N. Kaltsoyannis

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Transuranic Computational Chemistry.

N. Kaltsoyannis, 2018, Chemistry.

Synthesis, structure, and reactivity of uranium(vi) nitrides

R. Scopelliti, M. Mazzanti, N. Kaltsoyannis, 2021, Chemical science.

Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers

G. Worth, H. Fielding, S. Neville, 2016, Nature Communications.

Hole localization in [AlO4]0 defects in silica materials.

C. Catlow, S. French, A. Sokol, 2005, The Journal of chemical physics.

Covalency in the f-element-chalcogen bond computational studies of M(N(EPH2)(2))(3) (M = La, U, Pu; E = O, S, Se, Te)

M. Neu, A. Gaunt, N. Kaltsoyannis, 2007 .

Interactions of HCl and H2O with the surface of PuO2

F. Livens, K. Webb, R. Taylor, 2019, Journal of Nuclear Materials.

Polarised covalent thorium(IV)- and uranium(IV)-silicon bonds.

Victoria E. J. Berryman, S. Liddle, D. Mills, 2020, Chemical communications.

Energy-Degeneracy-Driven Covalency in Actinide Bonding.

Richard L. Martin, D. Shuh, G. Seidler, 2018, Journal of the American Chemical Society.

Organometallic neptunium(III) complexes.

R. Caciuffo, N. Magnani, O. Walter, 2016, Nature chemistry.

Thorium–ligand multiple bonds via reductive deprotection of a trityl group

Trevor W. Hayton, Guang Wu, Danil E Smiles, 2015, Chemical science.

Computational study of analogues of the uranyl ion containing the -N=U=N- unit: density functional theory calculations on UO2(2+), UON+, UN2, UO(NPH3)3+, U(NPH3)2(4+), [UCl4[NPR3]2] (R = H, Me), and [UOCl4[NP(C6H5)3]].

N. Kaltsoyannis, 2000, Inorganic chemistry.

Experimental and theoretical comparison of actinide and lanthanide bonding in M[N(EPR(2))(2)](3) complexes (M = U, Pu, La, Ce; E = S, Se, Te; R = Ph, iPr, H).

B. Scott, J. Ibers, M. Neu, 2008, Inorganic chemistry.

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, (i)Pr, Ph).

A. Gaunt, N. Kaltsoyannis, K. I. Ingram, 2008, Inorganic chemistry.

Covalency in AnCp4 (An = Th-Cm): a comparison of molecular orbital, natural population and atoms-in-molecules analyses.

N. Kaltsoyannis, M. J. Tassell, 2010, Dalton transactions.

Does metallophilicity increase or decrease down group 11? Computational investigations of [Cl–M–PH3]2(M = Cu, Ag, Au, [111])

N. Kaltsoyannis, E. O'Grady, 2004 .

Covalency in Ce(IV) and U(IV) halide and N-heterocyclic carbene bonds.

P. Arnold, Z. R. Turner, R. Bellabarba, 2010, Chemistry.

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) CENTER-DOT-6.5H(2)O

W. Lukens, D. Shuh, N. Edelstein, 1995 .

Uranium–nitride chemistry: uranium–uranium electronic communication mediated by nitride bridges

S. Liddle, D. M. King, N. Kaltsoyannis, 2022, Dalton transactions.

Quantum chemical calculations on a selection of iodine-containing species (IO, OIO, INO3, (IO)2, I2O3, I2O4 and I2O5) of importance in the atmosphere.

J. Plane, N. Kaltsoyannis, 2008, Physical chemistry chemical physics : PCCP.

Application of Synchrotron Radiation Techniques to Chemical Issues in the Environmental Sciences

D. Shuh, N. Edelstein, T. Reich, 1996 .

Diastereoselective Radical 1,4-Ester Migration: Radical Cyclizations of Acyclic Esters with SmI2

D. Procter, N. Kaltsoyannis, Giacomo E. M. Crisenza, 2022, Journal of the American Chemical Society.

DFT + U Study of Uranium Dioxide and Plutonium Dioxide with Occupation Matrix Control

N. Kaltsoyannis, Jia-Li Chen, 2022, The journal of physical chemistry. C, Nanomaterials and interfaces.

Relativistic effects in inorganic and organometallic chemistry

N. Kaltsoyannis, 1997 .

Polarised covalent thorium(IV)- and uranium(IV)-silicon bonds.

Victoria E. J. Berryman, S. Liddle, D. Mills, 2020, Chemical communications.

The first group 4 metal bis(imido) and tris(imido) complexes

A. J. Nielson, P. Mountford, N. Kaltsoyannis, 2012 .

High Uptake of ReO 4 − and CO 2 Conversion by a Radiation‐Resistant Thorium–Nickle [Th 48 Ni 6 ] Nanocage‐Based Metal–Organic Framework

Bin Zhao, Chunshuai Cao, Hang Xu, 2019, Angewandte Chemie.

High Uptake of ReO4 - and CO2 Conversion by a Radiation-Resistant Thorium-Nickle [Th48 Ni6 ] Nanocage-Based Metal-Organic Framework.

