All Stories

  1. Understanding covalency in molecular f-block compounds from the synergy of spectroscopy and quantum chemistry

    Article • Nature Reviews Chemistry, August 2024, Springer Science + Business Media

    Dr Andrew Kerridge

  2. Quantifying Covalency and Environmental Effects in RASSCF-Simulated O K-Edge XANES of Uranyl

    Article • Inorganic Chemistry, August 2024, American Chemical Society (ACS)

    Dr Andrew Kerridge

  3. Structure of Uranium(V) Methyl and Uranium(IV) Ylide Complexes

    Article • Organometallics, May 2023, American Chemical Society (ACS)

    Dr Andrew Kerridge

  4. Bounding [AnO2]2+(An = U, Np) covalency by simulated O K-edge and An M-edge X-ray absorption near-edge spectroscopy

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Dr Andrew Kerridge

  5. Tailoring the pore size of expanded porphyrinoids for lanthanide selectivity

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Dr Andrew Kerridge

  6. The role of covalency in enhancing stability of Eu and Am complexes: a DFT comparison of BTP and BTPhen

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Dr Andrew Kerridge

  7. Does Reduction-Induced Isomerization of a Uranium(III) Aryl Complex Proceed via C–H Oxidative Addition and Reductive Elimination across the Uranium(II/IV) Redox Couple?

    Article • Inorganic Chemistry, June 2022, American Chemical Society (ACS)

    Dr Andrew Kerridge

  8. A theoretical investigation of uranyl covalencyviasymmetry-preserving excited state structures

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Dr Andrew Kerridge

  9. Photoluminescence of Pentavalent Uranyl Amide Complexes

    Article • Journal of the American Chemical Society, August 2021, American Chemical Society (ACS)

    Dr Andrew Kerridge

  10. Systematic Investigation of the Molecular and Electronic Structure of Thorium and Uranium Phosphorus and Arsenic Complexes

    Article • Inorganic Chemistry, June 2021, American Chemical Society (ACS)

    Dr Andrew Kerridge

  11. Photoluminescence of Pentavalent Uranyl Amide Complexes

    Article • May 2021, American Chemical Society (ACS)

    Dr Andrew Kerridge

  12. Photoluminescence of Pentavalent Uranyl Amide Complexes

    Article • May 2021, American Chemical Society (ACS)

    Dr Andrew Kerridge

  13. Structural, spectroscopic, and computational evaluations of cation–cation and halogen bonding interactions in heterometallic uranyl hybrid materials

    Article • Inorganic Chemistry Frontiers, January 2021, Royal Society of Chemistry

    Dr Andrew Kerridge

  14. Ab initio molecular dynamics studies of hydroxide coordination of alkaline earth metals and uranyl

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr Andrew Kerridge

  15. Decomposition of d- and f-Shell Contributions to Uranium Bonding from the Quantum Theory of Atoms in Molecules: Application to Uranium and Uranyl Halides

    Article • Inorganics, August 2018, MDPI AG

    Dr Andrew Kerridge

  16. Coordination Chemistry and QTAIM Analysis of Homoleptic Dithiocarbamate Complexes, M(S2CNiPr2)4 (M = Ti, Zr, Hf, Th, U, Np)

    Article • Inorganic Chemistry, August 2018, American Chemical Society (ACS)

    Dr Andrew Kerridge

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

    Article • The Journal of Physical Chemistry C, March 2018, American Chemical Society (ACS)

    Dr Andrew Kerridge

  18. Why Do Some Molecules Form Hydrates or Solvates?

    Article • Crystal Growth & Design, February 2018, American Chemical Society (ACS)

    Dr Andrew Kerridge

  19. How to Bend the Uranyl Cation via Crystal Engineering

    Article • Inorganic Chemistry, February 2018, American Chemical Society (ACS)

