研究领域

Computational Chemistry

We use ab-initio and force-field approaches to gain a deeper insight into the true structure of materials, with emphasis on determining surface structure so we can better understand processes at interfaces (such as reaction chemistry, catalysis or separation). Part of our work is in direct collaboration with experimental groups and industry to understand how nanoporous materials (zeolites, metal-organic frameworks, aluminophosphates) grow and dissolve at the nanoscale and the chemical driving forces that dictate which phase crystallises from the mother liquor and with what morphology. Another focus is on water ice and hydrate chemistry where the goal is to develop accurate models of icy materials to help predict their role in atmospheric chemistry and astrochemical reactions.

近期论文

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Bromley, S. T., Goumans, T. P. M., Herbst, E., Jones, A. P., Slater, B. (2014). Challenges in modelling the reaction chemistry of interstellar dust. Physical Chemistry Chemical Physics 16(35), 18623-18643 doi:10.1039/c4cp00774c. Schoenherr, M., Slater, B., Hutter, J., VandeVondele, J. (2014). Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory. JOURNAL OF PHYSICAL CHEMISTRY B 118(2), 590-596 doi:10.1021/jp4103355. Author URL Slater, B., Quigley, D. (2014). CRYSTAL NUCLEATION Zeroing in on ice. NATURE MATERIALS 13(7), 670-671 Author URL Cox, S. J., Raza, Z., Slater, B., Michaelides, A., Kathmann, S. M. (2013). The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals. Faraday Discussions 167, 389-403 doi:10.1039/c3fd00059a. Liu, Z., Fujita, N., Miyasaka, K., Han, L., Stevens, S. M., Suga, M., Asahina, S., Slater, B., Xiao, C., Sakamoto, Y., Anderson, M. W., Ryoo, R., Terasaki, O. (2013). A review of fine structures of nanoporous materials as evidenced by microscopic methods. MICROSCOPY 62(1), 109-146 doi:10.1093/jmicro/dfs098. Author URL Liu, Z., Fujita, N., Miyasaka, K., Han, L., Stevens, S. M., Suga, M., Asahina, S., Slater, B., Xiao, C., Sakamoto, Y., Anderson, M. W., Ryoo, R., Terasaki, O. (2013). A review of fine structures of nanoporous materials as evidenced by microscopic methods. JOURNAL OF ELECTRON MICROSCOPY 62(1), 109-146 doi:10.1093/jmicro/dfs098. Author URL Santra, B., Klimeš, J., Tkatchenko, A., Alfè, D., Slater, B., Michaelides, A., Car, R., Scheffler, M. (2013). On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. Author URL Sayers, R., Claridge, J. B., Rosseinsky, M. J., Schiffmann, F., Slater, B., Corà, F., Fearn, S., Kilner, J. A., Romani, S., Tatham, D. J. (2013). Internal activation strain and oxygen mobility in a thermally stable layered Fe Oxide. Chemistry of Materials 25(17), 3441-3457 doi:10.1021/cm4013359. Woods, P. M., Slater, B., Raza, Z., Viti, S., Brown, W. A., Burke, D. J. (2013). GLYCOLALDEHYDE FORMATION VIA THE DIMERIZATION OF THE FORMYL RADICAL. ASTROPHYSICAL JOURNAL 777(2), ARTN 90 doi:10.1088/0004-637X/777/2/90. Author URL Galvelis, R., Slater, B., Cheetham, A. K., Mellot-Draznieks, C. (2012). Comparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks. CRYSTENGCOMM 14(2), 374-378 doi:10.1039/c1ce05854a. Author URL Gray, V. J., Slater, B., Wilden, J. D. (2012). Transition-Metal-Free Synthesis of Aryl-Substituted tert-Butyl Ynol Ethers through Addition/Elimination Substitution at an sp Centre. CHEMISTRY-A EUROPEAN JOURNAL 18(49), 15582-15585 doi:10.1002/chem.201203015. Author URL Lanzani, G., Sarpola, A., Saukkoriipi, J., Laasonen, K., Morrison, C. A., Slater, B., Ramo, J., Pehkonen, S. O. (2012). Study of the stability of aluminium trimeric clusters in aqueous solutions. MOLECULAR SIMULATION 38(11), 934-943 doi:10.1080/08927022.2012.674209. Author URL Li, M. -. R., Adem, U., McMitchell, S. R. C., Xu, Z., Thomas, C. I., Warren, J. E., Giap, D. V., Niu, H., Wan, X., Palgrave, R. G., Schiffmann, F., Cora, F., Slater, B., Burnett, T. L., Cain, M. G., Abakumov, A. M., van Tendeloo, G., Thomas, M. F., Rosseinsky, M. J., Claridge, J. B. (2012). A polar corundum oxide displaying weak ferromagnetism at room temperature. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 134(8), 3737-3747 doi:10.1021/ja208395z. Author URL Woods, P. M., Kelly, G., Viti, S., Slater, B., Brown, W. A., Puletti, F., Burke, D. J., Raza, Z. (2012). ON THE FORMATION OF GLYCOLALDEHYDE IN DENSE MOLECULAR CORES. Author URL Cooper, A. I., Day, G. M., Jones, J. T. A., Wu, X., Hasell, T., Bacsa, J., Jelfs, K. E., Scmidtmann, M., Chong, S. Y., Trewin, A., Schiffman, F., Cora, F., Slater, B., Steiner, A. (2011). Modular and predictable assembly of porous organic molecular crystals. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 242 Author URL Jelfs, K. E., Schiffmann, F., Jones, J. T. A., Slater, B., Cora, F., Cooper, A. I. (2011). Conformer interconversion in a switchable porous organic cage. PHYS CHEM CHEM PHYS 13(45), 20081-20085 doi:10.1039/c1cp22527h. Jones, J. T. A., Hasell, T., Wu, X. F., Bacsa, J., Jelfs, K. E., Schmidtmann, M., Chong, S. Y., Adams, D. J., Trewin, A., Schiffman, F., Cora, F., Slater, B., Steiner, A., Day, G. M., Cooper, A. I. (2011). Modular and predictable assembly of porous organic molecular crystals. NATURE 474(7351), 367-371 doi:10.1038/nature10125. Pan, D., Liu, L. M., Slater, B., Michaelides, A., Wang, E. (2011). Melting the Ice: On the Relation between Melting Temperature and Size for Nanoscale Ice Crystals. ACS NANO 5(6), 4562-4569 doi:10.1021/nn200252w. Park, W., Yu, D., Na, K., Jelfs, K. E., Slater, B., Sakamoto, Y., Ryoo, R. (2011). Hierarchically Structure-Directing Effect of Multi-Ammonium Surfactants for the Generation of MFI Zeolite Nanosheets. CHEMISTRY OF MATERIALS 23(23), 5131-5137 doi:10.1021/cm201709q. Author URL Raza, Z., Alfe, D., Salzmann, C. G., Klimes, J., Michaelides, A., Slater, B. (2011). Proton ordering in cubic ice and hexagonal ice; a potential new ice phase-XIc. PHYS CHEM CHEM PHYS 13(44), 19788-19795 doi:10.1039/c1cp22506e.