jeffrey L. Miller, Brian L. Scott, John A. Seed, and George F. S. Whitehead. Journal of the American Chemical Society (2024) accepted, DOI: 10.1021/jacs.3c12721.

    220. ‘Catalytic reduction of dinitrogen to silylamines by earth-abundant lanthanide and group 4 complexes’ by Anthony Wong, Matthew Hernandez, Jaden Lara, Francis Y. T. Lam, T. Michael Trinh, Rory P. Kelly, Tatsumi Ochiai, Guodong Rao, R. David Britt, Nikolas Kaltsoyannis and Polly L. Arnold. Chem Catalysis 4 (2024) 100964.

    219. ‘Computational study of the interactions of tetravalent actinides (An = Th – Pu) with the α-Fe13 Keggin cluster’ by Ryan L. Dempsey and Nikolas Kaltsoyannis. Dalton Transactions 53 (2024) 5947-5956. Contribution to the themed cross-RSC collection celebrating the 200th anniversary of the University of Manchester.

    218. ‘Impact of crystal structure on the lattice thermal conductivity of the IV-VI chalcogenides’ by Sophie K. Guillemot, Ady Suwardi, Nikolas Kaltsoyannis and Jonathan M. Skelton. Journal of Materials Chemistry A 12 (2024) 2932-2948.

    217. ‘Effect of point-defects on water adsorption on the ThO2 {111} surface: a first-principles computational study’ by Xiaoyu Han, Nathan M. Alcock and Nikolas Kaltsoyannis. Journal of Nuclear Materials 588 (2024) 154763.

    2023

    216. ‘A robust Zintl cluster for the catalytic reduction of pyridines, imines and nitriles’ by Bono van IJzendoorn, Jessica B. M. Whittingham, George F. S. Whitehead, Nikolas Kaltsoyannis and Meera Mehta. Dalton Transactions 52 (2023) 13787–13796.

    215. ‘DFT + U simulation of the X-ray absorption near-edge structure of bulk UO2 and PuO2’ by Jia-Li Chen, Peter Blaha and Nikolas Kaltsoyannis. Journal of Physical Chemistry C 127 (2023) 17994–18000.

    214. ‘Actinide-actinide bonding: electron delocalisation and σ-aromaticity in the tri-thorium cluster [{Th(η8-C8H8)(μ-Cl)2}3K2]’ by Josef Tomeček, Stephen T. Liddle and Nikolas Kaltsoyannis. ChemPhysChem 24 (2023) e202300366.

    213. ‘A catalytic alkene insertion approach to bicyclo[2.1.1]hexane bioisosteres’ by Soumitra Agasti, Frederic Beltran, Emma Pye, Nikolas Kaltsoyannis, Giacomo E. M. Crisenza and David J. Procter. Nature Chemistry 15 (2023) 535–541.

    212. ‘Incorporation and migration of xenon in uranium-plutonium mixed nitride; a density functional theory study’ by Lin Yang and Nikolas Kaltsoyannis. Journal of Nuclear Materials 577 (2023) 154330.

    211. ‘Reactions of NO and H2O on the PuO2 {111} surface: a DFT study’ by Xiaoyu Han and Nikolas Kaltsoyannis. Journal of Nuclear Materials 575 (2023) 154240.

    2022

    210. ‘Enhancing hydrogen evolution reaction via synergistic interaction between [Mo3S13]2- cluster co-catalyst and WSe2 photocathode’ by Fanxing Xi, Farabi Bozheyev, Xiaoyu Han, Marin Rusu, Jörg Rappich, Fatwa F. Abdi, Peter Bogdanoff, Nikolas Kaltsoyannis and Sebastian Fiechter. ACS Applied Materials & Interfaces 14 (2022) 52815–52824.

    209. ‘Computational study of very high spin actinyl peroxide Matryoshka nanoclusters’ by Nicholas Greaves and Nikolas Kaltsoyannis. European Journal of Inorganic Chemistry (2022) 518.

    208. ‘Covalent bond shortening and distortion induced by pressurization of thorium, uranium, and neptunium tetrakis aryloxides’ by Jacob J. Shephard, Victoria E. J. Berryman, Tatsumi Ochiai, Olaf Walter, Amy N. Price, Mark R. Warren, Polly L. Arnold, Nikolas Kaltsoyannis and Simon Parsons. Nature Communications 13 (2022) 5923.

    207. ‘Diastereoselective radical 1,4-ester migration: radical cyclizations of acyclic esters with SmI2’ by Charlotte Morrill, Ilma Amalina, Emma Pye, Áron Peter, Giacomo E. M. Crisenza, Nikolas Kaltsoyannis and David J. Procter. Journal of the American Chemical Society 144 (2022) 13946-13952.

    206. ‘DFT + U study of uranium dioxide and plutonium dioxide with occupation matrix control’ by Jia-Li Chen and Nikolas Kaltsoyannis. Journal of Physical Chemistry C 126 (2022) 11426-11435.

    205. ‘Contrasting behaviour under pressure reveals the reasons for pyramidalization in the three-coordinate uranium tris(amido) and tris(arylthiolate) molecules’ by Amy N. Price, Victoria Berryman, Tatsumi Ochiai, Jacob J. Shephard, Simon Parsons, Nikolas Kaltsoyannis and Polly L. Arnold. Nature Communications 13 (2022) 3931.

    204. ‘Uranium-nitride chemistry: the borderline case of nitride vs apparent metal-metal bond mediation of uranium-uranium electronic communication’ by David M. King, Benjamin E. Atkinson, Lucile Chatelain, Matthew Gregson, John A. Seed, Ashley J. Wooles, Nikolas Kaltsoyannis and Stephen T. Liddle. Dalton Transactions 51 (2022) 8855-8864.

    203. ‘Diffusion of krypton and xenon in uranium mononitride; a density functional theory study’ by Lin Yang and Nikolas Kaltsoyannis. Journal of Nuclear Materials 566 (2022) 153803.

    202. ‘Covalency in AnCl2 (An = Th–No)’ by Sophie Cooper and Nikolas Kaltsoyannis. Dalton Transactions 51 (2022) 5929-5937.

    201. ‘Accommodation of helium in PuO2±x and the role of americium’ by William D. Neilson, Helen Steele, Nikolas Kaltsoyannis and Samuel Murphy. Physical Chemistry Chemical Physics 24 (2022) 8245-8450.

    200. ‘Reply to: [{Th(C8H8)Cl2}3]2− is stable but not aromatic’ by Josef T. Boronski, John A. Seed, David Hunger, Adam W. Woodward, Joris van Slageren, Ashley J. Wooles, Louise S. Natrajan, Nikolas Kaltsoyannis and Stephen T. Liddle. Nature 603 (2022) E21–E22.

    199. ‘Hybrid functional/embedded cluster study of uranium and actinide (actinide = Np, Pu, Am or Cm) mixed dioxides bulk and {110} surfaces’ by Jia-Li Chen and Nikolas Kaltsoyannis. Journal of Nuclear Materials 560 (2022) 153490.

    198. ‘Computational study of the energy landscape of water on the ThO2 {111} surface’ by Xiaoyu Han and Nikolas Kaltsoyannis. Journal of Nuclear Materials 559 (2022) 153476.

    2021

    197. ‘Incorporation of Kr and Xe in uranium mononitride; a density functional theory study’ by Lin Yang and Nikolas Kaltsoyannis. Journal of Physical Chemistry C 125 (2021) 26999-27008.

    196. ‘Crystallinity-modulated Co2-xVxO4 nanoplates for efficient electrochemical water oxidation’ by Chaoran Jiang, Ji Yang, Xiaoyu Han, Haifeng Qi, Min Su, Deqiang Zhao, Leilei Kang, Xiaoyan Liu, Jianfeng Ye, Jianfeng Li, Zheng-Xiao Guo, Nikolas Kaltsoyannis, Aiqin Wang and Junwang Tang. ACS Catalysis 21 (2021) 14884-14891.

    195. ‘Exceptional uranium(VI)-nitride triple bond covalency measured by 15N nuclear magnetic resonance spectroscopy’ by Jingzhen Du, John A. Seed, Victoria E. J. Berryman, Nikolas Kaltsoyannis, Ralph W. Adams, Daniel Lee and Stephen T. Liddle. Nature Communications 12 (2021) 5649.

    194. ‘A crystalline tri-thorium cluster with σ-aromatic metal-metal bonding’ by Josef T. Boronski, John A. Seed, David Hunger, Adam W. Woodward, Joris van Slageren, Ashley J. Wooles, Louise S. Natrajan, Nikolas Kaltsoyannis and Stephen T. Liddle. Nature 598 (2021) 72-75.

