9. S. große Holthaus, S. Köppen, T. Frauenheim, L. Colombi Ciacchi
Atomistic simulations of the ZnO(1-210)/water interface: A comparison
between first-principles, tight-binding and empirical methods
Journal of Chemical Theory and Computation 8, 4517-4526 (2012) Full text
8. M. Fronzi, S. Cereda, Y. Tateyama, A. De Vita, E. Traversa
Ab initio investigation of defect formation at ZrO2-CeO2 interfaces
Physical Review B 86, 085407 (2012) Full text
7. S. Salameh, J. Schneider, J. Laube, A. Alessandrini,
P. Facci, J. W. Seo, L. Colombi Ciacchi, L. Mädler
Adhesion mechanisms of the contact interface of TiO2 nanoparticles in films and aggregates
Langmuir 28, 11457-11464 (2012) Full text
6. N. Seriani, C. Pinilla, S. Cereda, A. De Vita, S. Scandolo
Titania-Silica interfaces
Journal of Physical Chemistry C 116, 11062-11067 (2012) Full text
5. C. Pinilla, A.H. Irani, N. Seriani, S. Scandolo
Ab initio parameterization of an all-atom polarizable and dissociable force field for water
Journal of Chemical Physics 136, 114511 (2012) Full text
4. F. Atrash and D. Sherman
Dynamic Fracture Instabilities Generated by Phonon Emission: Experiments and Atomistic Simulations
Journal of the Mechanics and Physics of Solids 60, 844-856 (2012) Full text
3. J. Schneider, L. Colombi Ciacchi
Specific material recognition by small peptides is mediated by the interfacial solvent structure
Journal of the American Chemical Society 134, 2407-2413 (2012) Full text
2. A. Butenuth, G. Moras, J. Schneider, M. Koleini, S. Köppen,
R. Meißner, L. B. Wright, T. R. Walsh, L. Colombi Ciacchi
Ab-initio derived force-field parameters for molecular dynamics
simulations of deprotonated amorphous-SiO2/water interfaces
Physica Status Solidi (b) 249, 292-305 (2012) (Back Cover) Full text
1. N. Bernstein, C. Várnai, I. Solt, S. A. Winfield, M. C. Payne, I. Simon, M. Fuxreiter, G. Csányi
QM/MM simulation of liquid water with an adaptive quantum region
Physical Chemistry Chemical Physics 14, 646-656 (2012) Full text

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