Items where Author is "Kerridge, Andrew"

Journal Article

Kaltsoyannis, Nikolas and Kerridge, Andrew (2024) Understanding covalency in molecular f-block compounds from the synergy of spectroscopy and quantum chemistry. Nature Reviews Chemistry, 8 (9). pp. 701-712. ISSN 2397-3358

Stanistreet-Welsh, Kurtis and Kerridge, Andrew (2024) Quantifying Covalency and Environmental Effects in RASSCF-Simulated O K-Edge XANES of Uranyl. Inorganic Chemistry, 63 (32). pp. 15115-15126. ISSN 0020-1669

Malcomson, Thomas and Edwards-Yates, Lewis and Kerridge, Andrew (2023) Tailoring the Pore Size of Expanded Porphyrinoids for Lanthanide Selectivity. RSC Advances, 13 (41). pp. 28426-28433. ISSN 2046-2069

Stanistreet-Welsh, Kurtis and Kerridge, Andrew (2023) Bounding [AnO 2 ] 2+ (An = U, Np) covalency by simulated O K-edge and An M-edge X-ray absorption near-edge spectroscopy †. Physical Chemistry Chemical Physics, 25 (35). pp. 23753-23760. ISSN 1463-9076

Fryer-Kanssen, Izaak and Malcomson, Thomas and Austin, Jonathan and Kerridge, Andrew (2023) The role of covalency in enhancing stability of Eu and Am complexes : a DFT comparison of BTP and BTPhen †. Physical Chemistry Chemical Physics, 25 (29). pp. 19453-19461. ISSN 1463-9076

Rungthanaphatsophon, Pokpong and Stanistreet-Welsh, Kurtis and Ward, Robert J. and Kelley, Steven P. and Lukens, Wayne W. and Kerridge, Andrew and Walensky, Justin R. (2023) Structure of Uranium(V) Methyl and Uranium(IV) Ylide Complexes. Organometallics, 42 (12). pp. 1404-1410. ISSN 0276-7333

Armstrong, Craig G. and Potter, Mark and Malcomson, Thomas and Hogue, Ross W. and Armstrong, Sapphire McNeil and Kerridge, Andrew and Toghill, Kathryn (2022) Exploring the Electrochemistry of Iron Dithiolene and Its Potential for Electrochemical Homogeneous Carbon Dioxide Reduction. ChemElectroChem, 9 (17): e202200610. e202200610. ISSN 2196-0216

Boreen, Michael A. and Ye, Christopher Z. and Kerridge, Andrew and McCabe, Karl N. and Skeel, Brighton A. and Maron, Laurent and Arnold, John (2022) 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? Inorganic Chemistry, 61 (23). pp. 8955-8965. ISSN 0020-1669

Ortu, Fabrizio and Randall, Simon and Moulding, David and Woodward, Adam and Kerridge, Andrew and Meyer, Karsten and La Pierre, Henry S. and Natrajan, Louise S. (2021) Photoluminescence of Pentavalent Uranyl Amide Complexes. Journal of the American Chemical Society, 143 (33): 13194. 13184–13194. ISSN 0002-7863

Tarlton, Michael L. and Fajen, O. Jonathan and Kelley, Steven P. and Kerridge, Andrew and Malcomson, Thomas and Morrison, Thomas L. and Shores, Matthew P. and Xhani, Xhensila and Walensky, Justin R. (2021) Systematic Investigation of the Molecular and Electronic Structure of Thorium and Uranium Phosphorus and Arsenic Complexes. Inorganic Chemistry, 60 (14). pp. 10614-10630. ISSN 0020-1669

Cervini, Luca and Lynes, Olivia D. and Akien, Geoffrey R. and Kerridge, Andrew and Barrow, Nathan S. and Griffin, John M. (2019) Factors affecting the nucleus-independent chemical shift in NMR studies of microporous carbon electrode materials. Energy Storage Materials, 21. pp. 335-346. ISSN 2405-8297

Lynes, Olivia and Austin, Jonathan and Kerridge, Andrew (2019) Ab initio molecular dynamics studies of hydroxide coordination of alkaline earth metals and uranyl. Physical Chemistry Chemical Physics, 21 (25). pp. 13809-13820. ISSN 1463-9076

