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Dalton Transactions (Cambridge, England : 2003)|March 8, 2024
Computational study of the interactions of tetravalent actinides (An = Th-Pu) with the α-Fe13 Keggin clusterRyan L Dempsey, Nikolas KaltsoyannisThe Journal of Physical Chemistry. C, Nanomaterials and Interfaces|July 22, 2022
DFT + U Study of Uranium Dioxide and Plutonium Dioxide with Occupation Matrix ControlJia-Li Chen, Nikolas KaltsoyannisChemistry (Weinheim an Der Bergstrasse, Germany)|December 2, 2017
High Spin Ground States in Matryoshka Actinide Nanoclusters: A Computational StudyHan-Shi Hu, Nikolas KaltsoyannisDalton Transactions (Cambridge, England : 2003)|March 17, 2026
The interaction of Pu(IV) with the hematite (001) terminations: a periodic boundary condition DFT studyRyan L Dempsey, Nikolas KaltsoyannisPhysical Chemistry Chemical Physics : PCCP|March 20, 2008
Quantum chemical calculations on a selection of iodine-containing species (IO, OIO, INO3, (IO)2, I2O3, I2O4 and I2O5) of importance in the atmosphereNikolas Kaltsoyannis, John M C PlaneDalton Transactions (Cambridge, England : 2003)|June 5, 2015
The importance of second shell effects in the simulation of hydrated Sr²⁺ hydroxide complexesEszter Makkos, Andrew Kerridge, Nikolas KaltsoyannisThe Journal of Physical Chemistry. A|March 5, 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)Andrew Kerridge, Rosemary Coates, Nikolas KaltsoyannisDalton Transactions (Cambridge, England : 2003)|July 31, 2013
Do QTAIM metrics correlate with the strength of heavy element-ligand bonds?Abigail R E Mountain, Nikolas KaltsoyannisDalton Transactions (Cambridge, England : 2003)|December 20, 2016
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 analysisKieran T P O'Brien, Nikolas KaltsoyannisInorganic Chemistry|January 27, 2026
Computational Studies of Functionalized [Pn7] (Pn = P, As) Clusters for the Catalyzed Hydroboration of Pyridine; Exploration of the Treatment of EntropyDaniel Galano, Meera Mehta, Nikolas KaltsoyannisPageof 15