    193. ‘29Si NMR spectroscopy as a probe of s- and f-block metal(II)-silanide bond covalency’ by Benjamin L. L. Réant, Victoria E. J. Berryman, Annabel R. Basford, Lydia E. Nodaraki, Ashley J. Wooles, Floriana Tuna, Nikolas Kaltsoyannis, David P. Mills and Stephen T. Liddle. Journal of the American Chemical Society 143 (2021) 9813-9824.

    192. ‘Synthesis, structure and reactivity of uranium(VI) nitrides’ by Luciano Barluzzi, Fang-Che Hsueh, Rosario Scopelliti, Benjamin E. Atkinson, Nikolas Kaltsoyannis and Marinella Mazzanti. Chemical Science 12 (2021) 8096-8104.

    191. ‘High coordination number actinide-noble gas complexes; a computational study’ by Lin Yang, Sophie Cooper and Nikolas Kaltsoyannis. Physical Chemistry Chemical Physics 23 (2021) 4167–4177.

    190. ‘Covalency in AnCl3 (An = Th–No)’ by Sophie Cooper and Nikolas Kaltsoyannis. Dalton Transactions 50 (2021) 1478–1485.

    189. ‘Embedded cluster study of the co-adsorption of HCl and H2O on PuO2 surfaces’ by Jonathan Collard, Jia-Li Chen, Helen Steele and Nikolas Kaltsoyannis. Journal of Nuclear Materials 545 (2021) 152623.

    188. ‘DFT + U study of U1-yAnyO2-x (An = Np, Pu, Am and Cm) {111}, {110} and {100} surfaces’ by Jia‑Li Chen and Nikolas Kaltsoyannis. Applied Surface Science 537 (2021) 147972.

    187. ‘Computational study of the substitution of early actinides and Ce into Zirconolite’ by Jonathan Tanti and Nikolas Kaltsoyannis. Journal of Nuclear Materials 543 (2021) 152525.

    2020

    186. ‘Polarised covalent thorium(IV)- and uranium(IV)-silicon bonds’ by Benjamin L. L. Réant, Victoria E. J. Berryman, John A. Seed, Annabel R. Basford, Alasdair Formanuik, Ashley J. Wooles, Nikolas Kaltsoyannis, Stephen T. Liddle and David P. Mills. Chemical Communications 56 (2020) 12620–12623.

    185. ‘Quantum chemical topology and natural bond orbital analysis of M-O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np)’ by Victoria E. J. Berryman, Jacob J. Shephard, Tatsumi Ochiai, Amy Price, Polly L. Arnold, Simon Parsons and Nikolas Kaltsoyannis. Physical Chemistry Chemical Physics 22 (2020) 16804–16812. Invited contribution to the themed collection on “Quantum Theory: The challenge of Transition Metal Complexes”.

    184. ‘The ditungsten decacarbonyl dianion’ by Joseph P. A. Ostrowski, Benjamin E. Atkinson, Laurence R. Doyle, Ashley J. Wooles, Nikolas Kaltsoyannis and Stephen T. Liddle. Dalton Transactions 49 (2020) 9330–9335.

    183. ‘Adsorption of U(VI) on stoichiometric and oxidised Mackinawite; a DFT Study’ by Naomi. E. R. Ofili, Adam Thetford and Nikolas Kaltsoyannis. Environmental Science and Technology 54 (2020) 6792–6799.

    182. ‘Synthesis of a “masked” terminal zinc sulfide and its reactivity with Brønsted and Lewis acids’ by Miguel Á. Baeza Cinco, Guang Wu, Nikolas Kaltsoyannis and Trevor W. Hayton. Angewandte Chemie International Edition 59 (2020) 8947–8951.

    181. ‘Computational study of plutonium-americium mixed oxides (Pu0.92Am0.08O2-x); water adsorption on (111), (110) and (100) surfaces’ by Jia‑Li Chen and Nikolas Kaltsoyannis. Journal of Physical Chemistry C 124 (2020) 6646–6658.

    180. ‘Formation of Mn hydrides from bis(trimethylsilylmethyl) Mn(II): a DFT study’ by James J. Hales, Michel L. Trudeau, David M. Antonelli and Nikolas Kaltsoyannis. Polyhedron 178 (2020) 114355. Invited contribution to themed issue in honour of Professor John Bercaw.

    179. ‘Computational study of HCl adsorption on stoichiometric and oxygen vacancy PuO2 {111}, {110} and {100} surfaces’ by Jonathan Collard, Helen Steele and Nikolas Kaltsoyannis. Journal of Nuclear Materials 530 (2020) 151951.

    178. ‘Formation of a U(VI)-persulfide complex during sulfidation of iron (oxyhydr)oxides’ by Luke T. Townsend, Samuel Shaw, Naomi E. R. Ofili, Nikolas Kaltsoyannis, Alex S. Walton, J. Frederick W. Mosselmans, Thomas S. Neill, Rosemary Hibberd and Katherine Morris. Environmental Science and Technology 54 (2020) 129–136.

    2019

    177. ‘Back-bonding between an electron-poor, high-oxidation-state metal and poor π-acceptor ligand in a uranium(v)–dinitrogen complex’ by Erli Lu, Benjamin E. Atkinson, Ashley J. Wooles, Josef T. Boronski, Laurence R. Doyle, Floriana Tuna, Jonathan D. Cryer, Philip J. Cobb, Inigo J. Vitorica-Yrezabal, George F. S. Whitehead, Nikolas Kaltsoyannis and Stephen T. Liddle. Nature Chemistry 11 (2019) 806–811.

    176. ‘Computational study of the bulk and surface properties of the minor actinide dioxides MAnO2 (MAn = Np, Am, Cm); water adsorption on stoichiometric and reduced {111}, {110} and {100} surfaces’ by Jia‑Li Chen and Nikolas Kaltsoyannis. Journal of Physical Chemistry C 123 (2019) 15540–15550.

    175. ‘A manganese hydride molecular sieve for practical hydrogen storage under ambient conditions’ by Leah Morris, James J. Hales, Michel L. Trudeau, Peter Georgiev, Jan Peter Embs, Juergen Eckert, Nikolas Kaltsoyannis and David M. Antonelli. Energy and Environmental Science 12 (2019) 1580–1591.

    174. ‘High Uptake of ReO4− by a Radiation Resistant [Th48Ni6] Nanocage-Based Metal−Organic Framework’ by Hang Xu, Chun-Shuai Cao, Han-Shi Hu, Shi-Bin Wang, Jin-Cheng Liu, Peng Cheng, Nikolas Kaltsoyannis, Jun Li and Bin Zhao. Angewandte Chemie International Edition 58 (2019) 6022–6027.

    173. ‘Computational study of H2 binding to MH3 (M= Ti, V, or Cr)’ by James J. Hales, Michel L. Trudeau, David M. Antonelli and Nikolas Kaltsoyannis. Dalton Transactions 48 (2019) 4921–4930.

    172. ‘Interactions of HCl and H2O with the surface of PuO2’ by Sophie Sutherland-Harper, Francis Livens, Carolyn Pearce, Jeff Hobbs, Robin Orr, Robin Taylor, Kevin Webb and Nikolas Kaltsoyannis. Journal of Nuclear Materials 518 (2019) 256–264.

    171. ‘Computational analysis of M-O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, U)’ by Victoria E. J. Berryman, Zoë J. Whalley, Jacob J. Shephard, Tatsumi Ochiai, Amy N. Price, Polly L. Arnold, Simon Parsons and Nikolas Kaltsoyannis. Dalton Transactions 48 (2019) 2939–2947. Invited contribution to the Professor Geoff Cloke themed issue titled “Frontiers and Challenges in Organometallic and Coordination Chemistry”.

    170. ‘Emergence of the structure-directing role of f-orbital overlap-driven covalency’ by Erli Lu, Saira Sajjad, Victoria Berryman, Ashley J. Wooles, Nikolas Kaltsoyannis and Stephen T. Liddle. Nature Communications 10 (2019) 634.

    2018

    169. ‘Energy-degeneracy driven covalency in actinide bonding’ by Jing Su, Enrique R. Batista, Sharon E. Bone, Kevin S. Boland, Joseph A. Bradley, Samantha K. Cary, David L. Clark, Steven D. Conradson, Alex S. Ditter, Jason M. Keith, Andrew Kerridge, Matthias W. Loeble, Richard L. Martin, Stefan G. Minasian, Veronika Mocko, Henry S. La Pierre, Nikolas Kaltsoyannis, Stosh A. Kozimor, Marianne P. Wilkerson, Laura E. Wolfsberg, Gerald T. Seidler, David K. Shuh and Ping Yang. Journal of the American Chemical Society, 140 (2018) 17977–17984.

