| Two-dimensional Cu2Si monolayer with planar hexacoordinate copper and silicon bonding | Journal of the American Chemical Society | 2015 | 237 |
| Structural and Electronic Properties of Layered Arsenic and Antimony Arsenide | Journal of Physical Chemistry C | 2015 | 184 |
| Four Decades of the Chemistry of Planar Hypercoordinate Compounds | Angewandte Chemie - International Edition | 2015 | 149 |
| Robust two-dimensional topological insulators in methyl-functionalized bismuth, antimony, and lead bilayer films | Nano Letters | 2015 | 145 |
| New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps | Nano Letters | 2015 | 87 |
| Revealing unusual chemical bonding in planar hyper-coordinate Ni2Ge and quasi-planar Ni2Si two-dimensional crystals | Physical Chemistry Chemical Physics | 2015 | 73 |
| Post-anti-van't Hoff-Le Bel motif in atomically thin germanium-copper alloy film | Physical Chemistry Chemical Physics | 2015 | 65 |
| SCC-DFTB parameters for simulating hybrid gold-thiolates compounds | Journal of Computational Chemistry | 2015 | 58 |
| Glitter in a 2D monolayer | Physical Chemistry Chemical Physics | 2015 | 54 |
| Versatile Single-Layer Sodium Phosphidostannate(II): Strain-Tunable Electronic Structure, Excellent Mechanical Flexibility, and an Ideal Gap for Photovoltaics | Journal of Physical Chemistry Letters | 2015 | 48 |
| Separation of ultrafast spin currents and spin-flip scattering in Co/Cu(001) driven by femtosecond laser excitation employing the complex magneto-optical Kerr effect | Physical Review B | 2015 | 45 |
| Toward Rational Design of Catalysts Supported on a Topological Insulator Substrate | ACS Catalysis | 2015 | 43 |
| Electronic structures and optical properties of partially and fully fluorinated graphene | Physical Review Letters | 2015 | 43 |
| In situ high temperature X-ray diffraction, transmission electron microscopy and theoretical modeling for the formation of WO3 crystallites | CrystEngComm | 2015 | 42 |
| Resolving the Controversy about the Band Alignment between Rutile and Anatase: The Role of OH–/H+ Adsorption | Journal of Physical Chemistry C | 2015 | 42 |
| The new dimension of silver | Physical Chemistry Chemical Physics | 2015 | 41 |
| Graphene-covered perovskites: an effective strategy to enhance light absorption and resist moisture degradation | RSC Advances | 2015 | 40 |
| Adsorption Orientation and Binding Motifs of Lysozyme and Chymotrypsin on Amorphous Silica | Journal of Physical Chemistry C | 2015 | 38 |
| Wannier function approach to realistic Coulomb interactions in layered materials and heterostructures | Physical Review B | 2015 | 38 |
| Probing of valley polarization in graphene via optical second-harmonic generation | Physical Review B | 2015 | 30 |
| Tetragonal bismuth bilayer: a stable and robust quantum spin hall insulator | 2D Materials | 2015 | 29 |
| Nitrogen(II) Oxide Charge Transfer Complexes on TiO2: A New Source for Visible-Light Activity | Journal of Physical Chemistry C | 2015 | 29 |
| Proximity enhanced quantum spin Hall state in graphene | Carbon | 2015 | 26 |
| Estimation of the free energy of adsorption of a polypeptide on amorphous SiO2 from molecular dynamics simulations and force spectroscopy experiments | Soft Matter | 2015 | 24 |
| Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids | Journal of Chemical Theory and Computation | 2015 | 19 |
