| Current-driven spin dynamics of artificially constructed quantum magnets | Science | 2013 | 181 |
| Optimal Hubbard models for materials with nonlocal Coulomb interactions: graphene, silicene, and benzene | Physical Review Letters | 2013 | 155 |
| Nanoscale Multilayer Transition-Metal Dichalcogenide Heterostructures: Band Gap Modulation by Interfacial Strain and Spontaneous Polarization | Journal of Physical Chemistry Letters | 2013 | 126 |
| Graphene-based topological insulator with an intrinsic bulk band gap above room temperature | Nano Letters | 2013 | 102 |
| Controllable magnetic doping of the surface state of a topological insulator | Physical Review Letters | 2013 | 90 |
| Ferromagnetic two-dimensional crystals: Single layers of K2CuF4 | Physical Review B | 2013 | 71 |
| Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach | Journal of Chemical Theory and Computation | 2013 | 51 |
| Parametrization of the SCC-DFTB Method for Halogens | Journal of Chemical Theory and Computation | 2013 | 45 |
| Vanishing quantum discord is not necessary for completely positive maps | Physical Review A | 2013 | 44 |
| An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water System | Journal of Physical Chemistry C | 2013 | 35 |
| Computational approach for structure design and prediction of optical properties in amorphous TiO2thin-film coatings | Journal Physics D: Applied Physics | 2013 | 27 |
| Gas doping on the topological insulator Bi2Se3 surface | Physical Review Letters | 2013 | 26 |
| Fe-doped ZnO nanoparticles: the oxidation number and local charge on iron, studied by 57Fe Mößbauer spectroscopy and DFT calculations | Chemistry - A European Journal | 2013 | 24 |
| In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion | Molecular Physics | 2013 | 24 |
| High beta lasing in micropillar cavities with adiabatic layer design | Applied Physics Letters | 2013 | 18 |
| Temperature-Mediated Magnetism in Fe-Doped ZnO Semiconductors | Journal of Physical Chemistry C | 2013 | 16 |
| Excitation spectra of transition-metal atoms on the Ag (100) surface controlled by Hund's exchange | Physical Review Letters | 2013 | 14 |
| Intrinsic Charge Separation and Tunable Electronic Band Gap of Armchair Graphene Nanoribbons Encapsulated in a Double-Walled Carbon Nanotube | Journal of Physical Chemistry Letters | 2013 | 12 |
| Parameterization of Halogens for the Density-Functional Tight-Binding Description of Halide Hydration | Journal of Chemical Theory and Computation | 2013 | 11 |
| Emergent properties and trends of a new class of carbon nanocomposites: graphene nanoribbons encapsulated in a carbon nanotube | Nanoscale | 2013 | 10 |
| Possibility of a field effect transistor based on Dirac particles in semiconducting anatase-TiO2 nanowires | Nano Letters | 2013 | 10 |
| How small nanodiamonds can be? MD study of the stability against graphitization | Diamond and Related Materials | 2013 | 8 |
| Ewald summation on a helix: A route to self-consistent charge density-functional based tight-binding objective molecular dynamics | Journal of Chemical Physics | 2013 | 8 |
| Magnetic impurity affected by spin-orbit coupling: Behavior near a topological phase transition | Physical Review B | 2013 | 7 |
| Higher harmonics and ac transport from time dependent density functional theory | Journal of Computational Electronics | 2013 | 4 |
