Title	Publication Date	Language	Citations
Combinatorial screening for new materials in unconstrained composition space with machine learning	2014/03/14	English	25
Chiral anomaly and classical negative magnetoresistance of Weyl metals	2013/09/13	English	25
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory	2005/07/05	English	25
Electron transport via polaron hopping in bulkTiO2: A density functional theory characterization	2007/05/22	English	25
Localized atomic basis set in the projector augmented wave method	2009/11/18	English	25
Electrically tunable band gap in silicene	2012/02/22	English	25
Effects ofd-band shape on the surface reactivity of transition-metal alloys	2014/03/13	English	25
Resonant inelastic tunneling in molecular junctions	2006/01/17	English	25
Electron-phonon interaction using Wannier functions	2007/10/04	English	25
Raman-scattering measurements and first-principles calculations of strain-induced phonon shifts in monolayer MoS2	2013/02/15	English	25
Bistability in a nonequilibrium quantum system with electron-phonon interactions	2013/07/31	English	24
Theory of neutral and charged excitons in monolayer transition metal dichalcogenides	2013/07/25	English	24
Calculation of the lattice constant of solids with semilocal functionals	2009/02/10	English	24
Electrostatics-based finite-size corrections for first-principles point defect calculations	2014/05/23	English	24
First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives	2005/05/31	English	24
Role of self-trapping in luminescence andp-type conductivity of wide-band-gap oxides	2012/02/27	English	24
Defect-induced magnetism in graphene	2007/03/08	English	24
Second harmonic microscopy of monolayer MoS2	2013/04/15	English	24
Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks	2013/07/17	English	24
Hybrid functionals applied to rare-earth oxides: The example of ceria	2007/01/22	English	24
Memory effects in nonequilibrium quantum impurity models	2011/08/12	English	24
Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers	2014/04/21	English	23
Variational density-functional perturbation theory for dielectrics and lattice dynamics	2006/04/19	English	23
Substrate-induced band gap in graphene on hexagonal boron nitride:Ab initiodensity functional calculations	2007/08/16	English	23
Temperature dependence of Raman scattering inZnO	2007/04/06	English	23
Local-spin-density functional for multideterminant density functional theory	2006/04/14	English	23
Hybrid functional studies of the oxygen vacancy inTiO2	2010/02/16	English	23
Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles	2009/12/07	English	23
Density-matrix quantum Monte Carlo method	2014/06/18	English	23
Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene	2014/08/04	English	23