Daniel Tunega

发表

Understanding of bonding and mechanical characteristics of cementitious mineral tobermorite from first principles

Daniel Tunega, Ali Zaoui, A. Zaoui, 2011, J. Comput. Chem..

Adsorption of organic substances on broken clay surfaces: A quantum chemical study

Daniel Tunega, Hans Lischka, Adélia J A Aquino, 2003, J. Comput. Chem..

Thermodynamic stability of hydrogen‐bonded systems in polar and nonpolar environments

Daniel Tunega, Hans Lischka, Sylvio Canuto, 2010, J. Comput. Chem..

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

Daniel Tunega, Ali Zaoui, Tomáš Bučko, 2012, The Journal of chemical physics.

Effect of Polar Environments on the Aluminum Oxide Shell Surrounding Aluminum Particles: Simulations of Surface Hydroxyl Bonding and Charge.

Daniel Tunega, A. Aquino, M. Pantoya, 2016, ACS applied materials & interfaces.

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

Daniel Tunega, Hans Lischka, Lubomir Benco, 2001 .

Ab initio density functional theory applied to the structure and proton dynamics of clays

Daniel Tunega, Hans Lischka, Lubomir Benco, 2001 .

Adsorption of H2O, NH3 and C6H6 on alkali metal cations in internal surface of mordenite and in external surface of smectite: a DFT study

Daniel Tunega, Lubomir Benco, L. Benco, 2009 .

Theoretical study of adsorption sites on the (001) surfaces of 1:1 clay minerals

Daniel Tunega, Hans Lischka, Georg Haberhauer, 2002 .

Solvent Effects on Hydrogen BondsA Theoretical Study

Daniel Tunega, Hans Lischka, Georg Haberhauer, 2002 .