# | Title | Journal | Year | Citations |
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1 | Density‐functional thermochemistry. III. The role of exact exchange | Journal of Chemical Physics | 1993 | 91,707 |
2 | Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set | Physical Review B | 1996 | 88,250 |
3 | Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density | Physical Review B | 1988 | 86,607 |
4 | Projector augmented-wave method | Physical Review B | 1994 | 66,022 |
5 | From ultrasoft pseudopotentials to the projector augmented-wave method | Physical Review B | 1999 | 61,625 |
6 | Special points for Brillouin-zone integrations | Physical Review B | 1976 | 55,073 |
7 | Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set | Computational Materials Science | 1996 | 54,900 |
8 | A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu | Journal of Chemical Physics | 2010 | 35,972 |
9 | Ab initiomolecular dynamics for liquid metals | Physical Review B | 1993 | 35,096 |
10 | The rise of graphene | Nature Materials | 2007 | 35,008 |
11 | Comparison of simple potential functions for simulating liquid water | Journal of Chemical Physics | 1983 | 34,333 |
12 | Crystal structure refinement withSHELXL | Acta Crystallographica Section C, Structural Chemistry | 2015 | 30,441 |
13 | Equation of State Calculations by Fast Computing Machines | Journal of Chemical Physics | 1953 | 30,367 |
14 | Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | Journal of Chemical Physics | 1989 | 27,560 |
15 | Molecular dynamics with coupling to an external bath | Journal of Chemical Physics | 1984 | 25,760 |
16 | Particle mesh Ewald: AnN⋅log(N) method for Ewald sums in large systems | Journal of Chemical Physics | 1993 | 24,656 |
17 | An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experiments | Journal of Materials Research | 1992 | 22,457 |
18 | Accurate and simple analytic representation of the electron-gas correlation energy | Physical Review B | 1992 | 22,081 |
19 | Soft self-consistent pseudopotentials in a generalized eigenvalue formalism | Physical Review B | 1990 | 20,195 |
20 | Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation | Physical Review B | 1992 | 19,217 |
21 | SHELXT– Integrated space-group and crystal-structure determination | Acta Crystallographica Section A: Foundations and Advances | 2015 | 18,933 |
22 | Self-interaction correction to density-functional approximations for many-electron systems | Physical Review B | 1981 | 18,412 |
23 | A smooth particle mesh Ewald method | Journal of Chemical Physics | 1995 | 18,266 |
24 | QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials | Journal of Physics Condensed Matter | 2009 | 18,183 |
25 | Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium | Physical Review B | 1994 | 17,829 |
26 | Environmental Applications of Semiconductor Photocatalysis | Chemical Reviews | 1995 | 17,205 |
27 | Density-functional approximation for the correlation energy of the inhomogeneous electron gas | Physical Review B | 1986 | 16,966 |
28 | Optical Constants of the Noble Metals | Physical Review B | 1972 | 16,775 |
29 | Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint | Chemical Reviews | 1988 | 15,946 |
30 | A climbing image nudged elastic band method for finding saddle points and minimum energy paths | Journal of Chemical Physics | 2000 | 15,067 |
31 | Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions | Journal of Chemical Physics | 1980 | 14,940 |
32 | Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals | Journal of Chemical Physics | 1985 | 14,629 |
33 | A unified formulation of the constant temperature molecular dynamics methods | Journal of Chemical Physics | 1984 | 14,484 |
34 | Efficient pseudopotentials for plane-wave calculations | Physical Review B | 1991 | 14,468 |
35 | A new mixing of Hartree–Fock and local density‐functional theories | Journal of Chemical Physics | 1993 | 14,273 |
36 | Toward reliable density functional methods without adjustable parameters: The PBE0 model | Journal of Chemical Physics | 1999 | 14,178 |
37 | Quantum Mechanical Continuum Solvation Models | Chemical Reviews | 2005 | 14,149 |
38 | Materials for electrochemical capacitors | Nature Materials | 2008 | 14,090 |
39 | Hybrid functionals based on a screened Coulomb potential | Journal of Chemical Physics | 2003 | 14,063 |
40 | Dictionary of protein secondary structure: Pattern recognition of hydrogen-bonded and geometrical features | Biopolymers | 1983 | 13,990 |
41 | Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules | Journal of Chemical Physics | 1972 | 13,735 |
42 | Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions | Journal of Chemical Physics | 1992 | 13,437 |
43 | Electronics and optoelectronics of two-dimensional transition metal dichalcogenides | Nature Nanotechnology | 2012 | 13,346 |
44 | Recent advances in magnetic structure determination by neutron powder diffraction | Physica B: Condensed Matter | 1993 | 13,003 |
45 | All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins† | Journal of Physical Chemistry B | 1998 | 12,915 |
46 | Controlled growth of monodisperse silica spheres in the micron size range | Journal of Colloid and Interface Science | 1968 | 12,913 |
47 | Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg | Journal of Chemical Physics | 1985 | 12,620 |
48 | Single-layer MoS2 transistors | Nature Nanotechnology | 2011 | 12,612 |
49 | Possible highT c superconductivity in the Ba?La?Cu?O system | European Physical Journal B | 1986 | 12,605 |
