A 3D Organically Synthesised Porous Carbon Material for Lithium Ion Batteries

Zhao, Z., Das, S., Xing, G., Fayon, P. C., Heasman, P., Jay, M., Bailey, S. W. D., Lambert, C. J., Yamada, H., Wakihara, T., Trewin, A. E., Ben, T., Qiu, S. & Valtchev, V., 10/09/2018, In: Angewandte Chemie International Edition. 57, 37, p. 11952-11956 5 p.

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A new water... Na+ coordination motif in an unexpected diatrizoic acid disodium salt crystal form

Fucke, K., Peach, M. J. G., Howard, J. A. K. & Steed, J. W., 2012, In: Chemical Communications. 48, 79, p. 9822-9824 3 p.

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A proposal for a drug product Manufacturing Classification System (MCS) for oral solid dosage forms

Leane, M., Pitt, K., Reynolds, G. & Anwar, J., 01/2015, In: Pharmaceutical Development and Technology. 20, 1, p. 12-21 10 p.

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

Kerridge, A., 14/02/2013, In: Physical Chemistry Chemical Physics. 15, 6, p. 2197-2209 13 p.

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Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy

Formanuik, A., Ana-Maria, A., Ortu, F., Beekmeyer, R., Kerridge, A., Tuna, F., McInnes, E. & Mills, D., 06/2017, In: Nature Chemistry. 9, 6, p. 578-583 6 p.

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Amorphous PAF-1: guiding the rational design of ultraporous materials

Thomas, J. M. H. & Trewin, A., 28/08/2014, In: The Journal of Physical Chemistry C. 118, 34, p. 19712-19722 11 p.

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Anionic silicate organic frameworks constructed from hexacoordinate silicon centres

Roeser, J., Prill, D., Bojdys, M. J., Fayon, P., Trewin, A., Fitch, A. N., Schmidt, M. U. & Thomas, A., 1/10/2017, In: Nature Chemistry. 9, 10, p. 977-982 6 p.

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Artificial Synthesis of Conjugated Microporous Polymers via Sonogashira-Hagihara Coupling

Thomas, J. M. H., Mollart, C., Turner, L., Heasman, P., Fayon, P. & Trewin, A., 20/08/2020, In: Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry). 124, 33, p. 7318-7326 9 p.

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Assessing covalency in Cerium and Uranium hexachlorides: a correlated wavefunction and density functional theory study

Beekmeyer, R. & Kerridge, A., 9/11/2015, In: Inorganics. 3, 4, p. 482-499 18 p.

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

Di Pietro, P. & Kerridge, A., 7/07/2016, In: Physical Chemistry Chemical Physics. 18, 25, p. 16830-16839 10 p.

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Assessment of tuning methods for enforcing approximate energy linearity in range-separated hybrid functionals

Gledhill, J., Peach, M. & Tozer, D. J., 8/10/2013, In: Journal of Chemical Theory and Computation. 9, 10, p. 4414-4420 7 p.

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Bespoke force field for simulating the molecular dynamics of porous organic cages

Holden, D., Jelfs, K. E., Cooper, A. I., Trewin, A. & Willock, D. J., 9/08/2012, In: The Journal of Physical Chemistry C. 116, 31, p. 16639-16651 13 p.

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Breaching the skin barrier - Insights from molecular simulation of model membranes

Notman, R. & Anwar, J., 02/2013, In: Advanced Drug Delivery Reviews. 65, 2, p. 237-250 14 p.

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Collective displacements in a molecular crystal polymorphic transformation

Zahn, D. & Anwar, J., 2013, In: RSC Advances. 31, p. 12810-12815 6 p.

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Conceptual, self-assembling graphene nanocontainers

Boothroyd, S. & Anwar, J., 30/06/2015, In: Nanoscale. 5 p.

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Concomitant Carboxylate and Oxalate Formation From the Activation of CO2 by a Thorium(III) Complex

Formanuik, A., Ortu, F., Inman, C., Kerridge, A., Castro, L., Maron, L. & Mills, D., 27/10/2016, (E-pub ahead of print) In: Chemistry - A European Journal.

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Density functional theory and its applications

Tozer, D. J. & Peach, M. J. G., 28/07/2014, In: Physical Chemistry Chemical Physics. 16, 28, p. 14333 1 p.

