| Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I-V Response | Journal of Physical Chemistry Letters | 2014 | 723 |
| Dirac materials | Advances in Physics | 2014 | 589 |
| Influence of excited carriers on the optical and electronic properties of MoS₂ | Nano Letters | 2014 | 171 |
| Strain engineering of selective chemical adsorption on monolayer MoS2 | Nanoscale | 2014 | 148 |
| Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects | Physical Review B | 2014 | 113 |
| Proper surface termination for luminescent near-surface NV centers in diamond | Nano Letters | 2014 | 92 |
| Robust 2D topological insulators in van der Waals heterostructures | ACS Nano | 2014 | 74 |
| Intense intrashell luminescence of Eu-doped single ZnO nanowires at room temperature by implantation created Eu-Oi complexes | Nano Letters | 2014 | 60 |
| Phase diagram of electron-doped dichalcogenides | Physical Review B | 2014 | 47 |
| Polarons and oxygen vacancies at the surface of anatase TiO2 | Physica Status Solidi - Rapid Research Letters | 2014 | 36 |
| Graphene nucleation on a surface-molten copper catalyst: quantum chemical molecular dynamics simulations | Chemical Science | 2014 | 36 |
| Computational prediction of circular dichroism spectra and quantification of helicity loss upon peptide adsorption on silica | Langmuir | 2014 | 32 |
| CO2 reduction at low overpotential on Cu electrodes in the presence of impurities at the subsurface | Journal of Materials Chemistry A | 2014 | 32 |
| Electronic transport in graphene with aggregated hydrogen adatoms | Physical Review Letters | 2014 | 28 |
| Stabilization mechanism of ZnO nanoparticles by Fe doping | Physical Review Letters | 2014 | 20 |
| DFT study of reaction processes of methane combustion on PdO(100) | Chemical Physics | 2014 | 20 |
| Theoretical study of charge separation at the rutile–anatase interface | Physica Status Solidi - Rapid Research Letters | 2014 | 20 |
| Parametrization of a classical force field for iron oxyhydroxide/water interfaces based on Density Functional Theory calculations | Computational Materials Science | 2014 | 13 |
| Reduction of the TiO2–x melting temperature induced by oxygen deficiency with implications on experimental data accuracy and structural transition processes | Physica Status Solidi - Rapid Research Letters | 2014 | 12 |
| Atomistic simulations of InGaN/GaN random alloy quantum well LEDs | Physica Status Solidi C: Current Topics in Solid State Physics | 2014 | 11 |
| Opening a band gap without breaking lattice symmetry: a new route toward robust graphene-based nanoelectronics | Nanoscale | 2014 | 11 |
| Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: a comparison between density functional theory and density functional tight binding results | Journal of Chemical Physics | 2014 | 9 |
| Electronic excitation spectra of the five-orbital Anderson impurity model: From the atomic limit to itinerant atomic magnetism | Physical Review B | 2014 | 9 |
| Characterization of local residual stress inhomogeneities in combined wire drawing processes of AISI 1045 steel bars | International Journal of Advanced Manufacturing Technology | 2014 | 8 |
| The atomic structure of ternary amorphous TixSi1-xO2 hybrid oxides | Journal of Physics Condensed Matter | 2014 | 7 |
