| # | Title | Journal | Year | Citations |
|---|
| 1 | QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials | Journal of Physics Condensed Matter | 2009 | 18,183 |
| 2 | Advanced capabilities for materials modelling with Quantum ESPRESSO | Journal of Physics Condensed Matter | 2017 | 4,303 |
| 3 | Raman Spectra of Graphite Oxide and Functionalized Graphene Sheets | Nano Letters | 2008 | 3,995 |
| 4 | Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals | Nature | 2017 | 3,260 |
| 5 | Observation of a large-gap topological-insulator class with a single Dirac cone on the surface | Nature Physics | 2009 | 3,207 |
| 6 | Advances in molecular quantum chemistry contained in the Q-Chem 4 program package | Molecular Physics | 2015 | 2,561 |
| 7 | Merging Photoredox Catalysis with Organocatalysis: The Direct Asymmetric Alkylation of Aldehydes | Science | 2008 | 2,023 |
| 8 | Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2 Fixation | Chemical Reviews | 2013 | 1,786 |
| 9 | Maximally localized Wannier functions for entangled energy bands | Physical Review B | 2001 | 1,546 |
| 10 | Teaching lasers to control molecules | Physical Review Letters | 1992 | 1,409 |
| 11 | Light-Driven Heterogeneous Reduction of Carbon Dioxide: Photocatalysts and Photoelectrodes | Chemical Reviews | 2015 | 1,386 |
| 12 | Structural identification of a bacterial quorum-sensing signal containing boron | Nature | 2002 | 1,379 |
| 13 | Large, non-saturating magnetoresistance in WTe2 | Nature | 2014 | 1,329 |
| 14 | Structure and energetics of stoichiometricTiO2anatase surfaces | Physical Review B | 2001 | 1,258 |
| 15 | THE CHEMICAL CYCLE AND BIOACCUMULATION OF MERCURY | Annual Review of Ecology, Evolution, and Systematics | 1998 | 1,249 |
| 16 | Ultrahigh mobility and giant magnetoresistance in the Dirac semimetal Cd3As2 | Nature Materials | 2015 | 1,197 |
| 17 | Efficient perovskite light-emitting diodes featuring nanometre-sized crystallites | Nature Photonics | 2017 | 1,175 |
| 18 | The Dalton quantum chemistry program system | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2014 | 1,166 |
| 19 | Trifluoromethylation of arenes and heteroarenes by means of photoredox catalysis | Nature | 2011 | 1,144 |
| 20 | Accurate and Efficient Method for Many-Body van der Waals Interactions | Physical Review Letters | 2012 | 1,120 |
| 21 | The size of the proton | Nature | 2010 | 1,113 |
| 22 | Observation of Unconventional Quantum Spin Textures in Topological Insulators | Science | 2009 | 1,084 |
| 23 | Inhibition of PRC2 Activity by a Gain-of-Function H3 Mutation Found in Pediatric Glioblastoma | Science | 2013 | 1,074 |
| 24 | Improving the Density of Jammed Disordered Packings Using Ellipsoids | Science | 2004 | 1,069 |
| 25 | Whither the Future of Controlling Quantum Phenomena? | Science | 2000 | 1,045 |
| 26 | Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics | Physical Review Letters | 2018 | 1,006 |
| 27 | A chemical switch for inhibitor-sensitive alleles of any protein kinase | Nature | 2000 | 1,001 |
| 28 | Atomic charges derived from electrostatic potentials: A detailed study | Journal of Computational Chemistry | 1987 | 984 |
| 29 | Experimental Realization of a Three-Dimensional Dirac Semimetal | Physical Review Letters | 2014 | 978 |
| 30 | Electronic and magnetic phase diagram of β-Fe1.01Se with superconductivity at 36.7 K under pressure | Nature Materials | 2009 | 943 |
| 31 | Coherent Control of Quantum Dynamics: The Dream Is Alive | Science | 1993 | 937 |
| 32 | Evidence for the chiral anomaly in the Dirac semimetal Na 3 Bi | Science | 2015 | 927 |
| 33 | CuxBi2Se3and its Implications for Pairing in the Undoped Topological Insulator">Superconductivity inCuxBi2Se3and its Implications for Pairing in the Undoped Topological Insulator | Physical Review Letters | 2010 | 912 |
| 34 | Topological surface states protected from backscattering by chiral spin texture | Nature | 2009 | 910 |
| 35 | The return of metabolism: biochemistry and physiology of the pentose phosphate pathway | Biological Reviews | 2015 | 908 |
| 36 | Bi2Te3andSb2Te3">Observation of Time-Reversal-Protected Single-Dirac-Cone Topological-Insulator States inBi2Te3andSb2Te3 | Physical Review Letters | 2009 | 881 |
| 37 | Beyond Dirac and Weyl fermions: Unconventional quasiparticles in conventional crystals | Science | 2016 | 881 |
| 38 | Giant anomalous Hall effect in a ferromagnetic kagome-lattice semimetal | Nature Physics | 2018 | 876 |
| 39 | N-doped TiO2: Theory and experiment | Chemical Physics | 2007 | 864 |
| 40 | Discovery of an α-Amino C–H Arylation Reaction Using the Strategy of Accelerated Serendipity | Science | 2011 | 858 |
| 41 | Selective Bond Dissociation and Rearrangement with Optimally Tailored, Strong-Field Laser Pulses | Science | 2001 | 836 |
| 42 | BOLD Responses Reflecting Dopaminergic Signals in the Human Ventral Tegmental Area | Science | 2008 | 831 |
| 43 | Superconductivity in CuxTiSe2 | Nature Physics | 2006 | 812 |
| 44 | A New Approach to the Theory of Relaxing Polymeric Media | Journal of Chemical Physics | 1946 | 804 |
| 45 | Light Absorption and Energy Transfer in the Antenna Complexes of Photosynthetic Organisms | Chemical Reviews | 2017 | 802 |
| 46 | Quantum ESPRESSO toward the exascale | Journal of Chemical Physics | 2020 | 796 |
| 47 | The development of anticancer ruthenium(ii) complexes: from single molecule compounds to nanomaterials | Chemical Society Reviews | 2017 | 793 |
| 48 | Quantum Oscillations and Hall Anomaly of Surface States in the Topological Insulator Bi 2 Te 3 | Science | 2010 | 767 |
| 49 | Optimal control of quantum-mechanical systems: Existence, numerical approximation, and applications | Physical Review A | 1988 | 754 |
| 50 | Synthetic Water-Oxidation Catalysts for Artificial Photosynthetic Water Oxidation† | Chemical Reviews | 1997 | 734 |
