| # | Title | Journal | Year | Citations |
|---|
| 1 | Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set | Physical Review B | 1996 | 88,250 |
| 2 | Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density | Physical Review B | 1988 | 86,607 |
| 3 | Projector augmented-wave method | Physical Review B | 1994 | 66,022 |
| 4 | From ultrasoft pseudopotentials to the projector augmented-wave method | Physical Review B | 1999 | 61,625 |
| 5 | Special points for Brillouin-zone integrations | Physical Review B | 1976 | 55,073 |
| 6 | Ab initiomolecular dynamics for liquid metals | Physical Review B | 1993 | 35,096 |
| 7 | The rise of graphene | Nature Materials | 2007 | 35,008 |
| 8 | Crystal structure refinement withSHELXL | Acta Crystallographica Section C, Structural Chemistry | 2015 | 30,441 |
| 9 | An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experiments | Journal of Materials Research | 1992 | 22,457 |
| 10 | Accurate and simple analytic representation of the electron-gas correlation energy | Physical Review B | 1992 | 22,081 |
| 11 | Soft self-consistent pseudopotentials in a generalized eigenvalue formalism | Physical Review B | 1990 | 20,195 |
| 12 | The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors | Molecular Physics | 1970 | 20,046 |
| 13 | Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation | Physical Review B | 1992 | 19,217 |
| 14 | SHELXT– Integrated space-group and crystal-structure determination | Acta Crystallographica Section A: Foundations and Advances | 2015 | 18,933 |
| 15 | Self-interaction correction to density-functional approximations for many-electron systems | Physical Review B | 1981 | 18,412 |
| 16 | QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials | Journal of Physics Condensed Matter | 2009 | 18,183 |
| 17 | Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium | Physical Review B | 1994 | 17,829 |
| 18 | Density-functional approximation for the correlation energy of the inhomogeneous electron gas | Physical Review B | 1986 | 16,966 |
| 19 | Optical Constants of the Noble Metals | Physical Review B | 1972 | 16,775 |
| 20 | Efficient pseudopotentials for plane-wave calculations | Physical Review B | 1991 | 14,468 |
| 21 | Materials for electrochemical capacitors | Nature Materials | 2008 | 14,090 |
| 22 | Electronics and optoelectronics of two-dimensional transition metal dichalcogenides | Nature Nanotechnology | 2012 | 13,346 |
| 23 | Recent advances in magnetic structure determination by neutron powder diffraction | Physica B: Condensed Matter | 1993 | 13,003 |
| 24 | Single-layer MoS2 transistors | Nature Nanotechnology | 2011 | 12,612 |
| 25 | Possible highT c superconductivity in the Ba?La?Cu?O system | European Physical Journal B | 1986 | 12,605 |
| 26 | Interpretation of Raman spectra of disordered and amorphous carbon | Physical Review B | 2000 | 12,419 |
| 27 | Nonlinear total variation based noise removal algorithms | Physica D: Nonlinear Phenomena | 1992 | 12,211 |
| 28 | Superior Thermal Conductivity of Single-Layer Graphene | Nano Letters | 2008 | 11,726 |
| 29 | Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study | Physical Review B | 1998 | 10,657 |
| 30 | A metal-free polymeric photocatalyst for hydrogen production from water under visible light | Nature Materials | 2009 | 10,442 |
| 31 | Numerical solution of initial boundary value problems involving maxwell's equations in isotropic media | IEEE Transactions on Antennas and Propagation | 1966 | 10,337 |
| 32 | Finding and evaluating community structure in networks | Physical Review E | 2004 | 9,503 |
| 33 | First principles methods using CASTEP | Zeitschrift Fur Kristallographie - Crystalline Materials | 2005 | 9,458 |
| 34 | Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes | Advanced Engineering Materials | 2004 | 9,163 |
