个人简介

2000-2004 PhD in Chemical Engineering, Delft University of Technology, Delft, The Netherlands. 2005-2007 Marie Curie IntraEuropean Research Fellow at the Royal Institution of Great Britain, London, UK. 2008-2010 Juan de la Cierva Research Fellow at the University of Barcelona, Barcelona Spain. 2010 EPSRC Career Acceleration Fellow at UCL Chemistry

研究领域

Materials and Inorganic Chemistry

In my group we use computational methods, for example time-dependent density functional theory, to study what happens in inorganic nanostructures after excitation by light. We try to understand excited-state processes such as photocatalysis and photoluminescence and aim to predict how these are influenced by factors such as the size, shape and composition of a nanostructure. We collaborate closely with experimental groups to complement our theoretical results with experimental verification. As a side-line, we are also interested in structure prediction methods, such as basin-hopping, that allow one to predict the lowest energy geometry for a nanostructure (or periodic solid) given only its composition. We use such methods to generate realistic models of nanostructures, as structural information from experiment is very limited.

近期论文

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Berardo, E., Hu, H. -. S., Shevlin, S. A., Woodley, S. M., Kowalski, K., Zwijnenburg, M. A. (2014). Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10(3), 1189-1199 doi:10.1021/ct4010273. Author URL Butchosa, C., Guiglion, P., Zwijnenburg, M. A. (2014). Carbon Nitride Photocatalysts for Water Splitting: A Computational Perspective. JOURNAL OF PHYSICAL CHEMISTRY C 118(43), 24833-24842 doi:10.1021/jp507372n. Author URL Butchosa, C., McDonald, T. O., Cooper, A. I., Adams, D. J., Zwijnenburg, M. A. (2014). Shining a Light on s-Triazine-Based Polymers. JOURNAL OF PHYSICAL CHEMISTRY C 118(8), 4314-4324 doi:10.1021/jp411854f. Author URL Draper, E. R., Walsh, J. J., McDonald, T. O., Zwijnenburg, M. A., Cameron, P. J., Cowan, A. J., Adams, D. J. (2014). Air-stable photoconductive films formed from perylene bisimide gelators. JOURNAL OF MATERIALS CHEMISTRY C 2(28), 5570-5575 doi:10.1039/c4tc00744a. Author URL Guiglion, P., Butchosa, C., Zwijnenburg, M. A. (2014). Polymeric watersplitting photocatalysts; a computational perspective on the water oxidation conundrum. JOURNAL OF MATERIALS CHEMISTRY A 2(30), 11996-12004 doi:10.1039/c4ta02044h. Author URL Wobbe, M. C. C., Kerridge, A., Zwijnenburg, M. A. (2014). Optical excitation of MgO nanoparticles; a computational perspective. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16(40), 22052-22061 doi:10.1039/c4cp03442b. Author URL Berardo, E., Hu, H. -. S., Kowalski, K., Zwijnenburg, M. A. (2013). Coupled cluster calculations on TiO2 nanoclusters. JOURNAL OF CHEMICAL PHYSICS 139(6), ARTN 064313 doi:10.1063/1.4817536. Author URL Zwijnenburg, M. A. (2013). Excited state localisation cascades in inorganic semiconductor nanoparticles. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15(26), 11119-11127 doi:10.1039/c3cp50800e. Author URL Zwijnenburg, M. A., Cheng, G., McDonald, T. O., Jelfs, K. E., Jiang, J. -. X., Ren, S., Hasell, T., Blanc, F., Cooper, A. I., Adams, D. J. (2013). Shedding Light on Structure-Property Relationships for Conjugated Microporous Polymers: The Importance of Rings and Strain. MACROMOLECULES 46(19), 7696-7704 doi:10.1021/ma401311s. Author URL Zwijnenburg, M. A. (2012). Elucidating the Microscopic Origin of the Unique Optical Properties of Polypyrene. JOURNAL OF PHYSICAL CHEMISTRY C 116(38), 20191-20198 doi:10.1021/jp305146p. Author URL Zwijnenburg, M. A. (2012). Photoluminescence in semiconductor nanoparticles: an atomistic view of excited state relaxation in nanosized ZnS. NANOSCALE 4(12), 3711-3717 doi:10.1039/c2nr30191a. Author URL Zwijnenburg, M. A., Bromley, S. T. (2012). Finding low-energy porous polymorphs for compounds traditionally considered dense. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. ( Vol. 244 ). Author URL Zwijnenburg, M. A., Illas, F., Bromley, S. T. (2012). Long range coupling between defect centres in inorganic nanostructures: Valence alternation pairs in nanoscale silica. JOURNAL OF CHEMICAL PHYSICS 137(15), ARTN 154313 doi:10.1063/1.4758461. Author URL Zwijnenburg, M. A. (2011). Optical excitations in stoichiometric uncapped ZnS nanostructures. NANOSCALE 3(9), 3780-3787 doi:10.1039/c1nr10486a. Zwijnenburg, M. A., Bromley, S. T. (2011). Structural richness of ionic binary materials: An exploration of the energy landscape of magnesium oxide. PHYS REV B 83(2), 024104 doi:10.1103/PhysRevB.83.024104. Zwijnenburg, M. A., Bromley, S. T. (2011). Structure direction in zinc oxide and related materials by cation substitution: an analogy with zeolites. J MATER CHEM 21(39), 15255-15261 doi:10.1039/c1jm12383a. Zwijnenburg, M. A., Illas, F., Bromley, S. T. (2011). The fate of optical excitations in small hydrated ZnS clusters: a theoretical study into the effect of hydration on the excitation and localisation of electrons in Zn4S4 and Zn6S6. PHYS CHEM CHEM PHYS 13(20), 9311-9317 doi:10.1039/c1cp20298g. Zwijnenburg, M. A., Sousa, C., Illas, F., Bromley, S. T. (2011). The fate of optical excitations in small polyhedral ZnS clusters: A theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6. J CHEM PHYS 134(6), 064511 doi:10.1063/1.3536501. Tribello, G. A., Slater, B., Zwijnenburg, M. A., Bell, R. G. (2010). Isomorphism between ice and silica. PHYS CHEM CHEM PHYS 12(30), 8597-8606 doi:10.1039/b916367k. Zwijnenburg, M. A., Bromley, S. T. (2010). Zeolite synthesis: an energetic perspective. PHYS CHEM CHEM PHYS 12(43), 14579-14584 doi:10.1039/c0cp01045f.