Publications

2016

Concomitant Carboxylate and Oxalate Formation From the Activation of CO2 by a Thorium(III) Complex
A. Formanuik, F. Ortu, C. Inman, A. Kerridge, L. Castro, L. Maron and D. P. Mills
  

Chemistry – A European Journal, 2016
DOI: 10.1002/chem.201604622

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
J. P. W. Wellington, A. Kerridge, J. Austin and N. Kaltsoyannis
  

Journal of Nuclear Materials, 482:124, 2016
DOI: 10.1016/j.jnucmat.2016.10.005

A topological study of bonding in aquo and bis(triazinyl)pyridine complexes of trivalent lanthanides and actinides: does covalency imply stability?
I. Fryer-Kanssen, J. Austin and A. Kerridge
  

Inorganic Chemistry, 55:10034, 2016
DOI: 10.1021/acs.inorgchem.6b00968

Assessing covalency in equatorial U–N bonds: density based measures of bonding in BTP and isoamethyrin complexes of uranyl
P. Di Pietro and A. Kerridge
Physical Chemistry Chemical Physics, 18:16830, 2016
DOI: 10.1039/C6CP01273F

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
J. P. W. Wellington, A. Kerridge and N. Kaltsoyannis  
Polyhedron, 116:57, 2016
DOI: 10.1016/j.poly.2016.02.048

Emergence of Comparable Covalency in Isostructural Cerium(IV)- and Uranium(IV)-Carbon Multiple Bonds
M. Gregson, E. Lu, F. Tuna, E. J. L. McInnes, C. Hennig, A. C. Scheinost, J. McMaster, W. Lewis, A. J. Blake, A. Kerridge and S. T. Liddle  
Chemical Science, 7:3286, 2016
DOI: 10.1039/C6SC00278A

White phosphorus activation by a Th(III) complex
A. Formanuik, F. Ortu, R. Beekmeyer, A. Kerridge, R. W. Adams and D. P. Mills  
Dalton Transactions, 45:2390, 2016
DOI: 10.1039/C5DT04528B

U–Oyl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation
P. Di Pietro and A. Kerridge
Inorganic Chemistry, 55:573, 2016
DOI: 10.1021/acs.inorgchem.5b01219


2015

Dithio- and Diselenophosphinate Thorium(VI) and Uranium(IV) Complexes: Molecular and Electronic Structures, Spectroscopy, and Transmetalation Reactivity
A. Behrle, A. Kerridge and J. R. Walensky
Inorganic Chemistry 54:11625, 2015
DOI: 10.1021/acs.inorgchem.5b01342

Assessing Covalency in Cerium and Uranium Hexachlorides: A Correlated Wavefunction and Density Functional Theory Study
R. Beekmeyer and A. Kerridge
Inorganics 3:482, 2015
DOI: 10.3390/inorganics3040482

Understanding and advancing the coordination and redox chemistry of the actinides
S. D. Woodall, L. S. Natrajan, P. Kaden and A. Kerridge
Nuclear Future 11:21, 2015
ISSN: 1745 2058

The importance of second shell effects in the simulation of hydrated Sr2+ hydroxide complexes
E. Makkos, A. Kerridge and N. Kaltsoyannis
Dalton Transactions 44:11572, 2015
DOI: 10.1039/c5dt01110h

The Complete-Active-Space Self-Consistent-Field Approach and Its Application to Molecular Complexes of the f-Elements
A. Kerridge
Computational Methods in Lanthanide and Actinide Chemistry, Chapter 5
Ed. M. Dolg, Wiley, Chichester, UK, 2015
DOI: 10.1002/9781118688304.ch5

Yttrium Complexes of Arsine, Arsenide and Arsinidene Ligands
T. Pugh, A. Kerridge and R. A. Layfield
Angewandte Chemie International Edition 54:4255, 2015
DOI: 10.1002/anie.201500173

Neptunyl(VI) centred visible LMCT emission directly observable in the presence of uranyl(VI)
S. D. Woodall, A. N. Swinburne, N. Banik, A. Kerridge, P. Di Pietro, C. Adam, P. Kaden and L. S. Natrajan
Chemical Communications 51:5402, 2015
DOI: 10.1039/C4CC08718F


2014

Optical excitation of MgO nanoparticles; A computational perspective
M. C. C. Wobbe, A. Kerridge and M. A. Zwijnenburg
Physical Chemistry Chemical Physics 16:22052, 2014
DOI: 10.1039/C4CP03442B

