| # | Title | Journal | Year | Citations |
|---|
| 1 | Array programming with NumPy | Nature | 2020 | 10,143 |
| 2 | Advanced capabilities for materials modelling with Quantum ESPRESSO | Journal of Physics Condensed Matter | 2017 | 4,303 |
| 3 | Strongly Constrained and Appropriately Normed Semilocal Density Functional | Physical Review Letters | 2015 | 2,273 |
| 4 | Large-distance and long-time properties of a randomly stirred fluid | Physical Review A | 1977 | 1,145 |
| 5 | Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation | Journal of the American Chemical Society | 2017 | 714 |
| 6 | Density functional theory is straying from the path toward the exact functional | Science | 2017 | 711 |
| 7 | Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional | Nature Chemistry | 2016 | 698 |
| 8 | Understanding band gaps of solids in generalized Kohn–Sham theory | Proceedings of the National Academy of Sciences of the United States of America | 2017 | 423 |
| 9 | Orbital electron capture by the nucleus | Reviews of Modern Physics | 1977 | 362 |
| 10 | Ab initio theory and modeling of water | Proceedings of the National Academy of Sciences of the United States of America | 2017 | 340 |
| 11 | Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation | Journal of Physical Chemistry Letters | 2020 | 335 |
| 12 | Theory of Nonlinear Transport Processes: Nonlinear Shear Viscosity and Normal Stress Effects | Physical Review A | 1973 | 325 |
| 13 | Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation | Physical Review X | 2016 | 321 |
| 14 | Some exact results for dilute mixed-valent and heavy-fermion systems | Physics Reports | 1989 | 318 |
| 15 | Cu–In Halide Perovskite Solar Absorbers | Journal of the American Chemical Society | 2017 | 316 |
| 16 | Integrable narrow-band model with possible relevance to heavy-fermion systems | Physical Review B | 1987 | 277 |
| 17 | The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water | Journal of Chemical Physics | 2014 | 276 |
| 18 | Emergence of room-temperature ferroelectricity at reduced dimensions | Science | 2015 | 259 |
| 19 | Electronic structure and bonding properties of cobalt oxide in the spinel structure | Physical Review B | 2011 | 258 |
| 20 | A Cellular Automaton Model of Early Tumor Growth and Invasion: The Effects of Native Tissue Vascularity and Increased Anaerobic Tumor Metabolism | Journal of Theoretical Biology | 2001 | 239 |
| 21 | A mixed-valence copper coordination polymer generated by hydrothermal metal/ligand redox reactionsElectronic supplementary (ESI) available: the effective molar magnetic moment µeff of 1 vs. T. See http://www.rsc.org/suppdata/cc/b2/b203301a/ | Chemical Communications | 2002 | 236 |
| 22 | Growth of fluctuations in quenched time-dependent Ginzburg-Landau model systems | Physical Review A | 1978 | 214 |
| 23 | Effect of Intercalated Metals on the Electrocatalytic Activity of 1T-MoS2 for the Hydrogen Evolution Reaction | ACS Energy Letters | 2018 | 211 |
| 24 | Crystal Structures, Optical Properties, and Effective Mass Tensors of CH3NH3PbX3 (X = I and Br) Phases Predicted from HSE06 | Journal of Physical Chemistry Letters | 2014 | 209 |
| 25 | Exploiting dimensionality and defect mitigation to create tunable microwave dielectrics | Nature | 2013 | 204 |
| 26 | MnO2polymorphs in density functional theory">Energetics ofMnO2polymorphs in density functional theory | Physical Review B | 2016 | 204 |
| 27 | Quantum chaos in ultracold collisions of gas-phase erbium atoms | Nature | 2014 | 196 |
| 28 | Parton distributions and lattice QCD calculations: A community white paper | Progress in Particle and Nuclear Physics | 2018 | 186 |
| 29 | A time-dependent Hartree–Fock approach for studying the electronic optical response of molecules in intense fields | Physical Chemistry Chemical Physics | 2005 | 180 |
| 30 | New Measurement of Antineutrino Oscillation with the Full Detector Configuration at Daya Bay | Physical Review Letters | 2015 | 176 |
| 31 | Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer | Nature Chemistry | 2018 | 175 |
| 32 | Generalized parton correlation functions for a spin-1/2 hadron | Journal of High Energy Physics | 2009 | 172 |
| 33 | Correlated random walk in lattices: Tracer diffusion at general concentration | Physical Review B | 1983 | 168 |
| 34 | Density Functionals that Recognize Covalent, Metallic, and Weak Bonds | Physical Review Letters | 2013 | 168 |
| 35 | Communication: Self-interaction correction with unitary invariance in density functional theory | Journal of Chemical Physics | 2014 | 168 |
| 36 | Measurement of the Electron Antineutrino Oscillation with 1958 Days of Operation at Daya Bay | Physical Review Letters | 2018 | 168 |
| 37 | Effective Masses and Electronic and Optical Properties of Nontoxic MASnX3 (X = Cl, Br, and I) Perovskite Structures as Solar Cell Absorber: A Theoretical Study Using HSE06 | Journal of Physical Chemistry C | 2014 | 165 |
| 38 | Ultraviolet surprise: Efficient soft x-ray high-harmonic generation in multiply ionized plasmas | Science | 2015 | 165 |
| 39 | Measurement of the Reactor Antineutrino Flux and Spectrum at Daya Bay | Physical Review Letters | 2016 | 161 |
| 40 | Reducing the Viscosity of Crude Oil by Pulsed Electric or Magnetic Field | Energy & Fuels | 2006 | 160 |
| 41 | Ambient Electrosynthesis of Ammonia: Electrode Porosity and Composition Engineering | Angewandte Chemie - International Edition | 2018 | 160 |
| 42 | Multifunctional Microporous MOFs Exhibiting Gas/Hydrocarbon Adsorption Selectivity, Separation Capability and Three‐Dimensional Magnetic Ordering | Advanced Functional Materials | 2008 | 159 |
| 43 | Anisotropy in elasticity and thermal conductivity of monazite-type REPO4 (RE=La, Ce, Nd, Sm, Eu and Gd) from first-principles calculations | Acta Materialia | 2013 | 159 |
| 44 | Efficient first-principles prediction of solid stability: Towards chemical accuracy | Npj Computational Materials | 2018 | 157 |
| 45 | Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA | Physical Review B | 2017 | 156 |
| 46 | Long-Time Tails and the Large-Eddy Behavior of a Randomly Stirred Fluid | Physical Review Letters | 1976 | 153 |
| 47 | Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction | Physical Review B | 2016 | 152 |
| 48 | 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 | 152 |
| 49 | Super-strong magnetorheological fluids | Journal of Physics Condensed Matter | 2001 | 147 |
| 50 | Consequences of the renormalization group for the thermodynamics of fluids near the critical point | Physical Review A | 1981 | 144 |