Bin Zhao, Chunshuai Cao, P. Cheng, 2019, Angewandte Chemie.

Photoelectron spectroscopy of Ce(η-C5H5)3 – Accessing two ion states on 4f ionization

M. Coreno, A. Sella, Jennifer C. Green, 2006 .

Ab initio investigations of the potential energy surfaces of the XO+HO2 reaction (X = chlorine or bromine)

D. M. Rowley, N. Kaltsoyannis, 2002 .

Stable GaX2, InX2 and TlX2 radicals.

S. Aldridge, N. Phillips, M. Kelly, 2014, Nature chemistry.

Computational study of H2 binding to MH3 (M = Ti, V, or Cr).

M. Trudeau, D. Antonelli, N. Kaltsoyannis, 2019, Dalton transactions.

The Kubas interaction in M(II) (M = Ti, V, Cr) hydrazine-based hydrogen storage materials: a DFT study.

D. Antonelli, N. Kaltsoyannis, Ahmad Hamaed, 2012, Dalton transactions.

Variable photon energy photoelectron spectroscopy of tris-cyclopentadienyl lanthanides.

M. Coreno, A. Sella, Jennifer C. Green, 2014, Dalton transactions.

Diffusion of Krypton and Xeon in Uranium Mononitride; a Density Functional Theory Study

N. Kaltsoyannis, Lin Yang, 2022, Journal of Nuclear Materials.

Electron localization in a mixed-valence diniobium benzene complex

T. Tyliszczak, A. Kilcoyne, D. Shuh, 2014, Chemical science.

Are Metal-Metal Interactions Involved in the Rising Enthalpies Observed in The Kubas Binding of H-2 to Hydrazine-Linked Hydrogen Storage Materials?

D. Antonelli, N. Kaltsoyannis, C. V. J. Skipper, 2012 .

Transition metal hydrazide-based hydrogen-storage materials: the first atoms-in-molecules analysis of the Kubas interaction.

T. Hoang, D. Antonelli, N. Kaltsoyannis, 2012, Chemistry.

Towards Hydrazine Based Hydrogen Storage Materials Incorporating Late Transition Metals: a DFT Study

D. Antonelli, N. Kaltsoyannis, C. V. J. Skipper, 2012 .

Covalent bond shortening and distortion induced by pressurization of thorium, uranium, and neptunium tetrakis aryloxides

Amy N. Price, S. Parsons, O. Walter, 2022, Nature Communications.

Ab Initio Molecular Dynamics Study of Plutonium (IV) Solvation

N. Kaltsoyannis, I. Kirker, 2012 .

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)

N. Kaltsoyannis, E. O'Grady, 2002 .

Computational investigation of the geometric structures of [(CN)5PtTl(CN)n]n− (n=0, 1, 2 or 3)

M. R. Russo, N. Kaltsoyannis, 2001 .

Surface grafting as a route to modifying the gas-sensitive resistor properties of semiconducting oxides: Studies of Ru-grafted SnO2

David E. Williams, D. Tocher, N. Kaltsoyannis, 2001 .

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)]

P. Scott, N. Kaltsoyannis, 1998 .

Computational study of the electronic and geometric structures of the dihalogenodimethylselenium compounds, Me2SeX2 (X = F, Cl, Br, I or At)†

N. Kaltsoyannis, 1997 .

Investigation of the bonding in methyl titanium trichloride by variable-energy photoelectron spectroscopy and density functional calculations

Jennifer C. Green, G. Mcgrady, N. Kaltsoyannis, 1997 .

Covalency in metal complexes of 1,4-diazabutadiene (dab). A density functional investigation of the electronic structures of [M(dab)2](M = Li, Ga or Co) and [Th(NH3)(NH2)3(dab)]

N. Kaltsoyannis, 1996 .

Theoretical investigation of the electronic structures of the mixed-ring sandwich molecules [M(η7-C7H7)(η5-C5H5)](M = Ti, V, Nb or Ta)

N. Kaltsoyannis, 1995 .

A theoretical investigation of the bonding of early transition metals to tellurium

N. Kaltsoyannis, 1994 .

A XANES AND EXAFS INVESTIGATION OF THE SPECIATION OF SELENITE FOLLOWING BACTERIAL METABOLIZATION

J. Woicik, W. Lukens, D. Shuh, 1995 .

Enhancing Hydrogen Evolution Reaction via Synergistic Interaction between the [Mo3S13]2– Cluster Co-Catalyst and WSe2 Photocathode

Xiaoyu Han, F. Abdi, J. Rappich, 2022, ACS applied materials & interfaces.

Back-bonding between an electron-poor, high-oxidation-state metal and poor π-acceptor ligand in a uranium(v)–dinitrogen complex

J. Cryer, F. Tuna, I. Vitorica-Yrezabal, 2019, Nature Chemistry.

Synthesis of a "Masked" Terminal Zinc Sulfide and its Reactivity with Brønsted and Lewis Acids.

Guang Wu, Trevor W. Hayton, N. Kaltsoyannis, 2020, Angewandte Chemie.

Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study.

A. Kerridge, N. Kaltsoyannis, Eszter Makkos, 2016, The Journal of chemical physics.

On the structure and coordination of the oxygen-donating species in Ti↑MCM-41/TBHP oxidation catalysts: a density functional theory and EXAFS study

C. Catlow, John Meurig Thomas, G. Sankar, 2002 .

The Three-Dimensional Structure of the Titanium-Centered Active Site during Steady-State Catalytic Epoxidation of Alkenes

C. Catlow, John Meurig Thomas, N. Kaltsoyannis, 2001 .

Electron-transfer and neutral-loss reactions in collisions of CF32+ with argon

S. Price, N. Kaltsoyannis, Nurun Tafadar, 1999 .

High Uptake of ReO4− by a Radiation Resistant [Th48Ni6] Nanocage-Based Metal−Organic Framework

Bin Zhao, Chunshuai Cao, P. Cheng, 2019 .

Synthesis, molecular and electronic structure of U(V)(O)[N(SiMe3)2]3.

Guang Wu, Trevor W. Hayton, Skye Fortier, 2012, Inorganic chemistry.

Surface speciation and interactions between adsorbed chloride and water on cerium dioxide

M. Engelhard, R. Pattrick, L. Kovarik, 2018, Journal of Solid State Chemistry.

Computational Study of Very High Spin Actinyl Peroxide Matryoshka Nanoclusters

N. Kaltsoyannis, Nicholas Greaves, 2022, European Journal of Inorganic Chemistry.

Recent developments in computational actinide chemistry.

N. Kaltsoyannis, 2003, Chemical Society reviews.

Expanding metallaborane chemistry: an octahedral BH6 moiety supported through M–H–B bridges

J. Steed, G. Mcgrady, G. Guilera, 2004 .

Adsorption of U(VI) on Stoichiometric and Oxidised Mackinawite; a DFT Study.

N. Kaltsoyannis, Adam Thetford, Naomi E R Ofili, 2020, Environmental science & technology.

Formation of a U(VI)-Persulfide Complex during Environmentally Relevant Sulfidation of Iron (Oxyhydr)oxides.

J. Lloyd, K. Morris, S. Shaw, 2019, Environmental science & technology.

Computational investigation of the speciation of uranyl gluconate complexes in aqueous solution.

N. Bryan, N. Kaltsoyannis, K. H. Birjkumar, 2011, Dalton transactions.

Density functional theory investigation of the geometric and electronic structures of [UO2(H2O)m(OH)n](2 - n) (n + m = 5).

L. J. L. Häller, N. Kaltsoyannis, K. I. Ingram, 2006, Dalton transactions.

Theoretical Studies of the Electronic Structure of Compounds of the Actinide Elements

P. Hay, B. Bursten, J. Blaudeau, 2006 .

Reductive silylation of a uranyl dibenzoylmethanate complex: an example of controlled uranyl oxo ligand cleavage

Guang Wu, Trevor W. Hayton, Elizabeth A. Pedrick, 2014 .

A stable two-coordinate acyclic silylene.

S. Aldridge, Cameron Jones, P. Mountford, 2012, Journal of the American Chemical Society.

The oxidation state of Ce in the sandwich molecule cerocene

D. Shuh, A. Sella, N. Edelstein, 1996 .

PHOTOELECTRON SPECTROSCOPIC INVESTIGATION OF ISOMERIC METHYL (ISOCYANIDE), ETA(2)-IMINOACYL AND ETA(3)-AZAALLYL COMPLEXES OF MOLYBDENUM AND TUNGSTEN

N. Kaltsoyannis, P. J. Daff, 1995 .

Formation of a Ce(IV) Oxo Complex via Inner Sphere Nitrate Reduction.

Guang Wu, P. L. Damon, Trevor W. Hayton, 2016, Journal of the American Chemical Society.

Synthesis and Redox Chemistry of a Tantalum Alkylidene Complex Bearing a Metallaimidazole Ring

R. Bergman, R. Chatterjee, N. Kaltsoyannis, 2017 .

Structure, reactivity, and density functional theory analysis of the six-electron reductant, [(C5Me5)2U]2(mu-eta6:eta6-C6H6), synthesized via a new mode of (C5Me5)3M reactivity.

J. Ziller, W. Evans, S. Kozimor, 2004, Journal of the American Chemical Society.

Group 3 and lanthanide boryl compounds: syntheses, structures, and bonding analyses of Sc-B, Y-B, and Lu-B σ-coordinated NHC analogues.

Liban M. A. Saleh, S. Aldridge, Cameron Jones, 2011, Journal of the American Chemical Society.

Metal–Metal Bonding in Uranium–Group 10 Complexes

P. Arnold, J. Pankhurst, J. Hlina, 2016, Journal of the American Chemical Society.

Probing the limits of alkaline earth-transition metal bonding: an experimental and computational study.

P. Mountford, N. Kaltsoyannis, Matthew P. Blake, 2015, Journal of the American Chemical Society.

Synthesis and reactions of β-diketiminate-supported complexes with Mg-Fe or Yb-Fe bonds.