50 | Synthesis of graphene-based nanosheets via chemical reduction of exfoliated graphite oxide | Carbon | 2007 | 12,577 |
51 | Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions | Journal of Physical Chemistry B | 2009 | 12,475 |
52 | Interpretation of Raman spectra of disordered and amorphous carbon | Physical Review B | 2000 | 12,419 |
53 | Gold Nanoparticles: Assembly, Supramolecular Chemistry, Quantum-Size-Related Properties, and Applications toward Biology, Catalysis, and Nanotechnology | Chemical Reviews | 2004 | 11,940 |
54 | Canonical sampling through velocity rescaling | Journal of Chemical Physics | 2007 | 11,867 |
55 | Superior Thermal Conductivity of Single-Layer Graphene | Nano Letters | 2008 | 11,726 |
56 | Palladium-Catalyzed Cross-Coupling Reactions of Organoboron Compounds | Chemical Reviews | 1995 | 11,707 |
57 | Room-Temperature Ionic Liquids. Solvents for Synthesis and Catalysis | Chemical Reviews | 1999 | 11,639 |
58 | Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results | Chemical Reviews | 1995 | 10,675 |
59 | Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study | Physical Review B | 1998 | 10,657 |
60 | A metal-free polymeric photocatalyst for hydrogen production from water under visible light | Nature Materials | 2009 | 10,442 |
61 | Kinetics of Phase Change. I General Theory | Journal of Chemical Physics | 1939 | 10,185 |
62 | Improved Synthesis of Graphene Oxide | ACS Nano | 2010 | 10,035 |
63 | Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I | Journal of Chemical Physics | 1955 | 9,886 |
64 | IntCal13 and Marine13 Radiocarbon Age Calibration Curves 0–50,000 Years cal BP | Radiocarbon | 2013 | 9,487 |
65 | First principles methods using CASTEP | Zeitschrift Fur Kristallographie - Crystalline Materials | 2005 | 9,458 |
66 | Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications | Chemical Reviews | 2007 | 9,393 |
67 | Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi | Journal of Chemical Physics | 1985 | 9,349 |
68 | Raman Spectrum of Graphite | Journal of Chemical Physics | 1970 | 9,322 |
69 | An all‐electron numerical method for solving the local density functional for polyatomic molecules | Journal of Chemical Physics | 1990 | 9,193 |
70 | Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes | Advanced Engineering Materials | 2004 | 9,163 |
71 | The SIESTA method forab initioorder-Nmaterials simulation | Journal of Physics Condensed Matter | 2002 | 9,150 |
72 | The ORCA program system | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 9,098 |
73 | From molecules to solids with the DMol3 approach | Journal of Chemical Physics | 2000 | 9,082 |
74 | Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules | Journal of Chemical Physics | 1971 | 9,062 |
75 | The Optical Properties of Metal Nanoparticles: The Influence of Size, Shape, and Dielectric Environment | Journal of Physical Chemistry B | 2003 | 9,036 |
76 | Complex thermoelectric materials | Nature Materials | 2008 | 9,012 |
77 | Graphene and Graphene Oxide: Synthesis, Properties, and Applications | Advanced Materials | 2010 | 8,959 |
78 | Challenges for Rechargeable Li Batteries | Chemistry of Materials | 2010 | 8,933 |
79 | Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics | Journal of Chemical Physics | 1941 | 8,826 |
80 | Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool | Modelling and Simulation in Materials Science and Engineering | 2010 | 8,805 |
81 | Natural population analysis | Journal of Chemical Physics | 1985 | 8,757 |
82 | The use of conductivity measurements in organic solvents for the characterisation of coordination compounds | Coordination Chemistry Reviews | 1971 | 8,738 |
83 | Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode | Journal of Physical Chemistry B | 2004 | 8,672 |
84 | Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon | Journal of Chemical Physics | 1993 | 8,623 |
85 | Free Energy of a Nonuniform System. I. Interfacial Free Energy | Journal of Chemical Physics | 1958 | 8,589 |
86 | Fully optimized contracted Gaussian basis sets for atoms Li to Kr | Journal of Chemical Physics | 1992 | 8,555 |
87 | Optical Properties and Electronic Structure of Amorphous Germanium | Physica Status Solidi (B): Basic Research | 1966 | 8,524 |
88 | Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 | Journal of Chemical Physics | 1980 | 8,514 |
89 | Processable aqueous dispersions of graphene nanosheets | Nature Nanotechnology | 2008 | 8,393 |
90 | First-principles simulation: ideas, illustrations and the CASTEP code | Journal of Physics Condensed Matter | 2002 | 8,382 |
91 | Solar Water Splitting Cells | Chemical Reviews | 2010 | 8,307 |
92 | One-Dimensional Nanostructures: Synthesis, Characterization, and Applications | Advanced Materials | 2003 | 8,229 |
93 | Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr | Journal of Chemical Physics | 1994 | 8,170 |
94 | Li–O2 and Li–S batteries with high energy storage | Nature Materials | 2012 | 8,166 |
95 | Nanostructured materials for advanced energy conversion and storage devices | Nature Materials | 2005 | 8,114 |
96 | Dye-Sensitized Solar Cells | Chemical Reviews | 2010 | 8,072 |
97 | A Theory of Sensitized Luminescence in Solids | Journal of Chemical Physics | 1953 | 7,966 |
98 | Two‐Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2 | Advanced Materials | 2011 | 7,931 |
99 | Emerging Photoluminescence in Monolayer MoS2 | Nano Letters | 2010 | 7,897 |
100 | Kinetics of Phase Change. II Transformation‐Time Relations for Random Distribution of Nuclei | Journal of Chemical Physics | 1940 | 7,856 |