On the triplet instability in TDDFT

Peach, M., Tozer, D. J. & Warner, N., 2013, In: Molecular Physics. 111, 9-11, p. 1271-1274 4 p.

Research output: Contribution to Journal/Magazine › Journal article › 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

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

Optical excitation of MgO nanoparticles: a computational perspective

Wobbe, M. C. C., Kerridge, A. & Zwijnenburg, M. A., 2014, In: Physical Chemistry Chemical Physics. 16, 40, p. 22052-22061 10 p.

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

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

Peach, M. J. G. & Tozer, D. J., 4/10/2012, In: Journal of Physical Chemistry A. 116, 39, p. 9783-9789 7 p.

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

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

Kerridge, A., 14/12/2013, In: Dalton Transactions. 42, 46, p. 16428-16436 9 p.

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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

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

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

Prediction of the Mechanical Behaviour of Crystalline Solids

Shariare, M. H., Leusen, F. J. J., de Matas, M., York, P. & Anwar, J., 01/2012, In: Pharmaceutical Research. 29, 1, p. 319-331 13 p.

Research output: Contribution to Journal/Magazine › Journal article › 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

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

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

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

Soluble conjugated microporous polymers

Cheng, G., Hasell, T., Trewin, A., Adams, D. J. & Cooper, A. I., 14/12/2012, In: Angewandte Chemie International Edition. 51, 51, p. 12727-12731 5 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

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

Structure of ice crystallized from supercooled water

Malkin, T. L., Murray, B. J., Brukhno, A. V., Anwar, J. & Salzmann, C. G., 6/03/2012, In: Proceedings of the National Academy of Sciences of the United States of America. 109, 10, p. 4021-4021 1 p.

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Syntheses, structures, and comparison of the photophysical properties of cyclometalated iridium complexes containing the isomeric 1- and 2-(2′-pyridyl)pyrene ligands

Edkins, R., Fucke, K., Peach, M., Crawford, A., Marder, T. & Beeby, A., 2013, In: Inorganic Chemistry. 52, 17, p. 9842-9860 19 p.

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The Human Skin Barrier Is Organized as Stacked Bilayers of Fully Extended Ceramides with Cholesterol Molecules Associated with the Ceramide Sphingoid Moiety

Iwai, I., Han, H., den Hollander, L., Svensson, S., Oefverstedt, L-G., Anwar, J., Brewer, J., Bloksgaard, M., Laloeuf, A., Nosek, D., Masich, S., Bagatolli, L. A., Skoglund, U. & Norlen, L., 09/2012, In: Journal of Investigative Dermatology. 132, 9, p. 2215-2225 11 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

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