| 35 | The SIESTA method forab initioorder-Nmaterials simulation | Journal of Physics Condensed Matter | 2002 | 9,150 |
| 36 | Complex thermoelectric materials | Nature Materials | 2008 | 9,012 |
| 37 | Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool | Modelling and Simulation in Materials Science and Engineering | 2010 | 8,805 |
| 38 | A Statistical Distribution Function of Wide Applicability | Journal of Applied Mechanics, Transactions ASME | 1951 | 8,578 |
| 39 | Optical Properties and Electronic Structure of Amorphous Germanium | Physica Status Solidi (B): Basic Research | 1966 | 8,524 |
| 40 | Processable aqueous dispersions of graphene nanosheets | Nature Nanotechnology | 2008 | 8,393 |
| 41 | First-principles simulation: ideas, illustrations and the CASTEP code | Journal of Physics Condensed Matter | 2002 | 8,382 |
| 42 | A molecular dynamics method for simulations in the canonical ensemble | Molecular Physics | 1984 | 8,175 |
| 43 | Li–O2 and Li–S batteries with high energy storage | Nature Materials | 2012 | 8,166 |
| 44 | Nanostructured materials for advanced energy conversion and storage devices | Nature Materials | 2005 | 8,114 |
| 45 | Emerging Photoluminescence in Monolayer MoS2 | Nano Letters | 2010 | 7,897 |
| 46 | Sensitive measurement of optical nonlinearities using a single beam | IEEE Journal of Quantum Electronics | 1990 | 7,729 |
| 47 | Graphene-Based Ultracapacitors | Nano Letters | 2008 | 7,599 |
| 48 | Nanocarriers as an emerging platform for cancer therapy | Nature Nanotechnology | 2007 | 7,469 |
| 49 | Plasmonics for improved photovoltaic devices | Nature Materials | 2010 | 7,449 |
| 50 | The kinetics of precipitation from supersaturated solid solutions | Journal of Physics and Chemistry of Solids | 1961 | 7,402 |
| 51 | First principles phonon calculations in materials science | Scripta Materialia | 2015 | 7,324 |
| 52 | Roll-to-roll production of 30-inch graphene films for transparent electrodes | Nature Nanotechnology | 2010 | 7,294 |
| 53 | Magnetism from conductors and enhanced nonlinear phenomena | IEEE Transactions on Microwave Theory and Techniques | 1999 | 7,290 |
| 54 | Determining Lyapunov exponents from a time series | Physica D: Nonlinear Phenomena | 1985 | 7,198 |
| 55 | Detection of individual gas molecules adsorbed on graphene | Nature Materials | 2007 | 7,114 |
| 56 | Black phosphorus field-effect transistors | Nature Nanotechnology | 2014 | 7,071 |
| 57 | Ultrahigh electron mobility in suspended graphene | Solid State Communications | 2008 | 6,963 |
| 58 | The surface science of titanium dioxide | Surface Science Reports | 2003 | 6,917 |
| 59 | Phospho‐olivines as Positive‐Electrode Materials for Rechargeable Lithium Batteries | Journal of the Electrochemical Society | 1997 | 6,885 |
| 60 | Nanocrystals of Cesium Lead Halide Perovskites (CsPbX3, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut | Nano Letters | 2015 | 6,814 |
| 61 | A Path Independent Integral and the Approximate Analysis of Strain Concentration by Notches and Cracks | Journal of Applied Mechanics, Transactions ASME | 1968 | 6,792 |
| 62 | Ab initiomolecular dynamics for open-shell transition metals | Physical Review B | 1993 | 6,534 |
| 63 | Yielding of steel sheets containing slits | Journal of the Mechanics and Physics of Solids | 1960 | 6,462 |
| 64 | Raman spectroscopy of graphene and graphite: Disorder, electron–phonon coupling, doping and nonadiabatic effects | Solid State Communications | 2007 | 6,322 |
| 65 | Measurement of hardness and elastic modulus by instrumented indentation: Advances in understanding and refinements to methodology | Journal of Materials Research | 2004 | 6,313 |
| 66 | Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals | Physical Review B | 1999 | 6,206 |