Su, Jing and Batista, Enrqiue R. and Boland, Kevin S. and Bone, Sharon E. and Bradley, Joseph A. and Cary, Samantha K. and Clark, David L. and Conradson, Steven D. and Ditter, Alex S. and Kaltsoyannis, Nikolas and Keith, Jason M. and Kerridge, Andrew and Kozimor, Stosh A. and Loble, Matthias W. and Martin, Richard L. and Minasian, Stefan G. and Mocko, Veronika and La Pierre, Henry S. and Seidler, Gerald T. and Shuh, David K. and Wilkerson, Marianne P. and Wolfsberg, Laura E. and Yang, Ping (2018) Energy-Degeneracy-Driven Covalency in Actinide Bonding. Journal of the American Chemical Society, 140. pp. 17977-17984. ISSN 0002-7863

Carter, Korey and Kalaj, Mark and Kerridge, Andrew and Cahill, Christopher (2018) Probing Hydrogen and Halogen-Oxo Interactions in Uranyl Coordination Polymers : A Combined Crystallographic and Computational Study. CrystEngComm, 20 (34). pp. 4916-4925. ISSN 1466-8033

Fryer-Kanssen, Izaak and Kerridge, Andrew (2018) Elucidation of the inverse trans influence in uranyl, its imido and carbene analogues via quantum chemical simulation. Chemical Communications, 54 (70). pp. 9761-9764. ISSN 1359-7345

Tanti, J. and Lincoln, M. and Kerridge, Andrew (2018) Decomposition of d- and f-shell contributions to uranium bonding from the quantum theory of atoms in molecules: Application to uranium and uranyl halides. Inorganics, 6 (3): 88. ISSN 2304-6740

Boothroyd, Simon and Kerridge, Andrew and Broo, Anders and Buttar, David and Anwar, Jamshed (2018) Solubility prediction from first principles: a density of states approach. Physical Chemistry Chemical Physics, 20 (32). pp. 20981-20987. ISSN 1463-9076

Wellington, Joseph P. W. and Tegner, Bengt and Collard, Jonathan and Kerridge, Andrew and Kaltsoyannis, Nikolas (2018) Oxygen Vacancy Formation and Water Adsorption on Reduced AnO2 {111}, {110} and {100} Surfaces (An = U, Pu); A Computational Study. The Journal of Physical Chemistry C, 122 (13). pp. 7149-7165. ISSN 1932-7447

Boothroyd, Simon and Kerridge, Andrew and Broo, Anders and Buttar, David and Anwar, Jamshed (2018) Why Do Some Molecules Form Hydrates or Solvates? Crystal Growth and Design, 18 (3). pp. 1903-1908. ISSN 1528-7483

Carter, Korey and Kalaj, Mark and Kerridge, Andrew and Ridenour, J. August and Cahill, Christopher (2018) How to Bend the Uranyl Cation via Crystal Engineering. Inorganic Chemistry, 57 (5). pp. 2714-2723. ISSN 0020-1669

Gregson, Matthew and Lu, Erli and Mills, David P. and Tuna, Floriana and McInnes, Eric J.L. and Hennig, Christoph and Scheinost, Andreas C. and McMaster, Jonathan and Lewis, William and Blake, Alexander J. and Kerridge, Andrew and Liddle, Stephen T. (2018) Erratum : Author Correction: The inverse-trans-influence in tetravalent lanthanide and actinide bis(carbene) complexes (Nature communications (2017) 8 (14137)). Nature Communications, 9: 16178. ISSN 2041-1723

Behrle, Andrew and Myers, A and Rungthanaphatsophon, Pokpong and Kerridge, Andrew and Walensky, Justin (2018) Coordination Chemistry and QTAIM Analysis of Homoleptic Dithiocarbamate Complexes, M(S2CNiPr2)4, M = Ti, Zr, Hf, Th, U, Np. Inorganic Chemistry, 57 (17). pp. 10518-10524. ISSN 0020-1669

Beekmeyer, Reece and Parkes, Micheal A. and Ridgwell, Luke and Riley, Jamie W and Chen, Jiawen and Feringa, Ben L. and Kerridge, Andrew and Fielding, Helen H. (2017) Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase. Chemical Science, 8 (6141). pp. 6141-6148. ISSN 2041-6520

Kerridge, Andrew (2017) Quantification of f-element covalency through analysis of the electron density : insights from simulation. Chemical Communications, 53 (50). pp. 6685-6695. ISSN 1359-7345

Formanuik, Alasdair and Ana-Maria, Ariciu and Ortu, Fabrizio and Beekmeyer, Reece and Kerridge, Andrew and Tuna, Floriana and McInnes, Eric and Mills, David (2017) Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy. Nature Chemistry, 9 (6). pp. 578-583. ISSN 1755-4330

