| A stable two-coordinate acyclic silylene AV Protchenko, KH Birjkumar, D Dange, AD Schwarz, D Vidovic, C Jones, ... Journal of the American Chemical Society 134 (15), 6500-6503, 2012 | 430 | 2012 |
| Does covalency increase or decrease across the actinide series? Implications for minor actinide partitioning N Kaltsoyannis Inorganic chemistry 52 (7), 3407-3413, 2013 | 347 | 2013 |
| DFT computation of relative spin-state energetics of transition metal compounds N Kaltsoyannis, JE McGrady, JN Harvey Principles and applications of density functional theory in inorganic …, 2004 | 277 | 2004 |
| The performance of hybrid density functionals in solid state chemistry N Kaltsoyannis, JE McGrady, F Corà, M Alfredsson, G Mallia, ... Principles and Applications of Density Functional Theory in Inorganic …, 2004 | 261 | 2004 |
| 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 … PG Allen, JJ Bucher, DL Clark, NM Edelstein, SA Ekberg, JW Gohdes, ... Inorganic chemistry 34 (19), 4797-4807, 1995 | 261 | 1995 |
| Small molecule activation by uranium tris (aryloxides): experimental and computational studies of binding of N2, coupling of CO, and deoxygenation insertion of CO2 under … SM Mansell, N Kaltsoyannis, PL Arnold Journal of the American Chemical Society 133 (23), 9036-9051, 2011 | 253 | 2011 |
| Recent developments in computational actinide chemistry N Kaltsoyannis Chemical Society Reviews 32 (1), 9-16, 2003 | 249 | 2003 |
| Structure, reactivity, and density functional theory analysis of the six-electron reductant,[(C5Me5) 2U] 2 (μ-η6: η6-C6H6), synthesized via a new mode of (C5Me5) 3M reactivity WJ Evans, SA Kozimor, JW Ziller, N Kaltsoyannis Journal of the American Chemical Society 126 (44), 14533-14547, 2004 | 228 | 2004 |
| Experimental and Theoretical Comparison of Actinide and Lanthanide Bonding in M[N(EPR2)2]3 Complexes (M = U, Pu, La, Ce; E = S, Se, Te; R = Ph, iPr, H) AJ Gaunt, SD Reilly, AE Enriquez, BL Scott, JA Ibers, P Sekar, KIM Ingram, ... Inorganic chemistry 47 (1), 29-41, 2008 | 214 | 2008 |
| Theoretical study of the exchange coupling in large polynuclear transition metal complexes using DFT methods N Kaltsoyannis, JE McGrady, E Ruiz Principles and Applications of Density Functional Theory in Inorganic …, 2004 | 201 | 2004 |
| The f elements N Kaltsoyannis, P Scott (No Title), 1999 | 201 | 1999 |
| Relativistic effects in inorganic and organometallic chemistry N Kaltsoyannis Journal of the Chemical Society, Dalton Transactions, 1-12, 1997 | 185 | 1997 |
| Does covalency really increase across the 5f series? A comparison of molecular orbital, natural population, spin and electron density analyses of AnCp 3 (An= Th–Cm; Cp= η 5-C 5 … I Kirker, N Kaltsoyannis Dalton Transactions 40 (1), 124-131, 2011 | 179 | 2011 |
| Agostic interactions from a computational perspective: One name, many interpretations N Kaltsoyannis, JE McGrady, E Clot, O Eisenstein Principles and Applications of Density Functional Theory in Inorganic …, 2004 | 167 | 2004 |
| Uncovering f-element bonding differences and electronic structure in a series of 1: 3 and 1: 4 complexes with a diselenophosphinate ligand MB Jones, AJ Gaunt, JC Gordon, N Kaltsoyannis, MP Neu, BL Scott Chemical Science 4 (3), 1189-1203, 2013 | 164 | 2013 |
| Covalency in AnCp4 (An= Th–Cm): A comparison of molecular orbital, natural population and atoms-in-molecules analyses MJ Tassell, N Kaltsoyannis Dalton Transactions 39 (29), 6719-6725, 2010 | 159 | 2010 |
| Covalency in CeIV and UIV Halide and N‐Heterocyclic Carbene Bonds PL Arnold, ZR Turner, N Kaltsoyannis, P Pelekanaki, RM Bellabarba, ... Chemistry–A European Journal 16 (31), 9623-9629, 2010 | 155 | 2010 |
| A Generic One‐Pot Route to Acyclic Two‐Coordinate Silylenes from Silicon (IV) Precursors: Synthesis and Structural Characterization of a Silylsilylene AV Protchenko, AD Schwarz, MP Blake, C Jones, N Kaltsoyannis, ... Angewandte Chemie International Edition 2 (52), 568-571, 2012 | 152 | 2012 |
| Computing the properties of materials from first principles with SIESTA N Kaltsoyannis, JE McGrady, D Sánchez-Portal, P Ordejón, E Canadell Principles and applications of density functional theory in inorganic …, 2004 | 136 | 2004 |
| Does metallophilicity increase or decrease down group 11? Computational investigations of [Cl–M–PH 3] 2 (M= Cu, Ag, Au,[111]) E O'Grady, N Kaltsoyannis Physical Chemistry Chemical Physics 6 (4), 680-687, 2004 | 131 | 2004 |
