Papers
| 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 |
Atomic-scale knowledge for materials development