    168. ‘Post Hartree-Fock calculations of pnictogen-uranium bonding in EUF3 (E = N-Bi)’ by Benjamin Atkinson, Han-Shi Hu and Nikolas Kaltsoyannis. Chemical Communications 54 (2018) 11100–11103. Invited contribution to a special issue on New Molecules and Materials from the f-block.

    167. ‘Characterisation and heat treatment of chloride contaminated and humidified PuO2 samples’ by Sophie Sutherland-Harper, Carolyn Pearce, Catherine Campbell, Michael Carrott, Hannah Colledge, Colin Gregson, Jeff Hobbs, Francis Livens, Nikolas Kaltsoyannis, Robin Orr, Mark Sarsfield, Howard Sims, Helen Steele, Ian Vatter, Louise Walton, Kevin Webb and Robin J. Taylor. Journal of Nuclear Materials 509 (2018) 654–666.

    166. ‘Multiple water layers on AnO2 {111}, {110} and {100} surfaces (An = U, Pu); A computational study’ by Bengt E. Tegner and Nikolas Kaltsoyannis. Journal of Vacuum Science and Technology A 36 (2018) 041402.

    165. ‘Oxygen vacancy formation and water adsorption on reduced AnO2 {111}, {110} and {100} surfaces (An = U, Pu); a computational study’ by Joseph P. W. Wellington, Bengt E. Tegner, Jonathan Collard, Andrew Kerridge and Nikolas Kaltsoyannis. Journal of Physical Chemistry C 122 (2018) 7149–7165.

    164. ‘Surface speciation and interactions between adsorbed chloride and water on cerium dioxide’ by Sophie Sutherland-Harper, Robin Taylor, Jeff Hobbs, Simon Pimblott, Richard Pattrick, Mark Sarsfield, Melissa Denecke, Francis Livens, Nikolas Kaltsoyannis, Bruce Arey, Libor Kovarik, Mark Engelhard, John Waters and Carolyn Pearce. Journal of Solid State Chemistry 262 (2018) 16–25.

    163. ‘The performance of density functional theory for the description of ground and excited state properties of inorganic and organometallic uranium compounds’ by Daniel Reta, Fabrizio Ortu, Simon Randall, David P. Mills, Nicholas F. Chilton, Richard E. P. Winpenny, Louise Natrajan, Bryan Edwards and Nikolas Kaltsoyannis. Journal of Organometallic Chemistry 857 (2018) 58–74. Invited contribution to a special issue to celebrate the 70th birthday of Prof Bill Evans.

    162. ‘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’ by Shane S. Galley, Alexandra A. Arico, Tsung-Han Lee, Xiaoyu Deng, Yong-Xin Yao, Joseph M. Sperling, Vanessa Proust, Julia S. Storbeck, Vladimir Dobrosavljevic, Jennifer N. Neu, Theo Siegrist, Ryan E. Baumbach, Thomas E. Albrecht-Schmitt, Nikolas Kaltsoyannis and Nicola Lanatà. Journal of the American Chemical Society 140 (2018) 1674–1685.

    161. ‘Very high spin ground states in Matryoshka actinide nanoclusters: A computational study’ by Hanshi Hu and Nikolas Kaltsoyannis. Chemistry, A European Journal 24 (2018) 347–350.

    160. Review article: ‘Transuranic computational chemistry’ by Nikolas Kaltsoyannis. Chemistry, A European Journal 24 (2018) 2815–2825.

    159. Book chapter: ‘Organometallic actinide complexes with novel oxidation states and ligand types’ by Trevor Hayton and Nikolas Kaltsoyannis. In Experimental and Theoretical Approaches to Actinide Chemistry, 1st Edition, J. K. Gibson and W. A. de Long (eds), John Wiley and Sons (2018) 181–236. Invited contribution to a special issue on Organometallic Actinide and Lanthanide Chemistry.

    2017

    158. ‘Thorium(IV) and uranium(IV) trans-calix[2]benzene[2]pyrrolide alkyl and alkynyl complexes: synthesis, reactivity and electronic structure’ by Markéta Suvova, Kieran T. P. O’Brien, Joy H. Farnaby, Jason Love, Nikolas Kaltsoyannis and Polly L. Arnold. Organometallics 36 (2017) 4669–4681.

    157. ‘Synthesis and redox chemistry of a tantalum alkylidene complex bearing a metallaimidazole ring’ by Benjamin M. Kriegel, Nikolas Kaltsoyannis, Ruchira Chatterjee, Robert G. Bergman and John Arnold. Organometallics 36 (2017) 3520–3529.

    156. ‘Seventeen‑coordinate actinide helium complexes’ by Nikolas Kaltsoyannis. Angewandte Chemie International Edition 56 (2017) 7066–7069.

    155. ‘The shortest Th–Th distance from a new type of quadruple bond’ by Hanshi Hu and Nikolas Kaltsoyannis. Physical Chemistry Chemical Physics 19 (2017) 5070–5076.

    154. ‘Water Adsorption on AnO2 {111}, {110} and {100} Surfaces (An = U and Pu); A Density Functional Theory + U Study’ by Bengt E. Tegner, Marco Molinari, Andrew Kerridge, Stephen C. Parker and Nikolas Kaltsoyannis. Journal of Physical Chemistry C 121 (2017) 1675–1682.

    153. ‘Computational study of An-X bonding (An = Th, U; X = p-block-based ligands) in pyrrolic macrocycle-supported complexes from the quantum theory of atoms in molecules and bond energy decomposition analysis’ by Kieran T. P. O’Brien and Nikolas Kaltsoyannis. Dalton Transactions 46 (2017) 760–769.

    2016

    152. ‘Ionic adsorption on the brucite (0001) surface: a periodic electrostatic embedded cluster method study’ by Eszter Makkos, Andrew Kerridge, Jonathan P. Austin and Nikolas Kaltsoyannis. Journal of Chemical Physics 145 (2016) 204708.

    151. ‘Electronic structure of bulk AnO2 (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO2 and PuO2 from hybrid density functional theory within the periodic electrostatic embedded cluster method’ by Joseph P.W. Wellington, Andrew Kerridge, Jonathan P. Austin and Nikolas Kaltsoyannis. Journal of Nuclear Materials 482 (2016) 124–134.

    150. ‘Formation of a Ce(IV) oxo complex via inner sphere nitrate reduction’ by Peter L. Damon, Guang Wu, Nikolas Kaltsoyannis and Trevor W. Hayton. Journal of the American Chemical Society 138 (2016) 12743–12746.

    149. ‘Should environmental effects be included when performing QTAIM calculations on actinide systems? A comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM’ by Joseph P. W. Wellington, Andrew Kerridge and Nikolas Kaltsoyannis. Polyhedron 116 (2016) 57–63.

    148. ‘Uranium metalla-allenes with carbene imido R2C=UIV=NR’ units (R = Ph2PNSiMe3; R’ = CPh3): alkali metal-mediated push-pull effects with an amido auxiliary’ by Erli Lu, Floriana Tuna, William Lewis, Nikolas Kaltsoyannis and Stephen T. Liddle. Chemistry, A European Journal 22 (2016) 11559–11563.

    147. ‘Uranium-carbene-imido metalla-allenes: ancillary-ligand-controlled Cis-/Trans-isomerisation and assessment of trans-influence in the R2C=UIV=NR’ unit (R = Ph2PNSiMe3; R’ = CPh3)’ by Erli Lu, Oliver J. Cooper, Floriana Tuna, Ashley J. Wooles, Nikolas Kaltsoyannis and Stephen T. Liddle. Chemistry, A European Journal 22 (2016) 11554–11558.

    146. ‘Organometallic neptunium(III) complexes’ by Michał S. Dutkiewicz, Joy H. Farnaby, Christos Apostolidis, Eric Colineau, Olaf Walter, Nicola Magnani, Michael G. Gardiner, Jason B. Love, Nikolas Kaltsoyannis, Roberto Caciuffo and Polly L. Arnold. Nature Chemistry 8 (2016) 797–802.

    145. ‘Identification of a new electron transfer relaxation pathway in photoexcited pyrrole dimers’ by Simon P. Neville, Oliver M. Kirkby, Nikolas Kaltsoyannis, Graham A. Worth and Helen H. Fielding. Nature Communications 7 (2016) 11357.

    144. ‘Metal-metal bonding in uranium-group 10 complexes’ by Johann A. Hlina, James R. Pankhurst, Nikolas Kaltsoyannis and Polly L. Arnold. Journal of the American Chemical Society 138 (2016) 3333–3345.

    143. ‘Covalency hinders AnO2(H2O)+ –> AnO(OH)2+ isomerisation (An = Pa–Pu)’ by Nikolas Kaltsoyannis. Dalton Transactions 45 (2016) 3158-3162.

    2015

    142. ‘Probing the limits of alkaline earth–transition metal bonding: an experimental and computational study’ by Matthew P. Blake, Nikolas Kaltsoyannis and Philip Mountford. Journal of the American Chemical Society 137 (2015) 12352–12368.

