| Advanced capabilities for materials modelling with Quantum ESPRESSO | Journal of Physics Condensed Matter | 2017 | 2.3K |
| Density functional theory is straying from the path toward the exact functional | Science | 2017 | 548 |
| Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation | Journal of the American Chemical Society | 2017 | 490 |
| Understanding band gaps of solids in generalized Kohn-Sham theory | Proceedings of the National Academy of Sciences of the United States of America | 2017 | 280 |
| Ab initio theory and modeling of water | Proceedings of the National Academy of Sciences of the United States of America | 2017 | 246 |
| Cu-In Halide Perovskite Solar Absorbers | Journal of the American Chemical Society | 2017 | 226 |
| A complete non-perturbative renormalization prescription for quasi-PDFs | Nuclear Physics B | 2017 | 111 |
| Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality | Proceedings of the National Academy of Sciences of the United States of America | 2017 | 105 |
| Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA | Physical Review B | 2017 | 96 |
| Measurement of electron antineutrino oscillation based on 1230 days of operation of the Daya Bay experiment | Physical Review D | 2017 | 91 |
| Perturbative renormalization of quasi-parton distribution functions | Physical Review D | 2017 | 89 |
| Evolution of the Reactor Antineutrino Flux and Spectrum at Daya Bay | Physical Review Letters | 2017 | 86 |
| Negative Poisson's ratio in 1T-type crystalline two-dimensional transition metal dichalcogenides | Nature Communications | 2017 | 84 |
| Improved measurement of the reactor antineutrino flux and spectrum at Daya Bay | Chinese Physics C | 2017 | 66 |
| Nucleon Spin and Momentum Decomposition Using Lattice QCD Simulations | Physical Review Letters | 2017 | 65 |
| Strain-Engineered Oxygen Vacancies in CaMnO Thin Films | Nano Letters | 2017 | 64 |
| Photothermal Catalyst Engineering: Hydrogenation of Gaseous CO with High Activity and Tailored Selectivity | Advanced Science | 2017 | 59 |
| Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials | Physical Review B | 2017 | 58 |
| Full self-consistency in the Fermi-orbital self-interaction correction | Physical Review A | 2017 | 57 |
| Impact of carrier localization on recombination in InGaN quantum wells and the efficiency of nitride light-emitting diodes: Insights from theory and numerical simulations | Applied Physics Letters | 2017 | 44 |
| Universality and chaoticity in ultracold K+KRb chemical reactions | Nature Communications | 2017 | 43 |
| Potts Hamiltonian models of protein co-variation, free energy landscapes, and evolutionary fitness | Current Opinion in Structural Biology | 2017 | 41 |
| Response to Comment on "Density functional theory is straying from the path toward the exact functional" | Science | 2017 | 38 |
| Deterministic and robust room-temperature exchange coupling in monodomain multiferroic BiFeO heterostructures | Nature Communications | 2017 | 35 |
| NOS2 expression in glioma cell lines and glioma primary cell cultures: correlation with neurosphere generation and SOX-2 expression | Oncotarget | 2017 | 34 |