Di Pietro, Poppy and Kerridge, Andrew (2017) 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. Physical Chemistry Chemical Physics, 19 (11). pp. 7546-7559. ISSN 1463-9076

Formanuik, Alasdair and Ortu, Fabrizio and Liu, Jingjing and Lydia, Nodaraki and Tuna, Floriana and Kerridge, Andrew and Mills, David (2017) Double Reduction of 4,4′-Bipyridine and Reductive Coupling of Pyridine by Two Thorium(III) Single-Electron Transfers. Chemistry - A European Journal, 23 (10). pp. 2290-2293. ISSN 0947-6539

Gregson, Matthew and Lu, Erli and Mills, David and Tuna, Floriana and McInnes, Eric and Hennig, Cristoph and Scheinost, Andreas and McMaster, Jonathan and Lewis, William and Blake, Alexander and Kerridge, Andrew and Liddle, Stephen (2017) The inverse-trans-influence in tetravalent lanthanide and actinide bis(carbene) complexes. Nature Communications, 8: 14137. ISSN 2041-1723

Tegner, Bengt and Molinari, Marco and Kerridge, Andrew and Parker, SC and Kaltsoyannis, Nikolas (2017) Water Adsorption on AnO 2 {111}, {110} and {100} Surfaces (An = U, Pu); A DFT+U Study. The Journal of Physical Chemistry C, 121 (3). pp. 1675-1682. ISSN 1932-7447

Wellington, Joseph P. W. and Kerridge, Andrew and Austin, Jonathan and Kaltsoyannis, Nikolas (2016) 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. Journal of Nuclear Materials, 482. pp. 124-134. ISSN 0022-3115

Makkos, Eszter and Kerridge, Andrew and Austin, Jonathan and Kaltsoyannis, Nikolas (2016) Ionic adsorption on the brucite (0001) surface : a periodic electrostatic embedded cluster method study. Journal of Chemical Physics, 145: 204708. ISSN 0021-9606

Formanuik, Alasdair and Ortu, Fabrizio and Inman, Christopher and Kerridge, Andrew and Castro, Ludovic and Maron, Laurent and Mills, David (2016) Concomitant Carboxylate and Oxalate Formation From the Activation of CO2 by a Thorium(III) Complex. Chemistry - A European Journal. ISSN 0947-6539

Fryer-Kanssen, Izaak and Austin, Jonathan and Kerridge, Andrew (2016) Topological study of bonding in aquo and bis(triazinyl)pyridine complexes of trivalent lanthanides and actinides : does covalency imply stability? Inorganic Chemistry, 55 (20). pp. 10034-10042. ISSN 0020-1669

Wellington, Joseph P. W. and Kerridge, Andrew and Kaltsoyannis, Nikolas (2016) 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. Polyhedron, 116. pp. 57-63. ISSN 0277-5387

Di Pietro, Poppy and Kerridge, Andrew (2016) Assessing covalency in equatorial U-N bonds : density based measures of bonding in BTP and isoamethyrin complexes of uranyl. Physical Chemistry Chemical Physics, 18 (25). pp. 16830-16839. ISSN 1463-9076

Gregson, Matthew and Lu, Erli and McInnes, Eric and Hennig, Cristoph and Scheinost, Andreas and McMaster, Jonathan and Lewis, William and Blake, Alexander and Kerridge, Andrew and Liddle, Stephen (2016) Emergence of comparable covalency in isostructural cerium(IV)– and uranium(IV)–carbon multiple bonds. Chemical Science, 7 (5). pp. 3286-3297. ISSN 2041-6520

Formanuik, Alasdair and Ortu, Fabrizio and Beekmeyer, Reece and Kerridge, Andrew and Adams, Ralph and Mills, David (2016) White phosphorus activation by a Th(III) complex. Dalton Transactions, 45 (6). pp. 2390-2393. ISSN 1477-9226

Di Pietro, Poppy and Kerridge, Andrew (2016) U−Oyl stretching vibrations as a quantitative measure of the equatorial bond covalency in uranyl complexes : a quantum-chemical investigation. Inorganic Chemistry, 55 (2). pp. 573-583. ISSN 0020-1669

Behrle, Andrew and Kerridge, Andrew and Walensky, Justin (2015) Dithio- and Diselenophosphinate Thorium(IV) and Uranium(IV) complexes : molecular and electronic structure, spectroscopy, and transmetalation reactivity. Inorganic Chemistry, 54 (24). pp. 11625-11636. ISSN 0020-1669