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Directing self-assembly to grow adaptive physical structures

Blaney, A., Dunn, N. S., Alexander, J. M., Richards, D., Rennie, A. E. W. & Anwar, J., 8/02/2017, In: International Journal of Rapid Manufacturing. 6, 2-3, p. 114-133 20 p.

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Dithio- and Diselenophosphinate Thorium(IV) and Uranium(IV) complexes: molecular and electronic structure, spectroscopy, and transmetalation reactivity

Behrle, A., Kerridge, A. & Walensky, J., 21/12/2015, In: Inorganic Chemistry. 54, 24, p. 11625-11636 12 p.

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Effect of natural sunflower oil and its components on the skin permeability to water and some drugs

Ghonaim, H. M., Noro, M. G. & Anwar, J., 2014, In: International Journal of Pharmacy and Pharmaceutical Sciences. 6, Supplement 1, p. 630-636 7 p.

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Effect of oils and their components on the water permeability of the skin

Ghonaim, H. M., Noro, M. G. & Anwar, J., 08/2012, In: International Journal of Cosmetic Science. 34, 4, p. 369-369 1 p.

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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

Wellington, J. P. W., Kerridge, A., Austin, J. & Kaltsoyannis, N., 15/12/2016, In: Journal of Nuclear Materials. 482, p. 124-134 11 p.

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

Fryer-Kanssen, I. & Kerridge, A., 11/09/2018, In: Chemical Communications. 54, 70, p. 9761-9764 4 p.

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Emergence of comparable covalency in isostructural cerium(IV)– and uranium(IV)–carbon multiple bonds

Gregson, M., Lu, E., McInnes, E., Hennig, C., Scheinost, A., McMaster, J., Lewis, W., Blake, A., Kerridge, A. & Liddle, S., 1/05/2016, In: Chemical Science. 7, 5, p. 3286-3297 12 p.

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

Hashem, E., Swinburne, A. N., Schulzke, C., Evans, R. C., Platts, J. A., Kerridge, A., Natrajan, L. S. & Baker, R. J., 7/04/2013, In: RSC Advances. 3, 13, p. 4350-4361 12 p.

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

Kerridge, A., 2014, In: RSC Advances. 4, 24, p. 12078-12086 9 p.

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Fractional electron loss in approximate DFT and Hartree–Fock theory

Peach, M. J. G., Tozer, D. J., Teale, A. M. & Helgaker, T., 10/11/2015, In: Journal of Chemical Theory and Computation. 11, 11, p. 5262-5268 7 p.

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Gas diffusion in a porous organic cage: analysis of dynamic pore connectivity using molecular dynamics simulations

Holden, D., Jelfs, K. E., Trewin, A., Willock, D. J., Haranczyk, M. & Cooper, A. I., 19/06/2014, In: The Journal of Physical Chemistry C. 118, 24, p. 12734–12743 10 p.

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High Uptake and Fast Transportation of LiPF₆ in a Porous Aromatic Framework for Solid-State Li-Ion Batteries

Zou, J., Trewin, A., Ben, T. & Qiu, S., 7/01/2020, In: Angewandte Chemie - International Edition. 59, 2, p. 769-774 6 p.

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How to Bend the Uranyl Cation via Crystal Engineering

Carter, K., Kalaj, M., Kerridge, A., Ridenour, J. A. & Cahill, C., 5/03/2018, In: Inorganic Chemistry. 57, 5, p. 2714-2723 10 p.

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Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions

Davidchack, R. L., Handal, R., Anwar, J. & Brukhno, A. V., 07/2012, In: Journal of Chemical Theory and Computation. 8, 7, p. 2383-2390 8 p.

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Improving the efficiency and stability of perovskite solar cells using π-conjugated aromatic additives with differing hydrophobicities †

Wang, R., Altujjar, A., Zibouche, N., Wang, X., Spencer, B. F., Jia, Z., Thomas, A. G., Mokhtar, M. Z., Cai, R., Haigh, S. J., Saunders, J. M., Islam, M. S. & Saunders, B. R., 1/06/2023, In: Energy and Environmental Science. 16, 6, p. 2646-2657 12 p.

