Title	Publication Date	Language	Citations
Mechanical properties of graphene and boronitrene	2012/03/21	English	23
Numerical atomic basis orbitals from H to Kr	2004/05/28	English	23
Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy	2007/04/19	English	22
Self-consistent phonon calculations of lattice dynamical properties in cubicSrTiO3with first-principles anharmonic force constants	2015/08/03	English	22
Classification of gapped symmetric phases in one-dimensional spin systems	2011/01/13	English	22
Electronic band structure, phonons, and exciton binding energies of halide perovskites CsSnCl3, CsSnBr3, and CsSnI3	2013/10/17	English	22
Tunable optical properties of multilayer black phosphorus thin films	2014/08/27	English	22
Simulating molecular conductance using real-time density functional theory	2006/10/16	English	22
Δself-consistent field method to obtain potential energy surfaces of excited molecules on surfaces	2008/08/27	English	22
Valley-dependent optoelectronics from inversion symmetry breaking	2008/06/04	English	22
Gap renormalization of molecular crystals from density-functional theory	2013/08/30	English	21
Approximation to density functional theory for the calculation of band gaps of semiconductors	2008/09/30	English	21
Evolution of the Raman spectra from single-, few-, and many-layer graphene with increasing disorder	2010/09/15	English	21
Possible doping strategies for MoS2monolayers: Anab initiostudy	2013/08/14	English	21
Resonant electron transport in single-molecule junctions: Vibrational excitation, rectification, negative differential resistance, and local cooling	2011/03/10	English	21
Many-body localization phase transition	2010/11/09	English	21
Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states	2012/06/20	English	21
Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene	2010/05/27	English	21
Inelastic transport theory from first principles: Methodology and application to nanoscale devices	2007/05/09	English	21
Implementation and performance of the frequency-dependentGWmethod within the PAW framework	2006/07/06	English	21
Equations of state of six metals above94GPa	2004/09/22	English	21
Quantitative characterization of the spin-orbit torque using harmonic Hall voltage measurements	2014/04/29	English	21
Transport through an Anderson impurity: Current ringing, nonlinear magnetization, and a direct comparison of continuous-time quantum Monte Carlo and hierarchical quantum master equations	2015/08/27	English	21
Thermal conductivity of bulk and nanowire Mg2SixSn1−xalloys from first principles	2012/11/29	English	21
Quasiparticle band structure based on a generalized Kohn-Sham scheme	2007/09/11	English	21
Topological invariants of time-reversal-invariant band structures	2007/03/26	English	21
Kohn-Sham potential with discontinuity for band gap materials	2010/09/07	English	20
Tight-binding approach to uniaxial strain in graphene	2009/07/01	English	20
Fully self-consistent GW calculations for molecules	2010/02/03	English	20
Relating the open-circuit voltage to interface molecular properties of donor:acceptor bulk heterojunction solar cells	2010/03/10	English	20