    141. ‘The importance of second shell effects in the simulation of hydrated Sr2+ hydroxide complexes’ by Eszter Makkos, Andrew Kerridge and Nikolas Kaltsoyannis. Dalton Transactions 44 (2015) 11572-11581.

    140. ‘Thorium-ligand multiple bonds via reductive deprotection of a trityl protecting group’ by Danil E. Smiles, Guang Wu, Nikolas Kaltsoyannis and Trevor W. Hayton. Chemical Science 6 (2015) 3891–3899.

    139. ‘Characterising pressure-induced uranium C-H agostic bonds’ by Polly L. Arnold, Alessandro Prescimone, Joy Farnaby, Stephen M. Mansell, Simon Parsons and Nikolas Kaltsoyannis. Angewandte Chemie International Edition 54 (2015) 6735–6739.

    138. ‘Synthesis, molecular and electronic structure, and reactions of a Zn–Hg–Zn bonded complex’ by Matthew P. Blake, Nikolas Kaltsoyannis and Philip Mountford. Chemical Communications 51 (2015) 5743–5746.

    137. ‘The strength of actinide–element bonds from the Quantum Theory of Atoms‑in‑Molecules’ by Qian‑Rui Huang, Jennifer R. Kingham and Nikolas Kaltsoyannis. Dalton Transactions 44 (2015) 2554–2566. Invited contribution to Dalton Discussion 14: Advancing the Chemistry of the f elements.

    136. ‘Electron localization in a mixed-valence diniobium benzene complex’ by Thomas L. Gianetti, Grégory Nocton, Stefan G. Minasian, Nikolas Kaltsoyannis, A. L. David Kilcoyne, Stosh A. Kozimor, David K. Shuh, Tolek Tyliszczak, Robert G. Bergman and John Arnold. Chemical Science 6 (2015) 993–1003.

    2014

    135. ‘Reductive silylation of a uranyl dibenzoylmethanate complex: an example of controlled uranyl oxo ligand cleavage’ by Elizabeth A. Pedrick, Guang Wu, Nikolas Kaltsoyannis, and Trevor W. Hayton. Chemical Science 5 (2014) 3204–3213.

    134. ‘Stable GaX2, InX2 and TlX2 radicals’ by Andrey V. Protchenko, Deepak Dange, Jeffrey Harmer, Christina Y. Tang, Andrew D. Schwarz, Michael J. Kelly, Nicholas Phillips, Krishna Hassomal Birjkumar, Cameron Jones, Nikolas Kaltsoyannis, Philip Mountford and Simon Aldridge. Nature Chemistry 6 (2014) 315–319.

    133. ‘Variable photon energy photoelectron spectroscopy of tris-cyclopentadienyl lanthanides’ by Marcello Coreno, Monica DeSimone, Jennifer C. Green, Nikolas Kaltsoyannis, Rosemary Coates, Charlene Hunston, Naima Narband and Andrea Sella. Dalton Transactions 43 (2014) 5134–5141.

    132. ‘Switchable π-coordination and C-H metallation in small-cavity macrocyclic uranium and thorium complexes’ by Polly L. Arnold, Joy H. Farnaby, Rebecca C. White, Nikolas Kaltsoyannis, Michael G. Gardiner and Jason B. Love. Chemical Science 5 (2014) 756–765.

    131. Book chapter: ‘Chemical bonding of lanthanides and actinides’ by Nikolas Kaltsoyannis and Andrew Kerridge. In The Chemical Bond: Chemical Bonding Across the Periodic Table, 1st Edition, G. Frenking and S. Shaik (eds), Wiley-VCH, Weinheim (2014) 337–354.

    2013

    130. ‘Systematic investigation of thorium(IV)- and uranium(IV)-ligand bonding in dithiophosphonate, thioselenophosphinate, and diselenophosphonate complexes’ by Andrew C. Behrle, Charles L. Barnes, Nikolas Kaltsoyannis and Justin R. Walensky. Inorganic Chemistry 52 (2013) 10623–10631.

    129. ‘Do QTAIM metrics correlate with the strength of heavy element–ligand bonds?’ by Abigail R. E. Mountain and Nikolas Kaltsoyannis. Dalton Transactions 42 (2013) 13477–13486.

    128. ‘Synthesis, spectroscopic and computational characterisation of the chalcogenido-substituted analogues of the uranyl ion, [OUE]2+ (E = S, Se)’ by Jessie L. Brown, Skye Fortier, Nikolas Kaltsoyannis, and Trevor W. Hayton. Journal of the American Chemical Society 135 (2013) 5352–5355.

    127. ‘Synthesis and reactions of beta-diketiminate-supported complexes with Mg Fe or Yb-Fe bonds’ by Matthew P. Blake, Nikolas Kaltsoyannis and Philip Mountford. Chemical Communications 49 (2013) 3315–3317.

    126. ‘Uncovering f‑element bonding differences and electronic structure in a series of 1:3 and 1:4 complexes with a diselenophosphate ligand’ by Matthew B. Jones, Andrew J. Gaunt, John C. Gordon, Nikolas Kaltsoyannis, Mary P. Neu and Brian L. Scott. Chemical Science 4 (2013) 1189–1203.

    125. ‘A generic one-pot route to acyclic two-coordinate silylenes from Si(IV) precursors: synthesis and structural characterization of a silylsilylene’ by Andrey V. Protchenko, Andrew D. Schwarz, Cameron Jones, Nikolas Kaltsoyannis, Philip Mountford and Simon Aldridge. Angewandte Chemie International Edition 52 (2013) 568–571.

    124. Review article: ‘Does covalency increase or decrease across the actinide series? Implications for minor actinide partitioning’ by Nikolas Kaltsoyannis. Inorganic Chemistry 52 (2013) 3407–3013. Invited contribution to the Forum on Aspects of Inorganic Chemistry Related to Nuclear Energy.

    2012

    123. ‘Towards hydrazine based hydrogen storage materials incorporating late transition metals: a DFT study’ by Claire V. J. Skipper, David M. Antonelli and Nikolas Kaltsoyannis. Energy Procedia 29 (2012) 585–593. Proceedings of the World Hydrogen Energy Conference 2012, Toronto, Canada.

    122. ‘Inter- and intramolecular reactions of 1-deoxy-1-thio-1,6-anhydrosugars with a‑diazoesters: Synthesis of the tagetitoxin core by photochemical ylide rearrangement’ by Anne J. Price Mortimer, Julien R. H. Plet, Oluwafunsho A. Obasanjo, Nikolas Kaltsoyannis and Michael J. Porter. Organic and Biomolecular Chemistry 10 (2012) 8616–8627.

    121. ‘Are metal-metal interactions involved in the Kubas binding of H2 to hydrazine linked hydrogen storage materials?’ by Claire V. J. Skipper, David M. Antonelli and Nikolas Kaltsoyannis. Journal of Physical Chemistry C 116 (2012) 19134–19144.

    120. ‘Bonding trends traversing the tetravalent actinide series: synthesis, structural, and computational analysis of AnIV(Aracnac)4 complexes (An = Th, U, Np, Pu; Aracnac = ArNC(Ph)CHC(Ph)O)’ by David D. Schnaars, Andrew J. Gaunt, Trevor W. Hayton, Matthew B. Jones, Ian Kirker, Nikolas Kaltsoyannis, Iain May, Sean D. Reilly, Brian L. Scott, and Guang Wu. Inorganic Chemistry 51 (2012) 8557–8566.

    119. ‘The Kubas interaction in M(II) (M = Ti, V, Cr) hydrazine‑based hydrogen storage materials: a DFT study’ by Claire V. J. Skipper, Ahmad Hamaed, David M. Antonelli and Nikolas Kaltsoyannis. Dalton Transactions 41 (2012) 8515–8523 (cover article).

    118. ‘A stable two-coordinate acyclic silylene’ by Andrey V. Protchenko, Krishna Hassomal Birjkumar, Deepak Dange, Andrew D. Schwarz, Dragoslav Vidovic, Cameron Jones, Nikolas Kaltsoyannis, Philip Mountford and Simon Aldridge. Journal of the American Chemical Society 134 (2012) 6500–6503.

    117. ‘Is gluconate a good model for isosaccharinate in uranyl(VI) chemistry? A DFT study’ by Krishna Hassomal Birjkumar, Nicholas D. Bryan and Nikolas Kaltsoyannis. Dalton Transactions 41 (2012) 5542–5552.

    116. ‘The first group 4 metal bis(imido) and tris(imido) complexes’ by Andrew D. Schwarz, Alastair J. Nielson, Nikolas Kaltsoyannis and Philip Mountford. Chemical Science 3 (2012) 819–824.

