Daniel Tunega
Daniel Tunega
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Wettability of kaolinite (001) surfaces—Molecular dynamic study
R Šolc, MH Gerzabek, H Lischka, D Tunega
Geoderma 169, 47-54, 2011
Solvent effects on hydrogen bonds a theoretical study
AJA Aquino, D Tunega, G Haberhauer, MH Gerzabek, H Lischka
The Journal of Physical Chemistry A 106 (9), 1862-1871, 2002
Ab initio molecular dynamics study of a monomolecular water layer on octahedral and tetrahedral kaolinite surfaces
D Tunega, MH Gerzabek, H Lischka
The Journal of Physical Chemistry B 108 (19), 5930-5936, 2004
Theoretical study of adsorption sites on the (001) surfaces of 1: 1 clay minerals
D Tunega, G Haberhauer, MH Gerzabek, H Lischka
Langmuir 18 (1), 139-147, 2002
Upper Limit of the O− H⊙⊙⊙ O Hydrogen Bond. Ab Initio Study of the Kaolinite Structure
L Benco, D Tunega, J Hafner, H Lischka
The Journal of Physical Chemistry B 105 (44), 10812-10817, 2001
Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections
D Tunega, T Bučko, A Zaoui
The Journal of chemical physics 137 (11), 2012
Ab initio molecular dynamics study of adsorption sites on the (001) surfaces of 1: 1 dioctahedral clay minerals
D Tunega, L Benco, G Haberhauer, MH Gerzabek, H Lischka
The Journal of Physical Chemistry B 106 (44), 11515-11525, 2002
Orientation of OH groups in kaolinite and dickite: Ab initio molecular dynamics study
L Benco, D Tunega, J Hafner, H Lischka
American Mineralogist 86 (9), 1057-1065, 2001
The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo [h] quinoline
C Schriever, M Barbatti, K Stock, AJA Aquino, D Tunega, S Lochbrunner, ...
Chemical Physics 347 (1-3), 446-461, 2008
Free radicals generated during oxidation of green tea polyphenols: electron paramagnetic resonance spectroscopy combined with density functional theory calculations
JF Severino, BA Goodman, CWM Kay, K Stolze, D Tunega, ...
Free Radical Biology and Medicine 46 (8), 1076-1088, 2009
Theoretical study of interactions of dickite and kaolinite with small organic molecules
A Michalková, D Tunega, LT Nagy
Journal of Molecular Structure: THEOCHEM 581 (1-3), 37-49, 2002
Density functional theory (DFT) study of the hydration steps of Na+/Mg2+/Ca2+/Sr2+/Ba2+-exchanged montmorillonites
A Berghout, D Tunega, A Zaoui
Clays and Clay Minerals 58 (2), 174-187, 2010
The performance of the explicitly correlated coupled cluster method. I. The four‐electron systems Be, Li, and LiH
J Noga, D Tunega, W Klopper, W Kutzelnigg
The Journal of chemical physics 103 (1), 309-320, 1995
Molecular dynamics simulations of the standard leonardite humic acid: Microscopic analysis of the structure and dynamics
D Petrov, D Tunega, MH Gerzabek, C Oostenbrink
Environmental Science & Technology 51 (10), 5414-5424, 2017
The functionality of cation bridges for binding polar groups in soil aggregates
AJA Aquino, D Tunega, GE Schaumann, G Haberhauer, MH Gerzabek, ...
International Journal of Quantum Chemistry 111 (7‐8), 1531-1542, 2011
Influence of synthesis conditions on the formation of a kaolinite-methanol complex and simulation of its vibrational spectra
J Matusik, E Scholtzová, D Tunega
Clays and Clay Minerals 60 (3), 227-239, 2012
Response of sorption processes of MCPA to the amount and origin of organic matter in a long‐term field experiment
G Haberhauer, L Pfeiffer, MH Gerzabek, H Kirchmann, AJA Aquino, ...
European journal of soil science 52 (2), 279-286, 2001
Structural and spectroscopic characterization of ettringite mineral–combined DFT and experimental study
E Scholtzová, L Kucková, J Kožíšek, D Tunega
Journal of Molecular Structure 1100, 215-224, 2015
Theoretical and experimental study of montmorillonite intercalated with tetramethylammonium cation
E Scholtzová, D Tunega, J Madejová, H Pálková, P Komadel
Vibrational Spectroscopy 66, 123-131, 2013
Molecular dynamics simulations of water molecule-bridges in polar domains of humic acids
AJA Aquino, D Tunega, H Pašalić, GE Schaumann, G Haberhauer, ...
Environmental science & technology 45 (19), 8411-8419, 2011
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