P. Mountford, N. Kaltsoyannis, Matthew P. Blake, 2013, Chemical communications.

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).

P. Mountford, N. Kaltsoyannis, Matthew P. Blake, 2011, Journal of the American Chemical Society.

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)

W. Kim, T. J. Norman, G. Hogarth, 1999 .

Inter- and intramolecular reactions of 1-deoxy-1-thio-1,6-anhydrosugars with α-diazoesters: synthesis of the tagetitoxin core by photochemical ylide rearrangement.

Julien R. H. Plet, N. Kaltsoyannis, Anne J Price Mortimer, 2012, Organic & biomolecular chemistry.

DFT studies of reductive elimination, C–H activation and β-hydride elimination in alkyl and aryl palladium amine complexes

S. Caddick, N. Kaltsoyannis, C. Ryan, 2011 .

Neptunium(vi) chain and neptunium(vi/v) mixed valence cluster complexes.

M. Sarsfield, L. J. L. Häller, M. Helliwell, 2009, Chemical communications.

Actinyl chemistry across the U, Np and Pu series

C. Auwer, M. Sarsfield, I. May, 2007 .

Nature of the transition metal - Cycloheptatrienyl bond. Computational studies of the electronic structure of M(eta(7)-C7H7)(eta(5)-C5H5) (M = groups 4-6)

N. Kaltsoyannis, Giuseppina Menconi, 2005 .

Synthesis and characterisation of permethylindenyl complexes of cobalt and chromium: crystal structures of [Cr(η5-C9Me7)2], [Co(η5-C9Me7)2][PF6] and [Cr(η5-C9Me7)2][PF6]

D. O′Hare, V. Murphy, N. Kaltsoyannis, 1993 .

Probing the reactivity and electronic structure of a uranium(V) terminal oxo complex.

Guang Wu, Trevor W. Hayton, Skye Fortier, 2011, Journal of the American Chemical Society.

Bonding trends traversing the tetravalent actinide series: synthesis, structural, and computational analysis of An(IV)((Ar)acnac)4 complexes (An = Th, U, Np, Pu; (Ar)acnac = ArNC(Ph)CHC(Ph)O; Ar = 3,5-(t)Bu2C6H3).

B. Scott, I. May, Trevor W. Hayton, 2012, Inorganic chemistry.

Characterizing Pressure-Induced Uranium C=H Agostic Bonds

P. Arnold, S. M. Mansell, A. Prescimone, 2015, Angewandte Chemie.

Zinc(II) η1- and η2-Toluene Complexes: Structure and Bonding in Zn(C6F5)2·(toluene) and Zn(C6F4-2-C6F5)2·(toluene)

M. Bochmann, E. Martín, D. Hughes, 2006 .

Uranium-Carbene-Imido Metalla-Allenes: Ancillary-Ligand-Controlled cis-/trans-Isomerisation and Assessment of trans Influence in the R2 C=U(IV) =NR' Unit (R=Ph2 PNSiMe3 ; R'=CPh3 ).

F. Tuna, Erli Lu, S. Liddle, 2016, Chemistry.

Thorium(IV) and Uranium(IV) trans-Calix[2]benzene[2]pyrrolide Alkyl and Alkynyl Complexes: Synthesis, Reactivity, and Electronic Structure

J. Love, P. Arnold, Joy H. Farnaby, 2017 .

Trivalent [(C5Me5)2(THF)Ln]2(mu-eta2:eta2-N2) complexes as reducing agents including the reductive homologation of CO to a ketene carboxylate, (mu-eta4-O2C-C=C=O)2-.

D. S. Lee, J. Ziller, W. Evans, 2006, Journal of the American Chemical Society.

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.

N. Kaltsoyannis, G. Cavigliasso, 2006, Dalton transactions.

Planar trimethylenemethane dianion chemistry of lanthanide metallocenes: synthesis, structure, density functional theory analysis, and reactivity of [(C5Me5)2Ln]2[mu-eta3:eta3-C(CH2)(3] Complexes.

J. Ziller, W. Evans, N. Kaltsoyannis, 2006, Journal of the American Chemical Society.

Molecular and electronic structures of bis[1,4-bis(trimethylsilyl)cyclooctatetraene] sandwich complexes of titanium and zirconium

Stephen C. P. Joseph, P. Hitchcock, Jennifer C. Green, 1994 .

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.

N. Kaltsoyannis, Kieran T. P. O’Brien, 2017, Dalton transactions.

Switchable π-coordination and C–H metallation in small-cavity macrocyclic uranium and thorium complexes

J. Love, P. Arnold, Joy H. Farnaby, 2014 .

A generic one-pot route to acyclic two-coordinate silylenes from silicon(IV) precursors: synthesis and structural characterization of a silylsilylene.