    115. ‘Synthesis, molecular and electronic structure of UV(O)[N(SiMe3)2]3’ by Skye Fortier, Nikolas Kaltsoyannis, Guang Wu and Trevor W. Hayton. Inorganic Chemistry 51 (2012) 1625–1633.

    114. ‘Transition metal hydrazide‑based hydrogen storage materials: the first atoms‑in‑molecules analysis of the Kubas interaction’ by Claire V. J. Skipper, Tuan K. A. Hoang, David M. Antonelli and Nikolas Kaltsoyannis. Chemistry, A European Journal 18 (2012) 1750–1760.

    2011

    113. ‘The coordination of Sr2+ by hydroxide: a density functional theoretical study’ by Andrew Kerridge and Nikolas Kaltsoyannis. Dalton Transactions 40 (2011) 11258–11266. Invited contribution to a special themed issue on the computational chemistry of molecular inorganic systems.

    112. ‘Computational investigation of the speciation of uranyl gluconate complexes in aqueous solution’ by Krishna Hassomal Birjkumar, Nicholas D. Bryan and Nikolas Kaltsoyannis. Dalton Transactions 40 (2011) 11248–11257. Invited contribution to a special themed issue on the computational chemistry of molecular inorganic systems.

    111. ‘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.

    110. ‘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.

    109. ‘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.

    108. ‘DFT studies of reductive elimination, C‑H activation and beta‑hydride elimination in alkyl and aryl palladium amine complexes’ by Christopher Ryan, Alexandra K. de K. Lewis, Stephen Caddick and Nikolas Kaltsoyannis. Theoretical Chemistry Accounts 129 (2011) 303–312. Invited contribution to a special themed issue honouring Professor Pekka Pyykkö.

    107. ‘Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution’ by Andrew Kerridge and Nikolas Kaltsoyannis. Chemistry, A European Journal 17 (2011) 5060–5067.

    106. ‘Group 3 and lanthanide boryl compounds: syntheses, structures and bonding analysis of Sc–B, Y–B and Lu–B σ-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.

    105. ‘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.

    2010

    104. ‘Variable photon energy photoelectron spectroscopy of YbCp3 and LuCp3’ by Marcello Coreno, Monica de Simone, Rosemary Coates, Mark Denning, Robert G. Denning, Jennifer C. Green, Nikolas Kaltsoyannis and Andrea Sella. Organometallics 29 (2010) 4752–4755. Invited contribution to a special themed issue honouring Professor Dietmar Seyferth.

    103. ‘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.

    102. ‘The reaction chemistry of plutonyl(VI) chloride complexes with triphenyl phosphineoxide and triphenyl phosphinimine’ by Claude Berthon, Nathalie Boubals, Iraida A. Charushnikova, David Collison, Stéphanie M. Cornet, Christophe Den Auwer, Andrew J. Gaunt, Nikolas Kaltsoyannis, Iain May, Sebastien Petit, Michael P. Redmond, Sean D. Reilly, and Brian L. Scott. Inorganic Chemistry 49 (2010) 9554–9562.

    101. ‘Covalency in Ce(IV) and U(IV) halide and N-heterocyclic carbene bonds’ by Polly L. Arnold, Zoe R. Turner, Nikolas Kaltsoyannis, Panagiota Pelekanaki, Ronan M. Bellabarba, and Robert P. Tooze. Chemistry, A European Journal 16 (2010) 9623–9629. Invited contribution to a special issue for the Third European Chemistry Congress, Nürnberg.

    100. ‘An all-electron CASPT2 study of Ce(η8‑C8H6)2’ by Andrew Kerridge and Nikolas Kaltsoyannis. Comptes Rendus Chimie 13 (2010) 853–859. Invited contribution to a special themed issue on the coordination chemistry of the f‑elements.

    99. ‘Covalency in AnCp4 (An = Th–Cm); a comparison of molecular orbital, natural population and atoms‑in‑molecules analyses’ by Matthew J. Tassell and Nikolas Kaltsoyannis. Dalton Transactions 39 (2010) 6719–6725. Invited contribution to a special themed issue on new horizons in organo-f-element chemistry.

    2009

    98. ‘Are the ground states of the later actinocenes multiconfigurational? All-electron spin-orbit coupled CASPT2 calculations on An(η8‑C8H8)2 (An = Th, U, Pu, Cm)’ by Andrew Kerridge and Nikolas Kaltsoyannis. Journal of Physical Chemistry A 113 (2009) 8737–8745.

    97. ‘A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3+’ by Rosemary Coates, Marcello Coreno, Monica DeSimone, Jennifer C. Green, Nikolas Kaltsoyannis, Andrew Kerridge, Naima Narband and Andrea Sella. Dalton Transactions (2009) 5943–5953. Invited contribution to a special themed issue on the synergy between theory and experiment.

    96. ‘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.

    95. ‘Neptunium(VI) chain and neptunium(VI/V) mixed valence cluster complexes’ by Stéphanie M. Cornet, L. Jonas L. Häller, Mark J. Sarsfield, David Collison, Madeleine Helliwell, Iain May and Nikolas Kaltsoyannis. Chemical Communications (2009) 917–919.

    94. Book chapter: ‘Spin-orbit coupling effects 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.

    2008

    93. ‘Covalency in the f‑element–chalcogen bond. Computational studies of M[N(EPR2)2]3 (M = La, Ce, Pr, Pm, Eu, U, Np, Pu, Am, Cm; E = O, S, Se, Te; R = H, iPr, Ph)’ by Kieran I. M. Ingram, Matthew J. Tassell, Andrew J. Gaunt and Nikolas Kaltsoyannis. Inorganic Chemistry 47 (2008) 7824–7833.

    92. ‘Tetravalent metal complexation by Keggin and lacunary phosphomolybdate anions’ by Roy Copping, Dennis Drennan, Andrew J. Gaunt, Iain May, David Collision, Madeleine Helliwell, Ross Prittijarvi, Chris J. Jones, Leif Jonasson, Nikolas Kaltsoyannis, Anne Huguet and David C. Apperley. Inorganic Chemistry 47 (2008) 5787–5798.

    91. ‘Quantum chemical studies of iodine-containing species of importance in the atmosphere’ by Nikolas Kaltsoyannis and John M. C. Plane. Physical Chemistry Chemical Physics 10 (2008) 1723–1733. Invited Perspective Article.

    90. ‘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).

    2007

    89. ‘Actinyl chemistry across the U, Np and Pu series’ by Stéphanie M. Cornet, Iain May, Mark J. Sarsfield, Nikolas Kaltsoyannis, Jonas Häller, Christophe Den Auwer and Daniel Meyer. Journal of Alloys and Compounds 444–445 (2007) 453–456.

    88. ‘Covalency in the f‑element–chalcogen bond. Computational studies of [M(N(EPR2)2)3] (M = Pu, U, La; E = O, S, Se, Te; R = H)’ by Kieran I. M. Ingram, Nikolas Kaltsoyannis, Andrew J. Gaunt and Mary P. Neu. Journal of Alloys and Compounds 444–445 (2007) 369–375.

    87. ‘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.

    86. ‘Mono(arene) complexes of thallium(I) supported by a weakly coordinating anion’ by Yann Sarazin, Nikolas Kaltsoyannis, Joseph A. Wright and Manfred Bochmann. Organometallics 26 (2007) 1811–1815.

    85. ‘Energy decomposition analysis of metal–metal bonding in [M2X8]2– (X = Cl, Br) complexes of 5f (U, Np, Pu), 5d (W, Re, Os) and 4d (Mo, Tc, Ru) elements’ by Germán Cavigliasso and Nikolas Kaltsoyannis. Inorganic Chemistry 46 (2007) 3557–3565.

    84. ‘Thallium(I)–arene complexes stabilized by weakly–coordinating perfluorinated counter–anions: a spectroscopic, structural and theoretical investigation’ by Yann Sarazin, David L. Hughes, Nikolas Kaltsoyannis, Joseph A. Wright and Manfred Bochmann. Journal of the American Chemical Society 129 (2007) 881–894.

    2006

    83. ‘Density functional theory-based prediction of the aqueous phase chemistry of Roentgenium(I), the ‘softest’ metal ion’ by Robert D. Hancock, Libero J. Bartolotti and Nikolas Kaltsoyannis. Inorganic Chemistry 45 (2006) 10780–10785.

    82. ‘Planar trimethylenemethane dianion chemistry of lanthanide metallocenes: synthesis, structure, density functional theory analysis, and reactivity of [(C5Me5)2Ln]2[µ-η3:η3-C(CH2)3]’ by William J. Evans, Timothy M. Champagne, Joseph W. Ziller and Nikolas Kaltsoyannis. Journal of the American Chemical Society 128 (2006) 16178–16189.

