Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
Bučko, Tomáš, Hafner, Jürgen, Lebègue, Sébastien, Ángyán, János G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.11.2010)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.11.2010)
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Journal Article
What Makes Copper-Exchanged SSZ-13 Zeolite Efficient at Cleaning Car Exhaust Gases?
Göltl, Florian, Bulo, Rosa E, Hafner, Jürgen, Sautet, Philippe
Published in The journal of physical chemistry letters (18.07.2013)
Published in The journal of physical chemistry letters (18.07.2013)
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Journal Article
Ab Initio Study of Structure and Interconversion of Native Cellulose Phases
Bučko, Tomáš, Tunega, Daniel, Ángyán, János G, Hafner, Jürgen
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.09.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.09.2011)
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Journal Article
Adsorption of NO on Cu-SAPO-34 and Co-SAPO-34: A Periodic DFT Study
Uzunova, Ellie L., Mikosch, Hans, Hafner, Jürgen
Published in Journal of physical chemistry. C (21.02.2008)
Published in Journal of physical chemistry. C (21.02.2008)
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Journal Article