Publications by authors named "Nikolas Kaltsoyannis"

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Toward an f‑Band Theory for the Actinides: DFT Studies of Small Molecule Adsorption on Np- and Am-Substituted PuO Surfaces.
Jia-Li Chen, Nikolas Kaltsoyannis

ACS Omega· December 2025

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SmI-Catalyzed Coupling of Alkyl Housane Ketones and Alkenes in an Approach to Norbornanes.
Debayan Roy, Jack I Mansell, Giorgia Barison, Song Yu, Rocco Katavic, Nikolas Kaltsoyannis

Angew Chem Int Ed Engl· September 2025

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The interaction of Pu(IV) with low index ferrihydrite surfaces: a periodic boundary condition DFT study.
Ryan L Dempsey, Nikolas Kaltsoyannis

Environ Sci Process Impacts· August 2025

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Catalytic Nitrous Oxide Degradation with Group 15 Clusters.
Bono van IJzendoorn, Reece Lister-Roberts, Nikolas Kaltsoyannis, Meera Mehta

J Am Chem Soc· August 2025

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Valence-delocalized trithorium nanocluster superatoms with open-shell exalted diamagnetism.
John A Seed, Xinglan Deng, Josef Tomeček, Adam Brookfield, David Collison, Nikolas Kaltsoyannis

Nat Chem· July 2025

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Computational Investigations of Metal-Metal Bonding in Molecular Thorium Compounds and Ce and Group IV Analogues.
Josef Tomeček, Stephen T Liddle, Nikolas Kaltsoyannis

Inorg Chem· July 2025

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Role of Valency and Defects in the Incorporation of Uranium into the Goethite [010] Surface: An Embedded Cluster Density Functional Theory Study.
Corinne H Hatton, Angeliki Christodoulidou, Louise S Natrajan, Nikolas Kaltsoyannis

ACS Omega· May 2025

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Metal-Metal Bonding in Tri-Actinide Clusters: A DFT Study of [AnCl] (z=1-6) and [AnClCp] (z=-2-+3; An=Ac, Th, Pa, U, Np, Pu).
Josef Tomeček, Stephen T Liddle, Nikolas Kaltsoyannis

Chemphyschem· February 2025

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Computational Study of SmI-Catalyzed Intermolecular Couplings of Cyclopropyl Ketones: Links between the Structure and Reactivity.
Song Yu, Ciro Romano, David J Procter, Nikolas Kaltsoyannis

J Org Chem· November 2024

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Understanding covalency in molecular f-block compounds from the synergy of spectroscopy and quantum chemistry.
Nikolas Kaltsoyannis, Andrew Kerridge

Nat Rev Chem· September 2024

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Alkyl Cyclopropyl Ketones in Catalytic Formal [3 + 2] Cycloadditions: The Role of SmI Catalyst Stabilization.
Jack I Mansell, Song Yu, Muze Li, Emma Pye, Chaofan Yin, Nikolas Kaltsoyannis

J Am Chem Soc· May 2024

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N-Heterocyclic Carbene to Actinide d-Based π-bonding Correlates with Observed Metal-Carbene Bond Length Shortening Versus Lanthanide Congeners.
Conrad A P Goodwin, Ralph W Adams, Andrew J Gaunt, Susan K Hanson, Michael T Janicke, Nikolas Kaltsoyannis

J Am Chem Soc· April 2024

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Computational study of the interactions of tetravalent actinides (An = Th-Pu) with the α-Fe Keggin cluster.
Ryan L Dempsey, Nikolas Kaltsoyannis

Dalton Trans· March 2024

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A robust Zintl cluster for the catalytic reduction of pyridines, imines and nitriles.
Bono van IJzendoorn, Jessica B M Whittingham, George F S Whitehead, Nikolas Kaltsoyannis, Meera Mehta

Dalton Trans· October 2023

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Actinide-Actinide Bonding: Electron Delocalisation and σ-Aromaticity in the Tri-Thorium Cluster [{Th(η -C H )(μ-Cl) } K ].
Josef Tomeček, Stephen T Liddle, Nikolas Kaltsoyannis

Chemphyschem· September 2023

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DFT + Simulation of the X-ray Absorption Near-Edge Structure of Bulk UO and PuO.
Jia-Li Chen, Peter Blaha, Nikolas Kaltsoyannis

J Phys Chem C Nanomater Interfaces· September 2023

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A catalytic alkene insertion approach to bicyclo[2.1.1]hexane bioisosteres.
Soumitra Agasti, Frédéric Beltran, Emma Pye, Nikolas Kaltsoyannis, Giacomo E M Crisenza

Nat Chem· April 2023

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Enhancing Hydrogen Evolution Reaction via Synergistic Interaction between the [MoS] Cluster Co-Catalyst and WSe Photocathode.
Fanxing Xi, Farabi Bozheyev, Xiaoyu Han, Marin Rusu, Jörg Rappich, Nikolas Kaltsoyannis

ACS Appl Mater Interfaces· November 2022

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Covalent bond shortening and distortion induced by pressurization of thorium, uranium, and neptunium tetrakis aryloxides.
Jacob J Shephard, Victoria E J Berryman, Tatsumi Ochiai, Olaf Walter, Amy N Price, Nikolas Kaltsoyannis

Nat Commun· October 2022

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Diastereoselective Radical 1,4-Ester Migration: Radical Cyclizations of Acyclic Esters with SmI.
Charlotte Morrill, Áron Péter, Ilma Amalina, Emma Pye, Giacomo E M Crisenza, Nikolas Kaltsoyannis

J Am Chem Soc· August 2022

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Contrasting behaviour under pressure reveals the reasons for pyramidalization in tris(amido)uranium(III) and tris(arylthiolate) uranium(III) molecules.
Amy N Price, Victoria Berryman, Tatsumi Ochiai, Jacob J Shephard, Simon Parsons, Nikolas Kaltsoyannis

Nat Commun· July 2022

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DFT + Study of Uranium Dioxide and Plutonium Dioxide with Occupation Matrix Control.
Jia-Li Chen, Nikolas Kaltsoyannis

J Phys Chem C Nanomater Interfaces· July 2022

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Uranium-nitride chemistry: uranium-uranium electronic communication mediated by nitride bridges.
David M King, Benjamin E Atkinson, Lucile Chatelain, Matthew Gregson, John A Seed, Nikolas Kaltsoyannis

Dalton Trans· June 2022

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Covalency in AnCl (An = Th-No).
Sophie Cooper, Nikolas Kaltsoyannis

Dalton Trans· April 2022

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Reply to: [{Th(CH)Cl}] is stable but not aromatic.
Josef T Boronski, John A Seed, David Hunger, Adam W Woodward, Joris van Slageren, Nikolas Kaltsoyannis

Nature· March 2022

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