| DFTB+, a sparse matrix-based implementation of the DFTB method | Journal of Physical Chemistry A | 2007 | 1.3K |
| 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 |
| Oscillatory crossover from two-dimensional to three-dimensional topological insulators | Physical Review B | 2010 | 389 |
| Efficiency Drop in Green InGaN/GaN Light Emitting Diodes: The Role of Random Alloy Fluctuations | Physical Review Letters | 2016 | 244 |
| Two-dimensional Cu2Si monolayer with planar hexacoordinate copper and silicon bonding | Journal of the American Chemical Society | 2015 | 237 |
| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations | Journal of Chemical Physics | 2020 | 210 |
| Tuning Magnetism and Electronic Phase Transitions by Strain and Electric Field in Zigzag MoS2 Nanoribbons | Journal of Physical Chemistry Letters | 2012 | 203 |
| Structural and Electronic Properties of Layered Arsenic and Antimony Arsenide | Journal of Physical Chemistry C | 2015 | 184 |
| Current-driven spin dynamics of artificially constructed quantum magnets | Science | 2013 | 181 |
| Influence of excited carriers on the optical and electronic properties of MoS₂ | Nano Letters | 2014 | 171 |
| Theory of spin-conserving excitation of the N-V(-) center in diamond | Physical Review Letters | 2009 | 158 |
| Optimal Hubbard models for materials with nonlocal Coulomb interactions: graphene, silicene, and benzene | Physical Review Letters | 2013 | 155 |
| An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium | Journal of Chemical Theory and Computation | 2010 | 155 |
| Polaronic effects in TiO2 calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping | Physical Review B | 2011 | 152 |
| Four Decades of the Chemistry of Planar Hypercoordinate Compounds | Angewandte Chemie - International Edition | 2015 | 149 |
| Strain engineering of selective chemical adsorption on monolayer MoS2 | Nanoscale | 2014 | 148 |
| Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO2 | Physical Review B | 2012 | 147 |
| Band Lineup and Charge Carrier Separation in Mixed Rutile-Anatase Systems | Journal of Physical Chemistry C | 2011 | 147 |
| Robust two-dimensional topological insulators in methyl-functionalized bismuth, antimony, and lead bilayer films | Nano Letters | 2015 | 145 |
| In-plane magnetic anisotropy of Fe atoms on Bi2Se3(111) | Physical Review Letters | 2012 | 133 |
| Nanoscale Multilayer Transition-Metal Dichalcogenide Heterostructures: Band Gap Modulation by Interfacial Strain and Spontaneous Polarization | Journal of Physical Chemistry Letters | 2013 | 126 |
| The mechanism of defect creation and passivation at the SiC/SiO2interface | Journal Physics D: Applied Physics | 2007 | 120 |
| Specific material recognition by small peptides mediated by the interfacial solvent structure | Journal of the American Chemical Society | 2012 | 117 |
| Non-Markovian quantum processes: Complete framework and efficient characterization | Physical Review A | 2018 | 114 |