Chemical bonding of lanthanides and actinides
N. Kaltsoyannis and A. Kerridge
The Chemical Bond: Chemical bonding across the periodic table, Chapter 11
Eds G. Frenking and S. Shaik, Wiley, Weinheim, Germany, 2014
DOI: 10.1002/9783527664658.ch11

f-orbital covalency in the actinocenes (An=Th-Cm): multiconfigurational studies and topological analysis
A. Kerridge
RSC Advances 4:12078, 2014
DOI: 10.1039/c3ra47088a


2013

Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study
A. Kerridge
Dalton Transactions 42:16428, 2013
DOI: 10.1039/c3dt52279b

Emission spectroscopy of uranium(IV) compounds: a combined synthetic, spectroscopic and computational study
E. Hashem, A. N. Swinburne, C. Schulzke, R. C. Evans, J. A. Platts, A. Kerridge, L. S. Natrajan and R. J. Baker
RSC Advances 3:4350, 2013
DOI: 10.1039/c3ra22712j

A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency
A. Kerridge
Physical Chemistry Chemical Physics 15:2197, 2013
DOI: 10.1039/c2cp43982d


2011

The coordination of Sr2+ by hydroxide: a density functional theoretical study
A. Kerridge and N. Kaltsoyannis
Dalton Transactions 40:11258, 2011
DOI: 10.1039/c1dt10883b

Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution
A. Kerridge and N. Kaltsoyannis
Chemistry: A European Journal 17:5060, 2011
DOI: 10.1002/chem.201003226


2010

All-electron CASPT2 study of Ce(η8-C8H6)2
A. Kerridge and N. Kaltsoyannis
Comptes Rendus Chimie 13:853, 2010
DOI: 10.1016/j.crci.2010.02.006


2009

Are the ground states of the later actinocenes multiconfigurational? All-electron spin-orbit coupled CASPT2 calculations on An(η8-C8H8)2 (An = Th, U, Pu, Cm)
A. Kerridge and N. Kaltsoyannis
Journal of Physical Chemistry A 113:8737, 2009
DOI: 10.1021/jp903912q

A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3+
R. Coates, M. Coreno, M. DeSimone, J. C. Green, N. Kaltsoyannis, A. Kerridge, N. Narband, A. Sella
Dalton Transactions 30:5943, 2009
DOI: 10.1039/b902263e

Is cerocene really a Ce(III) compound? All-electron spin-orbit coupled CASPT2 calculations on M(η8-C8H8)2 (M = Th, Pa, Ce)
A. Kerridge, R. Coates, N. Kaltsoyannis
Journal of Physical Chemistry A 113:2896, 2009
DOI: 10.1021/jp807804w


2008

Structure-dependent exchange in the organic magnets Cu(II)PC and Mn(II)PC
W. Wu, A. Kerridge, A. J. Fisher, A. H. Harker
Physical Review B 77:184403, 2008
DOI: 10.1103/PhysRevB.77.184403


2007

Molecular thin films: a new type of magnetic switch
S. Heutz, C. Mitra, W. Wu, A. J. Fisher, A. Kerridge, A. M. Stoneham, A. H. Harker, J. Gardener, H. H. Tseng, T. S. Jones, C. Renner, G. Aeppli
Advanced Materials 19:3618, 2007
DOI: 110.1002/adma.200701458

Electron dynamics in quantum gate operation
A. Kerridge, A. H. Harker, and A. M. Stoneham
Journal of Physics: Condensed Matter 19:282201, 2007
DOI: 10.1088/0953-8984/19/28/282201


2006

Time dependant quantum simulations of 2-qubit gates based on donor states in silicon
A. Kerridge, S. Savory, A. H. Harker, and A. M. Stoneham
Journal of Physics: Condensed Matter 18:S767, 2006
DOI: 10.1088/0953-8984/18/21/S04


2005

Importance of quantum tunneling in vacancy-hydrogen complexes in diamond
M. J. Shaw, P. R. Briddon, J. P. Goss, M. J. Rayson, A. Kerridge, A. H. Harker, and A. M. Stoneham
Physical Review Letters 95:105502, 2005
DOI: 10.1103/PhysRevLett.95.105502


2004

Quantum behaviour of hydrogen and muonium in vacancy-containing complexes in diamond
A. Kerridge, A. H. Harker, and A. M. Stoneham
Journal of Physics: Condensed Matter 16:8743, 2004
DOI: 10.1088/0953-8984/16/47/024

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