Kerridge, Andrew and Woodall, Sean and Natrajan, Louise S. and Kaden, Peter (2015) Understanding and advancing the coordination and redox chemistry of the actinides. Nuclear Future, 11. ISSN 1745-2058

Beekmeyer, Reece and Kerridge, Andrew (2015) Assessing covalency in Cerium and Uranium hexachlorides : a correlated wavefunction and density functional theory study. Inorganics, 3 (4). pp. 482-499. ISSN 2304-6740

Woodall, Sean and Swinburne, Adam N. and Ial Banik, Nidhu and Kerridge, Andrew and Di Pietro, Poppy and Adam, Christian and Kaden, Peter and Natrajan, Louise S. (2015) Neptunyl(VI) centred visible LMCT emission directly observable in the presence of uranyl(VI). Chemical Communications, 51 (25). pp. 5402-5405. ISSN 1359-7345

Pugh, Thomas and Kerridge, Andrew and Layfield, Richard (2015) Yttrium complexes of Arsine, Arsenide, and Arsinidene Ligands. Angewandte Chemie International Edition, 54 (14). pp. 4255-4258. ISSN 1433-7851

Makkos, Eszter and Kerridge, Andrew and Kaltsoyannis, Nikolas (2015) The importance of second shell effects in the simulation of hydrated Sr2+ hydroxide complexes. Dalton Transactions, 44 (25). pp. 11572-11581. ISSN 1477-9226

Wobbe, Milena C. C. and Kerridge, Andrew and Zwijnenburg, Martijn A. (2014) Optical excitation of MgO nanoparticles : a computational perspective. Physical Chemistry Chemical Physics, 16 (40). pp. 22052-22061. ISSN 1463-9076

Kerridge, Andrew (2014) f-Orbital covalency in the actinocenes (An = Th-Cm) : multiconfigurational studies and topological analysis. RSC Advances, 4 (24). pp. 12078-12086. ISSN 2046-2069

Kerridge, Andrew (2013) Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu) : a combined CASSCF and topological study. Dalton Transactions, 42 (46). pp. 16428-16436. ISSN 1477-9226

Hashem, Emtithal and Swinburne, Adam N. and Schulzke, Carola and Evans, Rachel C. and Platts, James A. and Kerridge, Andrew and Natrajan, Louise S. and Baker, Robert J. (2013) Emission spectroscopy of uranium(IV) compounds : a combined synthetic, spectroscopic and computational study. RSC Advances, 3 (13). pp. 4350-4361. ISSN 2046-2069

Kerridge, Andrew (2013) A RASSCF study of free base, magnesium and zinc porphyrins : accuracy versus efficiency. Physical Chemistry Chemical Physics, 15 (6). pp. 2197-2209. ISSN 1463-9076

Kerridge, Andrew and Kaltsoyannis, Nikolas (2011) The coordination of Sr2+ by hydroxide : a density functional theoretical study. Dalton Transactions, 40 (42). pp. 11258-11266. ISSN 1477-9226

Kerridge, Andrew and Kaltsoyannis, Nikolas (2011) Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution. Chemistry - A European Journal, 17 (18). pp. 5060-5067. ISSN 0947-6539

Kerridge, Andrew and Kaltsoyannis, Nikolas (2010) All-electron CASPT2 study of Ce(eta(8)-C8H6)(2). Comptes Rendus Chimie, 13 (6-7). pp. 853-859. ISSN 1631-0748

Kaltsoyannis, Nikolas and Coates, Rosemary and Kerridge, Andrew (2009) Multiconfigurational studies of organometallic cerium compounds. Abstracts of Papers of the American Chemical Society, 238. ISSN 0065-7727

Coates, Rosemary and Coreno, Marcello and DeSimone, Monica and Green, Jennifer C. and Kaltsoyannis, Nikolas and Kerridge, Andrew and Narband, Naima and Sella, Andrea (2009) A mystery solved? : photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3+. Dalton Transactions, 2009 (30). pp. 5943-5953. ISSN 1477-9226

Kerridge, Andrew and Kaltsoyannis, Nikolas (2009) Are the ground states of the later actinocenes multiconfigurational? : all-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)(2) (An = Th, U, Pu, Cm). Journal of Physical Chemistry A, 113 (30). pp. 8737-8745. ISSN 1089-5639

Kerridge, Andrew and Coates, Rosemary and Kaltsoyannis, Nikolas (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). Journal of Physical Chemistry A, 113 (12). pp. 2896-2905. ISSN 1089-5639

