Daniel Tunega

Wettability of kaolinite (001) surfaces — Molecular dynamic study

Roland Šolc, Martin H. Gerzabek, Hans Lischka et al. · Geoderma · 2011 · 238 citations

Materials Science, Clay Mineral, Engineering +6

Solvent Effects on Hydrogen BondsA Theoretical Study

Adélia J. A. Aquino, Daniel Tunega, Georg Haberhauer et al. · The Journal of Physical Chemistry A · 2002 · 190 citations

Engineering, Solvent Effects, Biochemistry +12

Ab Initio Molecular Dynamics Study of a Monomolecular Water Layer on Octahedral and Tetrahedral Kaolinite Surfaces

Daniel Tunega, Martin H. Gerzabek, Hans Lischka · The Journal of Physical Chemistry B · 2004 · 168 citations

Materials Science, Interface Chemistry, Engineering +14

Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections

Daniel Tunega, Tomáš Bučko, A. Zaoui · The Journal of Chemical Physics · 2012 · 134 citations

Engineering, Material Simulation, Ten Dft Methods +20

Upper Limit of the O−H···O Hydrogen Bond. Ab Initio Study of the Kaolinite Structure

Ľ. Benco, Daniel Tunega, J. Häfner et al. · The Journal of Physical Chemistry B · 2001 · 122 citations

Materials Science, Upper Limit, Engineering +14