| 67 | High-precision sampling for Brillouin-zone integration in metals | Physical Review B | 1989 | 6,201 |
| 68 | LATTICE BOLTZMANN METHOD FOR FLUID FLOWS | Annual Review of Fluid Mechanics | 1998 | 6,195 |
| 69 | Biosensing with plasmonic nanosensors | Nature Materials | 2008 | 6,152 |
| 70 | Linear methods in band theory | Physical Review B | 1975 | 6,141 |
| 71 | Constitution of Binary Alloys | Journal of the Electrochemical Society | 1958 | 6,114 |
| 72 | Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals | Physical Review B | 1984 | 6,059 |
| 73 | Understanding biophysicochemical interactions at the nano–bio interface | Nature Materials | 2009 | 6,046 |
| 74 | Chemical methods for the production of graphenes | Nature Nanotechnology | 2009 | 6,035 |
| 75 | Band theory and Mott insulators: HubbardUinstead of StonerI | Physical Review B | 1991 | 6,031 |
| 76 | Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Cr, Mn, Fe, Co and Ni | Applied Surface Science | 2011 | 6,012 |
| 77 | Improved tetrahedron method for Brillouin-zone integrations | Physical Review B | 1994 | 5,977 |
| 78 | Microstructural development in equiatomic multicomponent alloys | Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing | 2004 | 5,917 |
| 79 | Current-driven excitation of magnetic multilayers | Journal of Magnetism and Magnetic Materials | 1996 | 5,884 |
| 80 | High-performance lithium battery anodes using silicon nanowires | Nature Nanotechnology | 2008 | 5,860 |
| 81 | Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells | Nature Materials | 2014 | 5,796 |
| 82 | Boron nitride substrates for high-quality graphene electronics | Nature Nanotechnology | 2010 | 5,794 |
| 83 | Quantum dot bioconjugates for imaging, labelling and sensing | Nature Materials | 2005 | 5,774 |
| 84 | TiO2 photocatalysis and related surface phenomena | Surface Science Reports | 2008 | 5,758 |
| 85 | Raman spectroscopy as a versatile tool for studying the properties of graphene | Nature Nanotechnology | 2013 | 5,652 |
| 86 | Polymer-layered silicate nanocomposites: preparation, properties and uses of a new class of materials | Materials Science and Engineering Reports | 2000 | 5,527 |
| 87 | Hirshfeld surface analysis | CrystEngComm | 2009 | 5,526 |
| 88 | Hartree-Slater subshell photoionization cross-sections at 1254 and 1487 eV | Journal of Electron Spectroscopy and Related Phenomena | 1976 | 5,512 |
| 89 | High-Resolution X-Ray Photoemission Spectrum of the Valence Bands of Gold | Physical Review B | 1972 | 5,483 |
| 90 | Generalized gradient approximation for the exchange-correlation hole of a many-electron system | Physical Review B | 1996 | 5,433 |
| 91 | High-yield production of graphene by liquid-phase exfoliation of graphite | Nature Nanotechnology | 2008 | 5,431 |
| 92 | Continuum Theory of Ductile Rupture by Void Nucleation and Growth: Part I—Yield Criteria and Flow Rules for Porous Ductile Media | Journal of Engineering Materials and Technology, Transactions of the ASME | 1977 | 5,353 |
| 93 | Li-ion battery materials: present and future | Materials Today | 2015 | 5,353 |
| 94 | Convective Transport in Nanofluids | Journal of Heat Transfer | 2006 | 5,283 |
| 95 | High-efficiency solution processable polymer photovoltaic cells by self-organization of polymer blends | Nature Materials | 2005 | 5,281 |
| 96 | A highly ordered nanostructured carbon–sulphur cathode for lithium–sulphur batteries | Nature Materials | 2009 | 5,250 |
| 97 | On the identification of a vortex | Journal of Fluid Mechanics | 1995 | 5,242 |
| 98 | Friction stir welding and processing | Materials Science and Engineering Reports | 2005 | 5,241 |
| 99 | Nanowire dye-sensitized solar cells | Nature Materials | 2005 | 5,232 |
| 100 | Diamond-like amorphous carbon | Materials Science and Engineering Reports | 2002 | 5,220 |