    81. ‘Metal-metal bonding in molecular actinide compounds: electronic structure of [M2X8]2– (M = U, Np, Pu; X = Cl, Br, I) complexes and comparison with d-block analogues’ by Germán Cavigliasso and Nikolas Kaltsoyannis. Dalton Transactions (2006) 5476–5483.

    80. ‘Photoelectron spectroscopy of Ce(η5-C5H5)3 – accessing two ion states on 4f ionization’ by Marcello Coreno, Monica DeSimone, Jennifer C. Green, Nikolas Kaltsoyannis, Naima Narband and Andrea Sella. Chemical Physics Letters 432 (2006) 17–21.

    79. ‘Trivalent [(C5Me5)2(THF)Ln]2(µ-η2:η2-N2) complexes as reducing agents including the reductive homologation of CO to a ketene carboxylate, (μ-η4-O2C-C=C=O)2–’ by William J. Evans, David S. Lee, Joseph W. Ziller and Nikolas Kaltsoyannis. Journal of the American Chemical Society 128 (2006) 14176–14184.

    78. ‘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.

    77. ‘The effect of solvent of the modeling of the geometry and vibrations of UO2(H2O)52+’ by Jonas Häller and Nikolas Kaltsoyannis. Recent advances in Actinide Science (2006) RSC Publishing 261–263.

    76. ‘The performance of time‑dependent density functional theory in the simulation of the electronic spectra of molecular uranium complexes’ by Kieran I. M. Ingram and Nikolas Kaltsoyannis. Recent advances in Actinide Science (2006) RSC Publishing 258–260.

    75. ‘Zinc(II) η1– and η2-toluene complexes: structure and bonding in Zn(C6F5)2·toluene and Zn(perfluorobiphenyl)2·toluene’ by Antonio Guerrero, Eddie Martin, David L. Hughes, Nikolas Kaltsoyannis and Manfred Bochmann. Organometallics 25 (2006) 3311–3313.

    74. ‘Density functional theory investigation of the geometric and electronic structures of [(UO2)(OH)m(H2O)n]q (m+n = 5; q = 2–m)’ by Kieran I. M. Ingram, L. Jonas L. Häller and Nikolas Kaltsoyannis. Dalton Transactions (2006) 2403–2414.

    73. ‘An ab initio study of the electronic structure of BCl32+ and its decomposition pathways’ by Luke H. Thomas and Nikolas Kaltsoyannis. Physical Chemistry Chemical Physics 8 (2006) 1271–1281.

    72. ‘Bond‑forming reactions of dications with molecules: A computational and experimental study of the mechanisms for the formation of HCF2+ from CF32+ and H2’ by Natalie Lambert, Nikolas Kaltsoyannis, Stephen D. Price, Jan Žabka and Zdenek Herman. Journal of Physical Chemistry A 110 (2006) 2898–2905.

    71. Book chapter: ‘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) 1893–2012.

    2005

    70. ‘Time‑dependent DFT study of the electronic transition energies of RuO4 and OsO4’ by Giuseppina Menconi and Nikolas Kaltsoyannis. Chemical Physics Letters 415 (2005) 64–68.

    69. ‘Hole localisation in [AlO4]0 defects in silica materials’ by Judy To, Alexey A. Sokol, Samuel A. French, Nikolas Kaltsoyannis and C. Richard A. Catlow. Journal of Chemical Physics 122 (2005) 144704.

    68. ‘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.

    2004

    67. ‘Structure, reactivity, and density functional theory analysis of the six-electron reductant, [(C5Me5)2U]2(η-µ6:µ6-C6H6), synthesized via a new mode of (C5Me5)3M reactivity’ by William J. Evans, Stosh A. Kozimor, Joseph W. Ziller and Nikolas Kaltsoyannis. Journal of the American Chemical Society 126 (2004) 14533–14547.

    66. ‘Expanding metallaborane chemistry: an octahedral BH6 moiety supported through M-H-B bridges’ by Gemma Guilera, G. Sean McGrady, Jonathan W. Steed and Nikolas Kaltsoyannis. New Journal of Chemistry 28 (2004) 444–446.

    65. ‘The bond‑forming reactions of atomic dications with neutral molecules: formation of ArNH+ and ArN+ from collisions of Ar2+ with NH3’ by Natalie Lambert, Dominic Kearney, Nikolas Kaltsoyannis and Stephen D. Price. Journal of the American Chemical Society 126 (2004) 3658–3663.

    64. ‘Electronic structure of [U2(µ2-N2)(η5-C5Me5)2(η8-C8H4(SiPri3)2)2]’ by F. Geoffrey N. Cloke, Jennifer C. Green and Nikolas Kaltsoyannis. Organometallics 23 (2004) 832–835.

    63. ‘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.

    62. Book: ‘Principles and Applications of Density Functional Theory in Inorganic Chemistry II’ Structure and Bonding 113 (2004), volume editors Nikolas Kaltsoyannis and John E. McGrady, Springer, Berlin.

    61. Book: ‘Principles and Applications of Density Functional Theory in Inorganic Chemistry I’ Structure and Bonding 112 (2004), volume editors Nikolas Kaltsoyannis and John E. McGrady, Springer, Berlin.

    2003

    60. ‘Tricarbonylrhenium(I) halide complexes of 2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]-6-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]pyridine and 2-[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-duteryl]-6-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]pyridine: synthesis, NMR and DFT calculations.’ by Peter J. Heard, Paul A. King, Phunrawie Sroisuwan and Nikolas Kaltsoyannis. Polyhedron 22 (2003) 3371–3378.

    59. ‘The structural and electrochemical properties of new bis‑imido transition metal salen complexes’ by Majid Motavalli, A. Duro Oduwole, Bernadetta C. Parkin, Ramkrishna Ramnauth, Alice C. Sulliovan and Nikolas Kaltsoyannis. Journal of the Chemical Society, Dalton Transactions (2003) 3591–3598.

    58. ‘A bond‑forming reaction between CF22+ and H2O/D2O; a computational and experimental study’ by Natalie Lambert, Nikolas Kaltsoyannis and Stephen D. Price. Journal of Chemical Physics 119 (2003) 1421–1425.

    57 ‘Why is the F2 bond so weak? A bond energy decomposition analysis’ by Linnea E. Forslund and Nikolas Kaltsoyannis. New Journal of Chemistry 27 (2003) 1108–1114.

    56. Review article: ‘Recent developments in computational actinide chemistry’ by Nikolas Kaltsoyannis. Chemical Society Reviews 32 (2003) 9–16.

    55. Conference proceedings: ‘Quantum Inorganic Chemistry’ Faraday Discussions 124 (2003), volume editor Nikolas Kaltsoyannis.

    2002

    54. ‘Are YbCp*2 and NoCp*2 bent?’ by Nikolas Kaltsoyannis and Maria Rosa Russo. Journal of Nuclear Science and Technology Supplement 3 (2002) 393–399. First presented at the ‘Actinides 2001’ conference in Hayama, Japan.

    53. ‘The molecular structures of two metal tetrakis(tetrahydroborates), Zr(BH4)4 and U(BH4)4; equilibrium conformations and barriers to internal rotation of the triply bridging BH4 groups’ by Arne Haaland, Dmitry J. Shokorov, Andrey V. Tutukin, Hans Vidar Volden, Ole Swang, G. Sean McGrady, Nikolas Kaltsoyannis, Anthony J. Downs, Christina V. Tang and John F. C. Turner. Inorganic Chemistry 41 (2002) 6646–6655.

    52 ‘Are lanthanide alkoxides linear owing to electrostatic repulsion?’ by Maria Rosa Russo, Nikolas Kaltsoyannis and Andrea Sella. Chemical Communications (2002) 2458–2459.

    51. ‘On the structure and coordination of the oxygen‑donating species in Ti­MCM-41/THBP oxidation catalysts; a density functional theory and EXAFS study’ by Carolyn M. Barker, David Gleeson, Nikolas Kaltsoyannis, C. Richard A. Catlow, Gopinathan Sankar and John Meurig Thomas. Physical Chemistry Chemical Physics 4 (2002) 1228–1240.

    50. ‘On the inverse trans influence. Density functional studies of [MOX5]n– (M = Pa, n = 2; M = U, n = 1; M = Np, n = 0; X = F, Cl or Br)’ by Emma O’Grady and Nikolas Kaltsoyannis. Journal of the Chemical Society, Dalton Transactions (2002) 1233–1239.

    49. ‘Time‑dependent density functional theory studies of the electronic absorption spectra of N,N’‑disubstituted 2,3‑dialkynyl‑1,4‑diazabuta‑1,3‑dienes’ by Linnea E. Forslund, Rüdiger Faust and Nikolas Kaltsoyannis. Journal of the Chemical Society, Perkin Transactions 2 (2002) 494–501.