S. Aldridge, Cameron Jones, P. Mountford, 2013, Angewandte Chemie.

The structural and electrochemical properties of new bis-imido transition metal salen complexes

M. Motevalli, N. Kaltsoyannis, A. Sullivan, 2003 .

Principles and Applications of Density Functional Theory in Inorganic Chemistry Ii

N. Kaltsoyannis, J. Mcgrady, 2010 .

VARIABLE PHOTON ENERGY PHOTOELECTRON-SPECTROSCOPY OF OSO4 AND PSEUDOPOTENTIAL CALCULATIONS OF THE VALENCE IONIZATION ENERGIES OF OSO4 AND RUO4

M. Guest, I. H. Hillier, Jennifer C. Green, 1992 .

Organometallic Actinide Complexes with Novel Oxidation States and Ligand Types

Trevor W. Hayton, N. Kaltsoyannis, T. Hayton, 2018 .

ELECTRONIC AND STRUCTURAL INVESTIGATIONS OF TECHNETIUM COMPOUNDS BY X-RAY-ABSORPTION SPECTROSCOPY

Anthony K. Burrell, Jerome J. Bucher, Nikolas Kaltsoyannis, 1995 .

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)

Nikolas Kaltsoyannis, Philip Mountford, P. Mountford, 1999 .

ELECTRONIC-STRUCTURE OF METAL CHALCOGEN CUBANE CLUSTERS - PHOTOELECTRON SPECTROSCOPIC, ELECTROCHEMICAL, AND THEORETICAL-STUDIES OF [(ETA-C5H4ME)TIS]4, [(ETA-C5H4ME)VS]4, [(ETA-C5H5)CRO]4, [(ETA-C5H4ME)CRO]4, [(ETA-C5H4ME)CRS]4, [(ETA-C5H4ME)CRSE]4, [(ETA-C5H4(I)PR)MOS]4, AND [(ETA-C5H4(I)PR)MOSE]4

J. Qin, T. Rauchfuss, Jennifer C. Green, 1992 .

Synthesis and spectroscopic and computational characterization of the chalcogenido-substituted analogues of the uranyl ion, [OUE]2+ (E = S, Se).

Guang Wu, Trevor W. Hayton, Skye Fortier, 2013, Journal of the American Chemical Society.

Small molecule activation by uranium tris(aryloxides): experimental and computational studies of binding of N2, coupling of CO, and deoxygenation insertion of CO2 under ambient conditions.

P. Arnold, S. M. Mansell, N. Kaltsoyannis, 2011, Journal of the American Chemical Society.

The strength of actinide-element bonds from the quantum theory of atoms-in-molecules.

N. Kaltsoyannis, Qian‐Rui Huang, Jennifer R Kingham, 2015, Dalton transactions.

Does covalency increase or decrease across the actinide series? Implications for minor actinide partitioning.

Nikolas Kaltsoyannis, N. Kaltsoyannis, 2013, Inorganic chemistry.

Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand

B. Scott, M. Neu, A. Gaunt, 2013 .

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 = η(5)-C5H5).

Ian Kirker, Nikolas Kaltsoyannis, N. Kaltsoyannis, 2011, Dalton transactions.

Exceptional uranium(VI)-nitride triple bond covalency from 15N nuclear magnetic resonance spectroscopy and quantum chemical analysis

Victoria E. J. Berryman, S. Liddle, R. W. Adams, 2021, Nature Communications.

Emergence of the structure-directing role of f-orbital overlap-driven covalency

Erli Lu, Victoria E. J. Berryman, Saira Sajjad, 2019, Nature Communications.

The shortest Th-Th distance from a new type of quadruple bond.

Han-Shi Hu, N. Kaltsoyannis, 2017, Physical chemistry chemical physics : PCCP.

Systematic investigation of thorium(IV)- and uranium(IV)-ligand bonding in dithiophosphonate, thioselenophosphinate, and diselenophosphonate complexes.

C. Barnes, N. Kaltsoyannis, J. Walensky, 2013, Inorganic chemistry.

Contrasting behaviour under pressure reveals the reasons for pyramidalization in tris(amido)uranium(III) and tris(arylthiolate) uranium(III) molecules

Amy N. Price, P. Arnold, Victoria E. J. Berryman, 2022, Nature Communications.

Correction to Synthesis, Molecular and Electronic Structure of UV(O)[N(SiMe3)2]3

Trevor W. Hayton, Skye Fortier, N. Kaltsoyannis, 2014 .

A manganese hydride molecular sieve for practical hydrogen storage under ambient conditions

J. Eckert, P. Georgiev, J. Embs, 2019, Energy & Environmental Science.

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.

O. Swang, A. Haaland, A. J. Downs, 2002, Inorganic chemistry.

SYNTHESIS AND ELECTRONIC-STRUCTURE OF PERMETHYLINDENYL COMPLEXES OF IRON AND COBALT

A. Kakkar, A. Kuhn, D. O′Hare, 1992 .

Catalyst: Nuclear Power in the 21st Century

Stephen T. Liddle, Nikolas Kaltsoyannis, S. Liddle, 2016 .

