Daniel Tunega

Dr. Daniel Tunega


Research Focus & Metrics

Academic Career Length

37Years (1990-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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1 December 2011 in Geoderma
Verified
Journal Article
Closed access
RŠRoland Šolc
Roland Šolc
MGMartin H. Gerzabek
Martin H. Gerzabek
HLHans Lischka
Hans Lischka
DTDaniel Tunega
Daniel Tunega

9 February 2002 in The Journal of Physical Chemistry A
Verified
Journal Article
Closed access
AAAdélia J. A. Aquino
Adélia J. A. Aquino
DTDaniel Tunega
Daniel Tunega
GHGeorg Haberhauer
Georg Haberhauer
MGMartin H. Gerzabek
Martin H. Gerzabek
HLHans Lischka
Hans Lischka

21 April 2004 in The Journal of Physical Chemistry B
Verified
Journal Article
Closed access
DTDaniel Tunega
Daniel Tunega
MGMartin H. Gerzabek
Martin H. Gerzabek
HLHans Lischka
Hans Lischka

18 September 2012 in The Journal of Chemical Physics
Verified
Journal Article
Closed access
DTDaniel Tunega
Daniel Tunega
TBTomáš Bučko
Tomáš Bučko
AZAli Zaoui
Ali Zaoui
The performance of ten density functional theory (DFT) methods in a prediction of the structure of four clay minerals, in which non-bonding interactions dominate in the layer stacking (dispersive forces in talc and pyrophyllite, and hydrogen bonds in lizardite and kaolinite), is reported. In a set of DFT methods following functionals were included: standard local and semi-local (LDA, PW91, PBE, and RPBE), dispersion corrected (PW91-D2, PBE-D2, RPBE-D2, and vdW-TS), and functionals developed specifically for solids and solid surfaces (PBEsol and AM05). We have shown that the standard DFT functionals fail in the correct prediction of the structural parameters, for which non-bonding interactions are important. The remarkable improvement leading to very good agreement with experimental structures is achieved if the dispersion corrections are included in the DFT calculations. In such cases the relative error for the most sensitive lattice vector c dropped below 1%. Very good performance was also observed for both DFT functionals developed for solids. Especially, the results achieved with the PBEsol are qualitatively similar to those with DFT-D2.

1 November 2015 in Journal of Molecular Structure
Verified
Journal Article
Closed access
ESEva Scholtzová
Eva Scholtzová
LKLenka Kucková
Lenka Kucková
JKJozef Kožíšek
Jozef Kožíšek
DTDaniel Tunega
Daniel Tunega

9 October 2001 in The Journal of Physical Chemistry B
Verified
Journal Article
Closed access
LBL. Benco
L. Benco
DTDaniel Tunega
Daniel Tunega
JHJ. Hafner
J. Hafner
HLH. Lischka
H. Lischka