| Tuning Magnetism and Electronic Phase Transitions by Strain and Electric Field in Zigzag MoS2 Nanoribbons | Journal of Physical Chemistry Letters | 2012 | 203 |
| Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO2 | Physical Review B | 2012 | 147 |
| In-plane magnetic anisotropy of Fe atoms on Bi2Se3(111) | Physical Review Letters | 2012 | 133 |
| Specific material recognition by small peptides mediated by the interfacial solvent structure | Journal of the American Chemical Society | 2012 | 117 |
| Adhesion mechanisms of the contact interface of TiO2 nanoparticles in films and aggregates | Langmuir | 2012 | 60 |
| Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces | Physica Status Solidi (B): Basic Research | 2012 | 58 |
| Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2 | Physical Review B | 2012 | 56 |
| Dynamical role of system-environment correlations in non-Markovian dynamics | Physical Review A | 2012 | 56 |
| Structural and magnetic analysis of epitaxial films of Gd-doped ZnO | Physical Review B | 2012 | 30 |
| On the stabilization mechanisms of organic functional groups on ZnO surfaces | Physical Chemistry Chemical Physics | 2012 | 25 |
| Possible improvements to the self-consistent-charges density-functional tight-binding method within the second order | Physica Status Solidi (B): Basic Research | 2012 | 25 |
| Positivity in the presence of initial system-environment correlation | Physical Review A | 2012 | 25 |
| Activity and Synergy Effects on a Cu/ZnO(0001) Surface Studied Using First-Principle Thermodynamics | Journal of Physical Chemistry Letters | 2012 | 24 |
| Enhanced screening in chemically functionalized graphene | Physical Review Letters | 2012 | 23 |
| SCC-DFTB Parametrization for Boron and Boranes | Journal of Chemical Theory and Computation | 2012 | 23 |
| Proton transport in functionalised additives for PEM fuel cells: contributions from atomistic simulations | Chemical Society Reviews | 2012 | 21 |
| Atomistic Simulations of the ZnO(12̅10)/Water Interface: A Comparison between First-Principles, Tight-Binding, and Empirical Methods | Journal of Chemical Theory and Computation | 2012 | 20 |
| Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium | Journal of Chemical Theory and Computation | 2012 | 11 |
| Ab initio study of phosphorus donors acting as quantum bits in silicon nanowires | Nano Letters | 2012 | 6 |
| Identification of defects at the interface between 3C-SiC quantum dots and a SiO2 embedding matrix | Physica Status Solidi (B): Basic Research | 2012 | 6 |
| Strong spin-filtering and spin-valve effects in a molecular V-C(60)-V contact | Beilstein Journal of Nanotechnology | 2012 | 6 |
| Water free proton transport in imidazole functionalised silicon dioxide material: Calculation of free energy barrier dependent on the mCEC proton coordinate | Physica Status Solidi (B): Basic Research | 2012 | 3 |
| Activation mechanism of carbon monoxide on α-Fe2O3 (0001) surface studied by using first principle calculations | Applied Physics Letters | 2012 | 2 |
| Dynamic Simulation of the Migration of Oxygen Vacancy Defects in Rutile TiO2 | Materials Research Society Symposia Proceedings | 2012 | 2 |
| Back Cover: Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces (Phys. Status Solidi B 2/2012) | Physica Status Solidi (B): Basic Research | 2012 | 1 |