Time dependent DFT study of the electronic transition energies of RuO4 and OsO4

N. Kaltsoyannis, Giuseppina Menconi, 2005 .

The performance of density functional theory for the description of ground and excited state properties of inorganic and organometallic uranium compounds

R. Winpenny, N. Chilton, S. Randall, 2017 .

Covalency hinders AnO2(H2O)(+)→ AnO(OH)2(+) isomerisation (An = Pa-Pu).

N. Kaltsoyannis, 2016, Dalton transactions.

The bond-forming reaction between CF22+ and H2O/D2O: A computational and experimental study

S. Price, N. Kaltsoyannis, N. Lambert, 2003 .

The importance of second shell effects in the simulation of hydrated Sr²⁺ hydroxide complexes.

A. Kerridge, N. Kaltsoyannis, Eszter Makkos, 2015, Dalton transactions.

Back bonding without σ-bonding: a unique π-complex of dinitrogen with uranium

P. Scott, N. Kaltsoyannis, W. Errington, 2001 .

Seventeen-Coordinate Actinide Helium Complexes.

N. Kaltsoyannis, 2017, Angewandte Chemie.

Uranium Metalla-Allenes with Carbene Imido R2 C=U(IV) =NR' Units (R=Ph2 PNSiMe3 ; R'=CPh3 ): Alkali-Metal-Mediated Push-Pull Effects with an Amido Auxiliary.

F. Tuna, W. Lewis, Erli Lu, 2016, Chemistry.

The reaction chemistry of plutonyl(VI) chloride complexes with triphenyl phosphineoxide and triphenyl phosphinimine.

B. Scott, S. Petit, D. Collison, 2010, Inorganic chemistry.

The ditungsten decacarbonyl dianion.

Laurence R. Doyle, S. Liddle, N. Kaltsoyannis, 2020, Dalton transactions.

On the paucity of molecular actinide complexes with unsupported metal-metal bonds: a comparative investigation of the electronic structure and metal-metal bonding in U2X6 (X = Cl, F, OH, NH2, CH3) complexes and d-block analogues.

N. Kaltsoyannis, G. Cavigliasso, 2006, Inorganic chemistry.

Post Hartree-Fock calculations of pnictogen-uranium bonding in EUF3 (E = N-Bi).

Han-Shi Hu, N. Kaltsoyannis, Benjamin E Atkinson, 2018, Chemical communications.

ELECTRONIC-STRUCTURE OF F(1) ACTINIDE COMPLEXES .1. NONRELATIVISTIC AND RELATIVISTIC CALCULATIONS OF THE OPTICAL-TRANSITION ENERGIES OF ANX(6)(Q-) COMPLEXES

B. Bursten, N. Kaltsoyannis, 1995 .

Covalency in AnCl3 (An = Th-No).

N. Kaltsoyannis, S. Cooper, 2021, Dalton transactions.

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).

Amy N. Price, P. Arnold, Victoria E. J. Berryman, 2020, Physical chemistry chemical physics : PCCP.

Computational analysis of M-O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, U).

Amy N. Price, P. Arnold, Victoria E. J. Berryman, 2019, Dalton transactions.

Computational analysis of M – O covalency in M ( OC 6 H 5 ) 4 ( M = Ti , Zr , Hf

P. Arnold, N. Kaltsoyannis, J. Shephard, 2019 .

The f Elements

P. Scott, N. Kaltsoyannis, 1999 .

A crystalline tri-thorium cluster with σ-aromatic metal–metal bonding

D. Hunger, J. van Slageren, S. Liddle, 2021, Nature.

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

A. Kerridge, N. Kaltsoyannis, Jonathan P Austin, 2016 .

Electronic structure of f1 actinide complexes. Part 3 of . Quasi-relativistic density functional calculations of the optical transition energies of PaX62− (X=F, Cl, Br, I)

N. Kaltsoyannis, 1998 .

Electron localization in the bis-arene complexes [(η-C6H6)2Cr] and [(η-C6H5Me)2Mo]: an investigation by photoelectron spectroscopy with variable photon energy

M. Payne, Jennifer C. Green, J. Brennan, 1992 .

Computational study of the energy landscape of water on the ThO2 {111} surface

N. Kaltsoyannis, Xiao-wei Han, 2021, Journal of Nuclear Materials.

Embedded Cluster Study of the Co-Adsorption of HCl and H2O on PuO2 Surfaces

N. Kaltsoyannis, Jia-Li Chen, H. Steele, 2020 .

Computational study of HCl adsorption on stoichiometric and oxygen vacancy PuO2 {111}, {110} and {100} surfaces

N. Kaltsoyannis, H. Steele, J. Collard, 2020 .

Characterisation and heat treatment of chloride-contaminated and humidified PuO2 samples

F. Livens, K. Webb, M. Sarsfield, 2018, Journal of Nuclear Materials.

Water Adsorption on AnO 2 ( 111 ) , ( 110 ) and ( 100 ) Surfaces ( An = U , Pu ) ; A Computational Study

S. C. Parker, S. Parker, M. Molinari, 2018 .

Water Adsorption on AnO2 {111}, {110}, and {100} Surfaces (An = U and Pu): A Density Functional Theory + U Study

S. C. Parker, S. Parker, M. Molinari, 2017 .

Computational Study of the Bulk and Surface Properties of Minor Actinide Dioxides MAnO2 (MAn = Np, Am, and Cm); Water Adsorption on Stoichiometric and Reduced {111}, {110}, and {100} Surfaces

N. Kaltsoyannis, Jia-Li Chen, 2019, The Journal of Physical Chemistry C.

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.

