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

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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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.

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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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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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Towards a simplified model membrane of skin lipids: preparation and characterisation of a ternary lipid mixture

Ghonaim, H. M., Periasamy, N., Noro, M. G. & Anwar, J., 04/2014, In: International Journal of Pharmacy and Pharmaceutical Sciences. 6, 2, p. 148-152

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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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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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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.

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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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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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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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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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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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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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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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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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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.

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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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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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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.

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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.

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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.

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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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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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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.

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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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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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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.

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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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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

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.

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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