Items where Author is "Kaltsoyannis, Nikolas"

Journal Article

Kaltsoyannis, Nikolas and Kerridge, Andrew (2024) Understanding covalency in molecular f-block compounds from the synergy of spectroscopy and quantum chemistry. Nature Reviews Chemistry, 8 (9). pp. 701-712. ISSN 2397-3358

Neilson, William D and Steele, Helen and Kaltsoyannis, Nikolas and Murphy, Samuel T (2022) Accommodation of helium in PuO. Physical Chemistry Chemical Physics, 24. pp. 2845-8250. ISSN 1463-9076

Su, Jing and Batista, Enrqiue R. and Boland, Kevin S. and Bone, Sharon E. and Bradley, Joseph A. and Cary, Samantha K. and Clark, David L. and Conradson, Steven D. and Ditter, Alex S. and Kaltsoyannis, Nikolas and Keith, Jason M. and Kerridge, Andrew and Kozimor, Stosh A. and Loble, Matthias W. and Martin, Richard L. and Minasian, Stefan G. and Mocko, Veronika and La Pierre, Henry S. and Seidler, Gerald T. and Shuh, David K. and Wilkerson, Marianne P. and Wolfsberg, Laura E. and Yang, Ping (2018) Energy-Degeneracy-Driven Covalency in Actinide Bonding. Journal of the American Chemical Society, 140. pp. 17977-17984. ISSN 0002-7863

Wellington, Joseph P. W. and Tegner, Bengt and Collard, Jonathan and Kerridge, Andrew and Kaltsoyannis, Nikolas (2018) Oxygen Vacancy Formation and Water Adsorption on Reduced AnO2 {111}, {110} and {100} Surfaces (An = U, Pu); A Computational Study. The Journal of Physical Chemistry C, 122 (13). pp. 7149-7165. ISSN 1932-7447

Tegner, Bengt and Molinari, Marco and Kerridge, Andrew and Parker, SC and Kaltsoyannis, Nikolas (2017) Water Adsorption on AnO 2 {111}, {110} and {100} Surfaces (An = U, Pu); A DFT+U Study. The Journal of Physical Chemistry C, 121 (3). pp. 1675-1682. ISSN 1932-7447

Wellington, Joseph P. W. and Kerridge, Andrew and Austin, Jonathan and Kaltsoyannis, Nikolas (2016) 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. Journal of Nuclear Materials, 482. pp. 124-134. ISSN 0022-3115

Makkos, Eszter and Kerridge, Andrew and Austin, Jonathan and Kaltsoyannis, Nikolas (2016) Ionic adsorption on the brucite (0001) surface : a periodic electrostatic embedded cluster method study. Journal of Chemical Physics, 145: 204708. ISSN 0021-9606

Wellington, Joseph P. W. and Kerridge, Andrew and Kaltsoyannis, Nikolas (2016) 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. Polyhedron, 116. pp. 57-63. ISSN 0277-5387

Makkos, Eszter and Kerridge, Andrew and Kaltsoyannis, Nikolas (2015) The importance of second shell effects in the simulation of hydrated Sr2+ hydroxide complexes. Dalton Transactions, 44 (25). pp. 11572-11581. ISSN 1477-9226

Kerridge, Andrew and Kaltsoyannis, Nikolas (2011) The coordination of Sr2+ by hydroxide : a density functional theoretical study. Dalton Transactions, 40 (42). pp. 11258-11266. ISSN 1477-9226

Kerridge, Andrew and Kaltsoyannis, Nikolas (2011) Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution. Chemistry - A European Journal, 17 (18). pp. 5060-5067. ISSN 0947-6539

Kerridge, Andrew and Kaltsoyannis, Nikolas (2010) All-electron CASPT2 study of Ce(eta(8)-C8H6)(2). Comptes Rendus Chimie, 13 (6-7). pp. 853-859. ISSN 1631-0748

Kaltsoyannis, Nikolas and Coates, Rosemary and Kerridge, Andrew (2009) Multiconfigurational studies of organometallic cerium compounds. Abstracts of Papers of the American Chemical Society, 238. ISSN 0065-7727

Coates, Rosemary and Coreno, Marcello and DeSimone, Monica and Green, Jennifer C. and Kaltsoyannis, Nikolas and Kerridge, Andrew and Narband, Naima and Sella, Andrea (2009) A mystery solved? : photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3+. Dalton Transactions, 2009 (30). pp. 5943-5953. ISSN 1477-9226

Kerridge, Andrew and Kaltsoyannis, Nikolas (2009) Are the ground states of the later actinocenes multiconfigurational? : all-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)(2) (An = Th, U, Pu, Cm). Journal of Physical Chemistry A, 113 (30). pp. 8737-8745. ISSN 1089-5639

Kerridge, Andrew and Coates, Rosemary and Kaltsoyannis, Nikolas (2009) Is cerocene Really a Ce(III) compound? : all-electron spin-orbit coupled CASPT2 calculations on M(eta(8)-C8H8)(2) (M = Th, Pa, Ce). Journal of Physical Chemistry A, 113 (12). pp. 2896-2905. ISSN 1089-5639

Contribution in Book/Report/Proceedings

Kozimor, Stosh A. and Bone, Sharon E. and Cary, Samantha K. and Clark, David L. and Ditter, Alex S. and Cross, Justin N. and Löble, Matthias W. and Kerridge, Andrew and Kaltsoyannis, Nikolas and Minasian, Stefan G. and Mocko, Veronika and La Pierre, Henry S. and Olson, Angela C. and Scott, Brian L. and E Steiber, S. Chantal and Stein, Benjamin W. and Su, Jing and Shuh, David K. and Wilkerson, Marianne P. and Yang, Ping (2018) Evaluating covalency for plutonium and the other F-elements. In: Plutonium Futures: The Science 2018 :. American Nuclear Society, USA, pp. 322-325. ISBN 9780894487477

Kaltsoyannis, Nikolas and Kerridge, Andrew (2014) Chemical bonding of lanthanides and actinides. In: The chemical bond : chemical bonding across the periodic table. Wiley, Weinheim, Germany, pp. 337-356. ISBN 9783527333158