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

Makkos, E., Kerridge, A., Austin, J. & Kaltsoyannis, N., 1/12/2016, In: Journal of Chemical Physics. 145, 13 p., 204708.

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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

Di Pietro, P. & Kerridge, A., 21/03/2017, In: Physical Chemistry Chemical Physics. 19, 11, p. 7546-7559 14 p.

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Lithium-Ion Uptake and Diffusion in a Family of Organically Synthesized Porous Carbon

Heasman, P., Varley, E. & Trewin, A., 16/06/2022, In: Energy and Fuels. 36, 12, p. 6560-6568 9 p.

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Modelling analysis of the structure and porosity of covalent triazine-based frameworks

Reece, C., Willock, D. J. & Trewin, A., 14/01/2015, In: Physical Chemistry Chemical Physics. 17, 2, p. 817-823 7 p.

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Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids

Jiang, S., Jelfs, K., Holden, D., Hasell, T., Chong, S., Haranczyk, M., Trewin, A. & Cooper, A., 2013, In: Journal of the American Chemical Society. 135, 47, p. 17818-17830 13 p.

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Molecular excited states from the SCAN functional

Tozer, D. J. & Peach, M. J. G., 04/2018, In: Molecular Physics. 116, 11, p. 1504-1511 8 p.

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Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants

Cheng, C. Y., Ryley, M. S., Peach, M., Tozer, D. J., Helgaker, T. & Teale, A. M., 2015, In: Molecular Physics. 113, 13-14, p. 1937-1951 15 p.

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Molecular self-assembly and clustering in nucleation processes: general discussion

Price, S., Veesler, S., Pan, H., Lewtas, K., Smets, M., Rimez, B., Myerson, A., Hughes, C., Hare, A., Zhang, F., Meekes, H., Mazzotti, M., Rosbottom, I., Khamar, D., van den Ende, J., Fabian, L., Black, S., Taulelle, F., Gich, M., Vekilov, P., & 19 othersToroz, D., Bertran, C. A., Sefcik, J., Schroeder, S., Booth, S., Rasmuson, A., Breynaert, E., Simone, E., Hammond, R., Sear, R., de Yoreo, J., Davey, R., Anwar, J., Ristic, R., Camacho Corzo, D. M., Roberts, K., Harris, K., Colfen, H. & Turner, T., 2015, In: Faraday Discussions. 179, p. 155-97 43 p.

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Nanocrystal preparation: low-energy precipitation method revisited

Khan, S., de Matas, M., Jiwen, Z. & Anwar, J., 2/05/2013, In: Crystal Growth and Design. 13, 7, p. 2766-2777 12 p.

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Nanocrystal recovery by use of carrier particles

Khan, S., de Matas, M., Plakkot, S. & Anwar, J., 03/2014, In: Crystal Growth and Design. 14, 3, p. 1003-1009 7 p.

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Neptunyl(VI) centred visible LMCT emission directly observable in the presence of uranyl(VI)

Woodall, S., Swinburne, A. N., Ial Banik, N., Kerridge, A., Di Pietro, P., Adam, C., Kaden, P. & Natrajan, L. S., 28/03/2015, In: Chemical Communications. 51, 25, p. 5402-5405 4 p.

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New 3D supramolecular Zn(II)-coordinated self-assembled organic networks

Lim, Z. B., Li, H., Sun, S., Lek, J. Y., Trewin, A., Lam, Y. M. & Grimsdale, A. C., 7/04/2012, In: Journal of Materials Chemistry. 22, 13, p. 6218-6231 14 p.

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Novel self-assembled 2D networks based on zinc metal ion co-ordination: synthesis and comparative study with 3D networks

Rajwar, D., Liu, X., Lim, Z. B., Cho, S. J., Chen, S., Thomas, J. M. H., Trewin, A., Lam, Y. M., Sum, T. C. & Grimsdale, A. C., 2014, In: RSC Advances. 4, 34, p. 17680-17693 14 p.

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On the evaluation of the non-interacting kinetic energy in density functional theory

Peach, M. J. G., Griffiths, D. G. J. & Tozer, D. J., 14/04/2012, In: Journal of Chemical Physics. 136, 14, 7 p., ARTN 144101.

Research output: Contribution to Journal/Magazine › Journal article › peer-review