Heutz, Sandrine and Mitra, Chiranjib and Wu, Wei and Fisher, Andrew J. and Kerridge, Andrew and Stoneham, Marshall and Harker, Tony H. and Gardener, Julie and Tseng, Hsiang-Han and Jones, Tim S. and Renner, Christoph and Aeppli, Gabriel (2007) Molecular thin films : a new type of magnetic switch. Advanced Materials, 19 (21). pp. 3618-3622. ISSN 0935-9648

Shaw, M. J. and Briddon, P. R. and Goss, J. P. and Rayson, M. J. and Kerridge, Andrew and Harker, A. H. and Stoneham, A. M. (2005) Erratum: Importance of quantum tunneling in vacancy-hydrogen complexes in diamond (vol 95, pg 105502 2005). Physical review letters, 95 (21): 219901. ISSN 0031-9007

Shaw, M. J. and Briddon, P. R. and Goss, J. P. and Rayson, M. J. and Kerridge, Andrew and Harker, A. H. and Stoneham, A. M. (2005) Importance of quantum tunneling in vacancy-hydrogen complexes in diamond. Physical review letters, 95 (10): 105502. ISSN 0031-9007

Kerridge, Andrew and Harker, A. H. and Stoneham, A. M. (2004) Quantum behaviour of hydrogen and muonium in vacancy-containing complexes in diamond. Journal of Physics: Condensed Matter, 16 (47). pp. 8743-8751. ISSN 0953-8984

Contribution in Book/Report/Proceedings

Kerridge, Andrew (2022) Computational Aspects of f-Element Chemistry. In: The Lanthanides and Actinides :. World Scientific, pp. 549-574. ISBN 9781800610156

Kozimor, Stosh A. and Bone, Sharon E. and Cary, Samantha K. and Clark, David L. and Ditter, Alex S. and Cross, Justin N. and Löble, Matthias W. and Kerridge, Andrew and Kaltsoyannis, Nikolas and Minasian, Stefan G. and Mocko, Veronika and La Pierre, Henry S. and Olson, Angela C. and Scott, Brian L. and E Steiber, S. Chantal and Stein, Benjamin W. and Su, Jing and Shuh, David K. and Wilkerson, Marianne P. and Yang, Ping (2018) Evaluating covalency for plutonium and the other F-elements. In: Plutonium Futures: The Science 2018 :. American Nuclear Society, USA, pp. 322-325. ISBN 9780894487477

Kerridge, Andrew (2015) The complete-active-space self-consistent-field approach and its application to molecular complexes of the f-elements. In: Computational methods in lanthanide and actinide chemistry :. Wiley, Chichester, pp. 121-144. ISBN 9781118688311

Kaltsoyannis, Nikolas and Kerridge, Andrew (2014) Chemical bonding of lanthanides and actinides. In: The chemical bond : chemical bonding across the periodic table. Wiley, Weinheim, Germany, pp. 337-356. ISBN 9783527333158

Thesis

Stanistreet-Welsh, Kurtis and Kerridge, Andrew (2024) Multiconfigurational Simulations of X-ray Absorption Spectroscopy : Insights into Actinyl Covalency. PhD thesis, Lancaster University.

Armstrong, Sapphire and Kerridge, Andrew (2022) Investigating Covalency in Uranyl and its Complexes via Exploration of Electronic Excited States. PhD thesis, Lancaster University.

Walsh, Daniel and Griffin, John and Kerridge, Andrew (2021) Quantum chemical and analytical investigations of radionuclide adsorption. Masters thesis, Lancaster University.

Carruthers, James and Anwar, Jamshed and Kerridge, Andrew (2021) Solubility Prediction From First Principles. PhD thesis, Lancaster University.

Freeman, Tom and Kerridge, Andrew and Peach, Michael (2020) Characterisation of the trans-influence, and its inverse. Masters thesis, Lancaster University.

Lynes, Olivia and Kerridge, Andrew and Austin, Jonathan (2019) ab initio Molecular Dynamics Simulations of Storage Pond Radionuclides and Related ions. PhD thesis, Lancaster University.

Boothroyd, Simon and Anwar, Jamshed and Kerridge, Andrew (2018) Phase equilibria from molecular simulation. PhD thesis, Lancaster University.

Fryer-Kanssen, Izaak and Kerridge, Andrew and Austin, Jonathan (2017) Advancing solvent extraction technology for improved management of contaminated liquors. PhD thesis, Lancaster University.