R. Baumbach, Xiaoyu Deng, Vanessa Proust, 2018, Journal of the American Chemical Society.

A theoretical investigation of the electron-transfer reactions of the SiF2+3 dication with the rare gases, neon, argon, krypton and xenon

S. Price, N. Kaltsoyannis, Philip H. Champkin, 1998 .

An ab initio study of the electronic structure of BCl3(2+) and its decomposition pathways.

N. Kaltsoyannis, L. H. Thomas, 2006, Physical chemistry chemical physics : PCCP.

Tetravalent metal complexation by Keggin and lacunary phosphomolybdate anions.

D. Apperley, M. Helliwell, D. Collison, 2008, Inorganic chemistry.

DFT + U study of U1-An O2- (An = Np, Pu, Am and Cm) {1 1 1}, {1 1 0} and {1 0 0} surfaces

N. Kaltsoyannis, Jia-Li Chen, 2021 .

Is cerocene really a Ce(III) compound? All-electron spin-orbit coupled CASPT2 calculations on M(eta(8)-C8H8)2 (M = Th, Pa, Ce).

A. Kerridge, N. Kaltsoyannis, R. Coates, 2009, The journal of physical chemistry. A.

Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution.

A. Kerridge, N. Kaltsoyannis, 2011, Chemistry.

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(η-C5H5)3], [Th(η-C5H5)3] and [Pa(η-C8H8)2]

B. Bursten, N. Kaltsoyannis, 1997 .

Laser photofragmentation and collision-induced reactions of SiF22+ and SiF32+

S. Leone, S. Price, N. Kaltsoyannis, 1997 .

Chemical Bonding of Lanthanides and Actinides

A. Kerridge, N. Kaltsoyannis, 2014 .

All-electron CASPT2 study of Ce(η8–C8H6)2

A. Kerridge, N. Kaltsoyannis, 2010 .

A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3(+).

M. Coreno, A. Sella, A. Kerridge, 2009, Dalton transactions.

Computational studies of the geometric and electronic structures of BF3+, AlF3+, CF32+ and SiF32+

S. Price, N. Kaltsoyannis, 1999 .

The bond-forming reactions of atomic dications with neutral molecules: formation of ArNH+ and ArN+ from collisions of Ar2+ with NH3.

S. Price, N. Kaltsoyannis, D. Kearney, 2004, Journal of the American Chemical Society.

Computational Study of Plutonium–Americium Mixed Oxides (Pu0.92Am0.08O2–x); Water Adsorption on {111}, {110}, and {100} Surfaces

N. Kaltsoyannis, Jia-Li Chen, 2020 .

Oxygen Vacancy Formation and Water Adsorption on Reduced AnO2{111}, {110}, and {100} Surfaces (An = U, Pu): A Computational Study

B. Tegner, A. Kerridge, N. Kaltsoyannis, 2018 .

Reactions of NO and H2O on the PuO2 {111} surface: A DFT study

Xiaoyu Han, N. Kaltsoyannis, 2023, Journal of Nuclear Materials.

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

A. Kerridge, N. Kaltsoyannis, Joseph P.W. Wellington, 2016 .

The electronic structure of trifluorophosphine studied by photoelectron spectroscopy with variable photon energy

N. Kaltsoyannis, K. Sze, M. MacDonald, 1991 .

Synthesis, NMR studies, and molecular orbital calculations on cyclohexadienyl derivatives of (eta(6)-arene)tris(pyrazolyl)ruthenium(II) compounds

Andrea G. Bishop, D. Tocher, N. Kaltsoyannis, 1998 .

THEORETICAL STUDY OF THE EFFECTS OF SPIN-ORBIT COUPLING ON THE VALENCE PHOTOELECTRON SPECTRUM OF HFCL4

N. Kaltsoyannis, 1997 .

Incorporation and migration of xenon in uranium-plutonium mixed nitride; A density functional theory study

N. Kaltsoyannis, Lin Yang, 2023, Journal of Nuclear Materials.

Incorporation of Kr and Xe in Uranium Mononitride: A Density Functional Theory Study

N. Kaltsoyannis, Lin Yang, 2021, The Journal of Physical Chemistry C.

Quantum chemical calculations on a selection of iodine containing species (IO, OIO, INO3, (IO)(2), I2O3, I2O4 and I2O5) of importance in the atmosphere (vol 10, pg 1723, 2008)

J. Plane, N. Kaltsoyannis, 2008 .

Variable Photon Energy Photoelectron Spectroscopy and Magnetism of YbCp3 and LuCp3

Marcello Coreno, Andrea Sella, Nikolas Kaltsoyannis, 2010 .