    Dr Andrew Kerridge

  20. Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study

    Article • CrystEngComm, January 2018, Royal Society of Chemistry

    Dr Andrew Kerridge

  21. Solubility prediction from first principles: a density of states approach

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Dr Andrew Kerridge

  22. Elucidation of the inverse trans influence in uranyl and its imido and carbene analogues via quantum chemical simulation

    Article • Chemical Communications, January 2018, Royal Society of Chemistry

    Dr Andrew Kerridge

  23. The inverse-trans-influence in tetravalent lanthanide and actinide bis(carbene) complexes

    Article • Nature Communications, February 2017, Nature

    Dr Andrew Kerridge, Dr David Mills

  24. Double Reduction of 4,4′-Bipyridine and Reductive Coupling of Pyridine by Two Thorium(III) Single-Electron Transfers

    Article • Chemistry - A European Journal, January 2017, Wiley

    Dr Andrew Kerridge, Dr David Mills

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

    Article • The Journal of Physical Chemistry C, January 2017, American Chemical Society (ACS)

    Dr Andrew Kerridge

  26. Ligand size dependence of U–N and U–O bond character in a series of uranyl hexaphyrin complexes: quantum chemical simulation and density based analysis

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Andrew Kerridge

  27. Quantification of f-element covalency through analysis of the electron density: insights from simulation

    Article • Chemical Communications, January 2017, Royal Society of Chemistry

    Dr Andrew Kerridge

  28. Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

    Article • Chemical Science, January 2017, Royal Society of Chemistry

    Dr Andrew Kerridge

  29. Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy

    Article • Nature Chemistry, December 2016, Nature

    Dr Andrew Kerridge, Dr David Mills

  30. 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

    Article • Journal of Nuclear Materials, December 2016, Elsevier

    Dr Andrew Kerridge

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

    Article • The Journal of Chemical Physics, November 2016, American Institute of Physics

    Dr Andrew Kerridge

  32. Concomitant Carboxylate and Oxalate Formation From the Activation of CO2by a Thorium(III) Complex

    Article • Chemistry - A European Journal, October 2016, Wiley

    Dr Andrew Kerridge, Dr David Mills

  33. Topological Study of Bonding in Aquo and Bis(triazinyl)pyridine Complexes of Trivalent Lanthanides and Actinides: Does Covalency Imply Stability?

    Article • Inorganic Chemistry, October 2016, American Chemical Society (ACS)

    Dr Andrew Kerridge

  34. 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

    Article • Polyhedron, September 2016, Elsevier

    Dr Andrew Kerridge

  35. U–O yl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation

    Article • Inorganic Chemistry, January 2016, American Chemical Society (ACS)

    Dr Andrew Kerridge

  36. Assessing covalency in equatorial U–N bonds: density based measures of bonding in BTP and isoamethyrin complexes of uranyl

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Andrew Kerridge

  37. Emergence of comparable covalency in isostructural cerium(iv)– and uranium(iv)–carbon multiple bonds

    Article • Chemical Science, January 2016, Royal Society of Chemistry

    Dr Andrew Kerridge

  38. White phosphorus activation by a Th(iii) complex

    Article • Dalton Transactions, January 2016, Royal Society of Chemistry

    Dr Andrew Kerridge, Dr David Mills

  39. Dithio- and Diselenophosphinate Thorium(IV) and Uranium(IV) Complexes: Molecular and Electronic Structures, Spectroscopy, and Transmetalation Reactivity

    Article • Inorganic Chemistry, December 2015, American Chemical Society (ACS)

    Dr Andrew Kerridge

  40. Assessing Covalency in Cerium and Uranium Hexachlorides: A Correlated Wavefunction and Density Functional Theory Study

    Article • Inorganics, November 2015, MDPI AG

    Dr Andrew Kerridge

  41. The Complete-Active-Space Self-Consistent-Field Approach and Its Application to Molecular Complexes of the f-Elements

