Porous Organic Materials: Strategic Design and Structure-Function Correlation

Das, S., Heasman, P., Ben, T. & Qiu, S., 8/02/2017, In: Chemical Reviews. 117, 3, p. 1515-1563 49 p.

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

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.

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

Preparation and characterisation of a simple 3-component model skin membrane

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

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

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.

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

One-Year Water-Stable and Porous Bi(III) Halide Semiconductor with Broad-Spectrum Antibacterial Performance

Azmy, A., Zhao, X., Angeli, G. K., Welton, C., Raval, P., Wojtas, L., Zibouche, N., Manjunatha Reddy, G. N., Trikalitis, P. N., Cai, J. & Spanopoulos, I., 13/09/2023, In: ACS Applied Materials and Interfaces. 15, 36, p. 42717-42729 13 p.

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

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.

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

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

Horton, J. T., Boothroyd, S., Wagner, J., Mitchell, J. A., Gokey, T., Dotson, D. L., Behara, P. K., Ramaswamy, V. K., Mackey, M., Chodera, J. D., Anwar, J., Mobley, D. L. & Cole, D. J., 28/11/2022, In: Journal of Chemical Information and Modeling. 62, 22, p. 5622-5633 12 p.

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

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.

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

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.

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

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.

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

Uptake and Diffusion of Ions in Organically Synthesized Porous Carbon for Battery Anode Applications

Heasman, P. & Trewin, A., 24/10/2019, In: Journal of Physical Chemistry C. 123, 42, p. 25603-25610 8 p.

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

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.

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

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.

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

Solubility prediction from first principles: a density of states approach

Boothroyd, S., Kerridge, A., Broo, A., Buttar, D. & Anwar, J., 28/08/2018, In: Physical Chemistry Chemical Physics. 20, 32, p. 20981-20987 7 p.

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

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

Wellington, J. P. W., Tegner, B., Collard, J., Kerridge, A. & Kaltsoyannis, N., 5/04/2018, In: The Journal of Physical Chemistry C. 122, 13, p. 7149-7165 17 p.

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

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.

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

Why Do Some Molecules Form Hydrates or Solvates?

Boothroyd, S., Kerridge, A., Broo, A., Buttar, D. & Anwar, J., 7/03/2018, In: Crystal Growth and Design. 18, 3, p. 1903-1908 7 p.

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

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.

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

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.

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

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

Beekmeyer, R., Parkes, M. A., Ridgwell, L., Riley, J. W., Chen, J., Feringa, B. L., Kerridge, A. & Fielding, H. H., 27/06/2017, In: Chemical Science. 8, 6141, p. 6141-6148 8 p.

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

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.

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

Rapidly accessible "click" rotaxanes utilizing a single amide hydrogen bond templating motif

Fletcher, B. E., Peach, M. J. G. & Evans, N. H., 7/04/2017, In: Organic and Biomolecular Chemistry . 15, 13, p. 2797-2803 7 p.

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

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.

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

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.

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

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

Gregson, M., Lu, E., Mills, D., Tuna, F., McInnes, E., Hennig, C., Scheinost, A., McMaster, J., Lewis, W., Blake, A., Kerridge, A. & Liddle, S., 3/02/2017, In: Nature Communications. 8, 11 p., 14137.

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

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.

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

Partitioning into colloidal structures of fasted state intestinal fluid studied by molecular dynamics simulations

Holmboe, M., Larsson, P., Anwar, J. & Bergstrom, C. A. S., 6/12/2016, In: Langmuir. 32, 48, p. 12732-12740 9 p.

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

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.

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

Structure and Properties of a Nanoporous Supercapacitor

Fayon, P., Thomas, J. M. H. & Trewin, A., 17/11/2016, In: The Journal of Physical Chemistry C. 120, 45, p. 25880-25891 12 p.

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

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.

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

Topological study of bonding in aquo and bis(triazinyl)pyridine complexes of trivalent lanthanides and actinides: does covalency imply stability?

Fryer-Kanssen, I., Austin, J. & Kerridge, A., 17/10/2016, In: Inorganic Chemistry. 55, 20, p. 10034-10042 9 p.

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

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.

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

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.

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

White phosphorus activation by a Th(III) complex

Formanuik, A., Ortu, F., Beekmeyer, R., Kerridge, A., Adams, R. & Mills, D., 14/02/2016, In: Dalton Transactions. 45, 6, p. 2390-2393 4 p.

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

U−O_yl stretching vibrations as a quantitative measure of the equatorial bond covalency in uranyl complexes: a quantum-chemical investigation

Di Pietro, P. & Kerridge, A., 19/01/2016, In: Inorganic Chemistry. 55, 2, p. 573-583 11 p.

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

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.

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

Secondary crystal nucleation: nuclei breeding factory uncovered

Anwar, J., Khan, S. & Lindfors, L., 1/12/2015, In: Angewandte Chemie International Edition. 54, 49, p. 14681-14684 4 p.

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

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.

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

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.

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

The Molecular Mechanism of α-Resorcinol's Asymmetric Crystal Growth from the Melt

Ectors, P., Sae-Tang, W., Chatchawalsaisin, J., Zahn, D. & Anwar, J., 5/08/2015, In: Crystal Growth and Design. 15, 8, p. 4026-4031 6 p.

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

Conceptual, self-assembling graphene nanocontainers

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

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

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.

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

Yttrium complexes of Arsine, Arsenide, and Arsinidene Ligands

Pugh, T., Kerridge, A. & Layfield, R., 27/03/2015, In: Angewandte Chemie International Edition. 54, 14, p. 4255-4258 4 p.

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

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.

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

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.

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

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.

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

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

Makkos, E., Kerridge, A. & Kaltsoyannis, N., 2015, In: Dalton Transactions. 44, 25, p. 11572-11581 10 p.

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

Solvent and additive interactions as determinants in the nucleation pathway: general discussion

Sun, C. C., Sun, W., Price, S., Hughes, C., Ter Horst, J., Veesler, S., Lewtas, K., Myerson, A., Pan, H., Coquerel, G., van den Ende, J., Meekes, H., Mazzotti, M., Rosbottom, I., Taulelle, F., Black, S., Mackenzie, A., Janbon, S., Vekilov, P., Threlfall, T., & 26 othersTurner, T., Back, K., Cuppen, H., Toroz, D., Sefcik, J., Lovelock, J., Hammond, R., Candoni, N., Simone, E., Ward, M., Bertran, C. A., Vetter, T., Sear, R., De Yoreo, J., Davey, R., Anwar, J., Santiso, E., Wu, D. T., Roberts, K., Peters, B., Schroeder, S., Jones, F., Rasmuson, A., Cölfen, H., Zeglinski, J. & Salvalaglio, M., 2015, In: Faraday Discussions. 179, p. 383-420 38 p.

Research output: Contribution to Journal/Magazine › Journal article

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.

Research output: Contribution to Journal/Magazine › Journal article

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.

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