Formation of Mn hydrides from bis(trimethylsilylmethyl) Mn(II): A DFT study

M. Trudeau, D. Antonelli, N. Kaltsoyannis, 2020 .

Hybrid functional/embedded cluster study of uranium and actinide (actinide = Np, Pu, Am or Cm) mixed dioxides bulk and {110} surfaces

N. Kaltsoyannis, Jia-Li Chen, 2021, Journal of Nuclear Materials.

Is gluconate a good model for isosaccharinate in uranyl(VI) chemistry? A DFT study.

N. Bryan, N. Kaltsoyannis, K. H. Birjkumar, 2012, Dalton transactions.

Does Metallophilicity Increase or Decrease Down Group 11? Computational Investigations of [Cl-M-PH3]2 (M: Cu, Ag, Au, [111])

N. Kaltsoyannis, E. O'Grady, 2004 .

The coordination of Sr2+ by hydroxide: a density functional theoretical study.

A. Kerridge, N. Kaltsoyannis, 2011, Dalton transactions.

A catalytic alkene insertion approach to bicyclo[2.1.1]hexane bioisosteres

Soumitra Agasti, D. Procter, F. Beltran, 2023, Nature Chemistry.

Probing the Nature of Acetylene Bound to the Active Site of a NiNa−Zeolite Y Catalyst by in situ Neutron Scattering

C. Catlow, C. Benmore, John Meurig Thomas, 2000 .

Thallium(I) sandwich, multidecker, and ether complexes stabilized by weakly-coordinating anions: a spectroscopic, structural, and theoretical investigation.

Joseph A. Wright, M. Bochmann, D. Hughes, 2007, Journal of the American Chemical Society.

Computational study of silica-supported transition metal fragments for Kubas-type hydrogen storage.

D. Antonelli, N. Kaltsoyannis, Ahmad Hamaed, 2010, Journal of the American Chemical Society.

Crystallinity-Modulated Co2–xVxO4 Nanoplates for Efficient Electrochemical Water Oxidation

Xiaoyu Han, Junwang Tang, Aiqin Wang, 2021, ACS Catalysis.

Mono(arene) Complexes of Thallium(I) Supported by a Weakly Coordinating Anion

Joseph A. Wright, M. Bochmann, N. Kaltsoyannis, 2007 .

High coordination number actinide-noble gas complexes; a computational study.

N. Kaltsoyannis, Lin Yang, S. Cooper, 2021, Physical chemistry chemical physics : PCCP.

Spin‐Orbit Coupling: Effects in Heavy Element Chemistry

N. Kaltsoyannis, 2009 .

Do QTAIM metrics correlate with the strength of heavy element-ligand bonds?

N. Kaltsoyannis, A. R. E. Mountain, 2013, Dalton transactions.

High Spin Ground States in Matryoshka Actinide Nanoclusters: A Computational Study.

Han-Shi Hu, N. Kaltsoyannis, 2018, Chemistry.

Synthesis, molecular and electronic structure, and reactions of a Zn-Hg-Zn bonded complex.

P. Mountford, N. Kaltsoyannis, Matthew P. Blake, 2015, Chemical communications.

Group 3 and lanthanide boryl compounds: syntheses, structures, and bonding analyses of Sc-B, Y-B, and Lu-B σ-coordinated NHC analogues.

Liban M. A. Saleh, S. Aldridge, Cameron Jones, 2011, Journal of the American Chemical Society.

Does covalency increase or decrease across the actinide series? Implications for minor actinide partitioning.

N. Kaltsoyannis, 2013, Inorganic chemistry.

Investigation of the electronic structure of transition metal compounds by photoelectron spectroscopy with variable photon energy

N. Kaltsoyannis, 1992 .

Reductive silylation of a uranyl dibenzoylmethanate complex: an example of controlled uranyl oxo ligand cleavage

Guang Wu, Elizabeth A. Pedrick, N. Kaltsoyannis, 2014 .

A stable two-coordinate acyclic silylene.

S. Aldridge, Cameron Jones, P. Mountford, 2012, Journal of the American Chemical Society.

Computational study of the substitution of early actinides and Ce into zirconolite

N. Kaltsoyannis, J. Tanti, 2021 .

B. Scott, I. May, A. Gaunt, 2012, Inorganic chemistry.

Probing the limits of alkaline earth-transition metal bonding: an experimental and computational study.

P. Mountford, N. Kaltsoyannis, Matthew P. Blake, 2015, Journal of the American Chemical Society.

Probing the reactivity and electronic structure of a uranium(V) terminal oxo complex.

Guang Wu, Skye Fortier, N. Kaltsoyannis, 2011, Journal of the American Chemical Society.

The adsorption of carbon and nitrogen oxides on the PuO2 {110} surface: a DFT + U study

N. Kaltsoyannis, Jia-Li Chen, 2024, Journal of Nuclear Materials.

Back-bonding between an electron-poor, high-oxidation-state metal and poor π-acceptor ligand in a uranium(v)–dinitrogen complex

J. Cryer, F. Tuna, I. Vitorica-Yrezabal, 2019, Nature Chemistry.