| Wettability of kaolinite (001) surfaces—Molecular dynamic study R Šolc, MH Gerzabek, H Lischka, D Tunega Geoderma 169, 47-54, 2011 | 223 | 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 | 204 | 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 | 172 | 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 | 138 | 2002 |
| 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 | 136 | 2012 |
| 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 | 134 | 2001 |
| 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 | 122 | 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 | 119 | 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 | 112 | 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 | 101 | 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 | 93 | 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 | 84 | 2010 |
| 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 | 83 | 2017 |
| 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 | 77 | 1995 |
| 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 | 71 | 2015 |
| Influence of synthesis conditions on the formation of a Kaolinitemethanol complex and simulation of its vibrational spectra J Matusik, E Scholtzová, D Tunega, EH Rueda Clays and Clay Minerals 60 (3), 227-239, 2012 | 67 | 2012 |
| Acid–base properties of a goethite surface model: A theoretical view AJA Aquino, D Tunega, G Haberhauer, MH Gerzabek, H Lischka Geochimica et Cosmochimica Acta 72 (15), 3587-3602, 2008 | 65 | 2008 |
| 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 | 65 | 2001 |
| 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 | 64 | 2013 |
| 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 | 64 | 2011 |
Gerzabek Martin H.Universität für Bodenkultur WienVerified email at boku.ac.at