    48. ‘Ab initio investigations of the potential energy surfaces of the XO + HO2 reaction (X = chlorine or bromine)’ by Nikolas Kaltsoyannis and David M. Rowley. Physical Chemistry Chemical Physics 4 (2002) 419–427.

    2001

    47. ‘Back bonding without σ-bonding: a unique π-complex of dinitrogen with uranium’ by Paul Roussel, William B. Errington, Nikolas Kaltsoyannis and Peter Scott. Journal of Organometallic Chemistry 635 (2001) 69–74.

    46. ‘The three-dimensional structure of the titanium-centred active site during steady state catalytic epoxidation of alkenes’ by Gopinathan Sankar, John Meurig Thomas, C. Richard A Catlow, Carolyn M. Barker, David Gleesonand Nikolas Kaltsoyannis. Journal of Physical Chemistry B 105 (2001) 9028–9030.

    45. ‘Computational investigation of the geometric structures of [(CN)5PtTl(CN)n]n– (n = 0, 1, 2 or 3)’ by Maria Rosa Russo and Nikolas Kaltsoyannis. Inorganica Chimica Acta 312 (2001) 221–225.

    44. ‘Surface grafting as a route to modifying the gas‑sensitive resistor properties of semiconductor oxides: studies of Ru‑grated SnO2’ by Ljubov J. Morris, David E. Williams, Nikolas Kaltsoyannis and Derek A. Tocher. Physical Chemistry Chemical Physics 3 (2001) 132–145.

    2000

    43. ‘Computational study of analogs of the uranyl ion containing the –N=U=N– unit; density functional theory calculations on UO22+, UON+, UN2, UO(NPH3)3+, U(NPH3)24+, [UCl4{NPR3}2] (R = H or Me) and [UOCl4{NP(C6H5)3}]–’ by Nikolas Kaltsoyannis. Inorganic Chemistry 39 (2000) 6009–6017.

    42. ‘Probing the nature of acetylene bound to the active site of a NiNa-zeolite Y catalyst by in situ neutron scattering’ by John F. C. Turner, Chris J. Benmore, Carolyn M. Barker, Nikolas Kaltsoyannis, John Meurig Thomas, William I. F. David and C. Richard A. Catlow. Journal of Physical Chemistry B 104 (2000) 7570–7573.

    1999

    41. ‘Computational study of the geometric and electronic structures of MN2 (M = Mo or U)’ by Katherine L. Brown and Nikolas Kaltsoyannis. Journal of the Chemical Society, Dalton Transactions (1999) 4425–4430.

    40. ‘Ab initio study of the ozone dication’ by Philip Champkin, Nikolas Kaltsoyannis and Stephen D. Price. Journal of Electron Spectrospcopy and Related Phenomena 105 (1999) 21–28.

    39. ‘Computational studies of the geometric and electronic structures of BF3+, AlF3+, CF32+ and SiF32+’ by Nikolas Kaltsoyannis and Stephen D. Price. Chemical Physics Letters 313 (1999) 679–684.

    38. ‘Electron transfer and neutral loss reactions in collisions of CF32+ with Argon’ by Nurun Tafadar, Nikolas Kaltsoyannis and Stephen D. Price. International Journal of Mass Spectrometry and Ion Processes 192 (1999) 205–214.

    37. ‘Linking metal centres with diimido ligands: synthesis, electronic and molecular structure and electrochemistry of organometallic ditungsten complexes [{WCl2(Ph2PMe)2(CO)}2(N‑X‑N)] (X = π‑conjugated organic)’ by Graeme Hogarth, David G. Humphrey, Nikolas Kaltsoyannis, Woosung Kim, Mo‑yin (Venus) Lee, Ruth L. Mallors, Timothy Norman and Simon P. Redmond. Journal of the Chemical Society, Dalton Transactions (1999) 2705–2723.

    36. ‘Theoretical study of the geometric and electronic structures of pseudo‑octahedral d0 imido compounds of titanium: the trans Influence in mer-[Ti(NR)Cl2(NH3)3] (R = But, C6H5 or C6H4NO2-4)’ by Nikolas Kaltsoyannis and Philip Mountford. Journal of the Chemical Society, Dalton Transactions (1999) 781–789.

    35. Textbook: The f elements by Nikolas Kaltsoyannis and Peter Scott. Oxford University Press (1999). Commissioned contribution in the ‘Chemistry Primer’ series.

    1998

    34. ‘Electronic structure of f1 actinide complexes. Part 3. Quasi‑relativistic density functional calculations of the optical transition energies of PaX62- (X= F, Cl, Br, I)’ by Nikolas Kaltsoyannis. Journal of Alloys and Compounds 271–273 (1998) 859–862. First presented at the ‘Actinides 1997’ conference in Baden‑Baden, Germany.

    33. ‘Synthesis, NMR studies, and molecular orbital calculations on cyclohexadienyl derivatives of (η6‑arene)tris(pyrazolyl)ruthenium(II) compounds’ by Sameer Bhambri, Andrea Bishop, Nikolas Kaltsoyannis and Derek A. Tocher. Journal of the Chemical Society, Dalton Transactions (1998) 3379–3390.

    32. ‘Evidence for actinide metal to ligand π backbonding. Density functional investigations of the electronic structure of [{(NH2)3(NH3)U}2(µ2‑η2:η2‑N2)]’ by Nikolas Kaltsoyannis and Peter Scott. Chemical Communications (1998) 1665–1666.

    31. ‘Theoretical investigation of the electron transfer reactions of SiF32+ with the rare gases Neon, Argon, Krypton and Xenon’ by Philip H. Champkin, Nikolas Kaltsoyannis and Stephen D. Price. International Journal of Mass Spectrometry and Ion Processes 172 (1998) 57–69.

    30. ‘Theoretical study of the geometric and electronic structures and spectra of trans‑ME2(PH3)4 (M= Mo, W; E= S, Se, Te)’ by Woo-sung Kim and Nikolas Kaltsoyannis. Inorganic Chemistry 37 (1998) 674–678.

    1997

    29. ‘Computational study of the electronic and geometric structures of the dihalogenodimethylselenium compounds, Me2SeX2 (X = F, Cl, Br, I or At)’ by Nikolas Kaltsoyannis. Journal of the Chemical Society, Dalton Transactions (1997) 4759–4764.

    28. ‘Theoretical study of the effects of spin‑orbit coupling on the valence photoelectron spectrum of HfCl4’ by Nikolas Kaltsoyannis. Chemical Physics Letters 274 (1997) 405–409.

    27. ‘Electronic structure of f1 lanthanide and actinide complexes, part 2. Non-relativistic and relativistic calculations of the ground state electronic structures and optical transition energies of [Ce(η5-C5H5)3], [Th(η5-C5H5)3] and [Pa(η8‑C8H8)2]’ by Nikolas Kaltsoyannis and Bruce E. Bursten. Journal of Organometallic Chemistry 528 (1997) 19–33.

    26. ‘Investigation of the bonding in titanium methyl trichloride by variable‑energy photoelectron spectroscopy and density functional calculations’ by Christian N. Field, Jennifer C. Green, Nikolas Kaltsoyannis, G. Sean McGrady, Aidan N. Moody, Michele Siggel and Monica di Simone. Journal of the Chemical Society, Dalton Transactions (1997) 213–219.

    25. ‘Laser photofragmentation and collison induced reactions of SiF22+ and SiF32+’ by Yin-Yu Lee, Stephen R. Leone, Philip Champkin, Nikolas Kaltsoyannis and Stephen D. Price. Journal of Chemical Physics 106 (1997) 7981–7994.

    24. Review article: ‘Relativistic effects in inorganic and organometallic chemistry’ by Nikolas Kaltsoyannis. Journal of the Chemical Society, Dalton Transactions (1997) 1–11.

    1996

    23. ‘The oxidation state of Ce in the sandwich molecule cerocene’ by N. M. Edelstein, P. G. Allen, J. J. Bucher, D. K. Shuh, C. D. Sofield, A. Sella, M. Russo, N. Kaltsoyannis and G. Maunder. Journal of the American Chemical Society 118 (1996) 13115–13116.

    22. ‘Covalency in metal complexes of 1,4-diazabutadiene. A density functional investigation of the electronic structures of Li(NHCHCHNH)2, Ga(NHCHCHNH)2, Co(NHCHCHNH)2 and [(NH3)(NH2)3Th(NHCHCHNH)]’ by Nikolas Kaltsoyannis. Journal of the Chemical Society, Dalton Transactions (1996) 1583–1589.

