个人简历
Education Experience 1988-1991 Ph. D. Slovak Academy of Sciences, Bratislava, Slovakia 1999-2004 Postdoctoral AIT Seibersdorf, University of Vienna Professional Experience 1992-1998 Research Scientist Slovak Academy of Sciences, Bratislava, Slovakia 1999-2004 Postdoctoral fellow AIT Seibersdorf, University of Vienna 2005-2007 Senior Scientist University of Vienna 2008-2018 Associate Professor Univ. of Natural Resources and Life Sciences, Vienna, Austria
研究领域
Our research covers application of a broad range of molecular modelling methods (from force-field based to quantum chemical) in the fields of material chemistry, environmental chemistry, soil chemistry, and geochemistry. Particularly, the research is focused on a) investigation of hybrid materials such as organo- and bioorganoclays, b) understanding the structure, composition, and properties of a complex moiety such as soil organic matter (SOM), c) revealing mechanism of interactions of organic pollutants (including agrochemicals) with SOM and minerals relevant for environmental and soil science, d) modelling of solid-liquid interfaces aiming at description of interface processes at molecular level e) investigation of the structure, electronic structure, physical-chemical properties, and mechanical properties of various minerals including aluminosilicates and Fe/Al (hydro)oxides and sulfides.
近期论文
Schampera, B.; Tunega, D., Solc, R., Woche, S.K.; Mikutta, R.; Wirth, R.; Dultz, S. and G. Guggenberger. External surface structure of organoclays analyzed by transmission electron microscopy and X-ray photoelectron spectroscopy in combination with molecular dynamics simulations. Journal of Colloid and Interface Science 478, 188-200, 2016. Suendermann, A., Solc, R., Tunega, D., Haberhauer, G., Gerzabek, M.H., and C. Oostenbrink. Vienna Soil-Organic-Matter Modeler-Generating condensed-phase models of humic substances. Journal of Molecular Graphics & Modelling 62, 253-261, 2015. Kersten, M., Tunega, D., Georgieva, I., Vlasova, N. and R. Branscheid. Adsorption of the herbicide 4-chloro-2-methylphenoxyacetic acid (MCPA) by goethite. Environmental Science & Technology 48, 11803-11810, 2014. Tunega, D., Bucko, T., and Zaoui, A. Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections. Journal of Chemical Physics 137, 114105, 2012. Tunega, D., Gerzabek, M. H., Haberhauer, G., Totsche, K. U., and H. Lischka. Model study on sorption of polycyclic aromatic hydrocarbons to goethite. Journal of Colloid and Interface Science 330, 244-249, 2009. Tunega, D., Haberhauer, G., Gerzabek, M.H. and H. Lischka. Sorption of phenoxyacetic acid herbicides on the kaolinite mineral surface – an ab initio molecular dynamics simulation. Soil Science 169, 44-54, 2004. Tunega, D., Haberhauer, G., Gerzabek, M.H. and H. Lischka. Theoretical study of adsorption sites on the (001) surfaces of 1:1 clay minerals. Langmuir 18, 139-147, 2002.