    Article • February 2015, Wiley

    Dr Andrew Kerridge

  42. Yttrium Complexes of Arsine, Arsenide, and Arsinidene Ligands

    Article • Angewandte Chemie, February 2015, Wiley

    Dr Andrew Kerridge

  43. Yttrium Complexes of Arsine, Arsenide, and Arsinidene Ligands

    Article • Angewandte Chemie, February 2015, Wiley

    Dr Andrew Kerridge

  44. Neptunyl(vi) centred visible LMCT emission directly observable in the presence of uranyl(vi)

    Article • Chemical Communications, January 2015, Royal Society of Chemistry

    Dr Andrew Kerridge, Dr Louise S Natrajan

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

    Article • Dalton Transactions, January 2015, Royal Society of Chemistry

    Dr Andrew Kerridge

  46. Chemical Bonding of Lanthanides and Actinides

    Article • May 2014, Wiley

    Dr Andrew Kerridge

  47. f-Orbital covalency in the actinocenes (An = Th–Cm): multiconfigurational studies and topological analysis

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr Andrew Kerridge

  48. Optical excitation of MgO nanoparticles; a computational perspective

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Andrew Kerridge

  49. A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Andrew Kerridge

  50. Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Dr Andrew Kerridge

  51. Emission spectroscopy of uranium(iv) compounds: a combined synthetic, spectroscopic and computational study

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Dr Andrew Kerridge, Dr Jamie Platts, Dr Louise S Natrajan

  52. Quantum Chemical Studies of the Hydration of Sr2+ in Vacuum and Aqueous Solution

    Article • Chemistry - A European Journal, March 2011, Wiley

    Dr Andrew Kerridge

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

    Article • Dalton Transactions, January 2011, Royal Society of Chemistry

    Dr Andrew Kerridge

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

    Article • Comptes Rendus Chimie, June 2010, Cellule MathDoc/CEDRAM

    Dr Andrew Kerridge

  55. 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)

    Article • The Journal of Physical Chemistry A, July 2009, American Chemical Society (ACS)

    Dr Andrew Kerridge

  56. Is Cerocene Really a Ce(III) Compound? All-Electron Spin−Orbit Coupled CASPT2 Calculations on M(η8-C8H8)2(M = Th, Pa, Ce)

    Article • The Journal of Physical Chemistry A, March 2009, American Chemical Society (ACS)

    Dr Andrew Kerridge

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

    Article • Dalton Transactions, January 2009, Royal Society of Chemistry

    Dr Andrew Kerridge, Professor jennifer C Green

  58. Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc

    Article • Physical Review B, May 2008, American Physical Society (APS)

    Dr Andrew Kerridge

  59. Molecular Thin Films: A New Type of Magnetic Switch

    Article • Advanced Materials, November 2007, Wiley

    Dr Andrew Kerridge

  60. Electron dynamics in quantum gate operation

    Article • Journal of Physics Condensed Matter, June 2007, Institute of Physics Publishing

    Dr Andrew Kerridge

  61. Time dependent quantum simulations of two-qubit gates based on donor states in silicon

    Article • Journal of Physics Condensed Matter, May 2006, Institute of Physics Publishing

    Dr Andrew Kerridge

  62. Erratum: Importance of Quantum Tunneling in Vacancy-Hydrogen Complexes in Diamond [Phys. Rev. Lett. 95 , 105502 (2005)]

    Article • Physical Review Letters, November 2005, American Physical Society (APS)

    Dr Andrew Kerridge

  63. Importance of Quantum Tunneling in Vacancy-Hydrogen Complexes in Diamond

    Article • Physical Review Letters, September 2005, American Physical Society (APS)

    Dr Andrew Kerridge

  64. Quantum behaviour of hydrogen and muonium in vacancy-containing complexes in diamond

    Article • Journal of Physics Condensed Matter, November 2004, Institute of Physics Publishing

    Dr Andrew Kerridge