    21. ‘Application of synchrotron radiation techniques to chemical issues in the environmental sciences’ by Patrick G. Allen, Jerome J. Bucher, Melissa A. Denecke, Norman M. Edelstein, Nikolas Kaltsoyannis, Heino Nitsche, Tobias Reich and David K. Shuh. In Synchrotron Radiation Techniques in Industrial, Chemical and Materials Science, D’Amico et al. (eds), Plenum Press, New York (1996) 169–185.

    1995

    20. ‘A theoretical investigation of the electronic structures of the mixed‑ring sandwich molecules [M(η‑C7H7)(η‑C5H5)] (M = Ti, V, Nb and Ta)’ by Nikolas Kaltsoyannis. Journal of the Chemical Society, Dalton Transactions (1995) 3727–3730.

    19. ‘Multinuclear NMR, Raman, EXAFS, and X-ray diffraction studies of uranyl carbonate complexes in near-neutral aqueous solution. X-ray structure of [C(NH2)3]6[(UO2)3(CO3)6]6.5H2O’ by P. G. Allen, J. J. Bucher, D. L. Clark, N. M. Edelstein, S. A. Ekberg, J. W. Gohdes, E. A. Hudson, N. Kaltsoyannis, W. W. Lukens, M. P. Neu, P. D. Palmer, T. Reich, D. K. Shuh, C. D. Tait and B. D. Zwick. Inorganic Chemistry 34 (1995) 4797–4807.

    18. ‘Electronic structure of f1 actinide complexes, part 1. Non-relativistic and relativistic calculations of the optical transition energies of AnX6q– complexes’ by Nikolas Kaltsoyannis and Bruce E. Bursten. Inorganic Chemistry 34 (1995) 2735–2744.

    17. ‘A photoelectron spectroscopic investigation of isomeric methyl (isocyanide), η2-iminoacyl and η3-azaallyl complexes of molybdenum and tungsten’ by P. James Daff and Nikolas Kaltsoyannis. Journal of the Chemical Society, Dalton Transactions (1995) 1925–1932.

    16. ‘Electronic and structural investigations of technetium compounds by X-ray absorption spectroscopy’ by Ilham Almahamid, Jeffrey C. Bryan, Jerome J. Bucher, Anthony K. Burrell, Norman M. Edelstein, Eric A. Hudson, Nikolas Kaltsoyannis, Wayne W. Lukens, Heino Nitsche, Tobias Reich and David K. Shuh. Inorganic Chemistry 34 (1995) 19183–198.

    15. ‘A XANES and EXAFS investigation of the speciation of selenite following bacterial metabolization’ by B. B. Buchanan, J. J. Bucher, D. E. Carlson, N. M. Edelstein, E. A. Hudson, N. Kaltsoyannis, T. Leighton, W. Lukens, H. Nitsche, T. Reich, K. Roberts, D. K. Shuh. P. Torretto, J. Woicik, W-S. Yang, A. Yee and B. C. Yee. Inorganic Chemistry 34 (1995) 1617–1619.

    1994

    14. ‘Environmental applications of xanes – speciation of Tc in cement after chemical treatment and Se after bacterial uptake’ by D. K Shuh, N. Kaltsoyannis, J. J Bucher, N. M. Edelstein, S. B. Clark, H. Nitsche, I. Almahamid, P. Torretto, W. W. Lukens, K. Roberts, B. C. Yee, D. E. Carlson, A. Yee, B. B. Buchanan, T. Leighton, W. S. Yang and J. C. Bryan. Materials Research Society Symposium Proceedings 344 (1994) 323–328.

    13. ‘Molecular and electronic structures of bis[1,4-bis(trimethylsilyl)cyclooctatetraene] sandwich complexes of titanium and zirconium’ by F. Geoffrey N. Cloke, Jennifer C. Green, Peter B. Hitchcock, Stephen C. P. Joseph, Philip Mountford, Nikolas Kaltsoyannis and Andrew McCamley. Journal of the Chemical Society, Dalton Transactions (1994) 2867–2874.

    12. ‘Variable photon energy photoelectron spectroscopic, discrete variational and multiple scattering Xa investigations of the electronic structure of TiCl4’ by Bruce E. Bursten, Jennifer C. Green, Nikolas Kaltsoyannis, Michael MacDonald, Kong H. Sze and John Tse. Inorganic Chemistry 33 (1994) 5086–5093.

    11. ‘A theoretical investigation of the bonding of early transition metals to tellurium’ by Nikolas Kaltsoyannis. Journal of the Chemical Society, Dalton Transactions (1994) 1391–1400.

    10. ‘Theoretical investigation of the effects of spin-orbit coupling on the photoelectron spectrum of OsO4’ by Bruce E. Bursten, Jennifer C. Green and Nikolas Kaltsoyannis. Inorganic Chemistry 33 (1994) 2315–2316.

    9. ‘The nature of the cycloheptatrienyl-transition metal bond. A study of electron distribution in the mixed-ring sandwich molecules [Ti(η-C7H7)(η-C5H5)], [Nb(η-C7H7)(η-C5H5)], [Ta(η-C7H7)(η-C5H4Me)] and [Mo(η‑C7H7)(η‑C5H5)] by photoelectron spectroscopy with variable photon energy’ by Jennifer C. Green, Nikolas Kaltsoyannis, Kong Hung Sze and Michael MacDonald. Journal of the American Chemical Society 116 (1994) 1994–2004.

    1993

    8. ‘Synthesis and characterisation of permethylindenyl complexes of cobalt and chromium: crystal structures of [(η5‑C9Me7)2Cr], [(η5-C9Me7)2Co][PF6] and [(η5-C9Me7)2Cr][PF6]’ by Dermot O’Hare, Vincent J. Murphy and Nikolas Kaltsoyannis. Journal of the Chemical Society, Dalton Transactions (1993) 383–392.

    1992

    7. ‘The electronic structure of metal chalcogen cubane clusters: photoelectron spectroscopic and theoretical studies of [(η5-C5H5)TiS]4, [(η5-C5H5)VS]4, [(η5-C5H5)CrO]4, [(η5-C5H4Me)CrO]4, [(η5-C5H4Me)CrS]4, [(η5‑C5H4Me)CrSe]4, [(η5-C5H4iPr)MoS]4 and [(η5-C5H4iPr)MoSe]4’ by Catherine E. Davies, Jennifer C. Green, Nikolas Kaltsoyannis, Michael A. MacDonald, Jinqui Qin, Thomas B. Rauchfuss, Catherine M. Redfern, Graham H. Stringer and Mark G. Woolhouse. Inorganic Chemistry 31 (1992) 3779–3791.

    6. ‘Synthesis, electronic and molecular structures of (η-cycloheptatrienyl)(η-cyclopentadienyl) derivatives of vanadium, niobium and tantalum; a photoelectron spectroscopic, electrochemical and X-ray crystallographic study’ by Jennifer C. Green, Malcolm L.H. Green, Nikolas Kaltsoyannis, Philip Mountford, Peter Scott and Stephen J. Simpson. Organometallics 11 (1992) 3353–3361.

    5. ‘Variable photon energy photoelectron spectroscopy of OsO4, and pseudopotential calculations of the valence ionization energies of OsO4 and RuO4’ by Jennifer C. Green, Martin F. Guest, Ian H. Hillier, Stephen A. Jarret‑Sprague, Nikolas Kaltsoyannis, Michael A. MacDonald and Kong H. Sze. Inorganic Chemistry 31 (1992) 1588–1594.

    4. ‘Electron localization in the bis-arene complexes [(η6-C6H6)2Cr] and [(η6-C6H5Me)2Mo]: an investigation by photoelectron spectroscopy with variable photon energy’ by John G. Brennan, Glyn Cooper, Jennifer C. Green, Nikolas Kaltsoyannis, Martin P. Payne, Catherine M. Redfern, Kong Hung Sze and Michael A. MacDonald. Chemical Physics 164 (1992) 271–281.

    3. ‘Synthesis and electronic structure of permethylindenyl complexes of iron and cobalt’ by Dermot O’Hare, Jennifer C. Green, Todd Marder, Ashok K. Kakkar, Nikolas Kaltsoyannis, Alexander Kuhn, Mohammed Kurmoo, Rhian Lewis, Christian Mehnert, Peter Scott and Stuart Pugh. Organometallics 11 (1992) 48–55.

    1991

    2. ‘The electronic structure of trifluorophosphine studied by photoelectron spectroscopy with variable photon energy’ by Jennifer C. Green, Nikolas Kaltsoyannis, Kong Hung Sze and Michael A. MacDonald. Journal of the Chemical Society, Dalton Transactions (1991) 2371–2375.

    1990

    1. ‘An investigation of the electronic structure of osmium tetroxide by photoelectron spectroscopy with variable photon energy’ by Jennifer C. Green, Nicholas Kaltsoyannis, Kong Hung Sze and Michael A. MacDonald. Chemical Physics Letters 175 (1990) 359–363.