# | 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 | Density-functional exchange-energy approximation with correct asymptotic behavior | Physical Review A | 1988 | 46,818 |
3 | 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 |
4 | Comparison of simple potential functions for simulating liquid water | Journal of Chemical Physics | 1983 | 34,333 |
5 | Equation of State Calculations by Fast Computing Machines | Journal of Chemical Physics | 1953 | 30,367 |
6 | Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | Journal of Chemical Physics | 1989 | 27,560 |
7 | Molecular dynamics with coupling to an external bath | Journal of Chemical Physics | 1984 | 25,760 |
8 | Particle mesh Ewald: AnN⋅log(N) method for Ewald sums in large systems | Journal of Chemical Physics | 1993 | 24,656 |
9 | Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy | Physical Chemistry Chemical Physics | 2005 | 20,342 |
10 | A smooth particle mesh Ewald method | Journal of Chemical Physics | 1995 | 18,266 |
11 | Canonical dynamics: Equilibrium phase-space distributions | Physical Review A | 1985 | 17,960 |
12 | A climbing image nudged elastic band method for finding saddle points and minimum energy paths | Journal of Chemical Physics | 2000 | 15,067 |
13 | Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions | Journal of Chemical Physics | 1980 | 14,940 |
14 | 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 |
15 | A unified formulation of the constant temperature molecular dynamics methods | Journal of Chemical Physics | 1984 | 14,484 |
16 | A new mixing of Hartree–Fock and local density‐functional theories | Journal of Chemical Physics | 1993 | 14,273 |
17 | Toward reliable density functional methods without adjustable parameters: The PBE0 model | Journal of Chemical Physics | 1999 | 14,178 |
18 | Hybrid functionals based on a screened Coulomb potential | Journal of Chemical Physics | 2003 | 14,063 |
19 | 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 |
20 | Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions | Journal of Chemical Physics | 1992 | 13,437 |
21 | Electronics and optoelectronics of two-dimensional transition metal dichalcogenides | Nature Nanotechnology | 2012 | 13,346 |
22 | Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg | Journal of Chemical Physics | 1985 | 12,620 |
23 | Single-layer MoS2 transistors | Nature Nanotechnology | 2011 | 12,612 |
24 | Canonical sampling through velocity rescaling | Journal of Chemical Physics | 2007 | 11,867 |
25 | A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) | Chemical Physics Letters | 2004 | 11,492 |
26 | Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections | Physical Chemistry Chemical Physics | 2008 | 10,464 |
27 | Kinetics of Phase Change. I General Theory | Journal of Chemical Physics | 1939 | 10,185 |
28 | Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I | Journal of Chemical Physics | 1955 | 9,886 |
29 | Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi | Journal of Chemical Physics | 1985 | 9,349 |
30 | Raman Spectrum of Graphite | Journal of Chemical Physics | 1970 | 9,322 |
31 | An all‐electron numerical method for solving the local density functional for polyatomic molecules | Journal of Chemical Physics | 1990 | 9,193 |
32 | From molecules to solids with the DMol3 approach | Journal of Chemical Physics | 2000 | 9,082 |
33 | 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 |
34 | Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics | Journal of Chemical Physics | 1941 | 8,826 |
35 | Natural population analysis | Journal of Chemical Physics | 1985 | 8,757 |
36 | Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon | Journal of Chemical Physics | 1993 | 8,623 |
37 | Free Energy of a Nonuniform System. I. Interfacial Free Energy | Journal of Chemical Physics | 1958 | 8,589 |
38 | Fully optimized contracted Gaussian basis sets for atoms Li to Kr | Journal of Chemical Physics | 1992 | 8,555 |
39 | Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 | Journal of Chemical Physics | 1980 | 8,514 |
40 | Processable aqueous dispersions of graphene nanosheets | Nature Nanotechnology | 2008 | 8,393 |
41 | Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr | Journal of Chemical Physics | 1994 | 8,170 |
42 | A Theory of Sensitized Luminescence in Solids | Journal of Chemical Physics | 1953 | 7,966 |
43 | Electronic structure calculations on workstation computers: The program system turbomole | Chemical Physics Letters | 1989 | 7,917 |
44 | Kinetics of Phase Change. II Transformation‐Time Relations for Random Distribution of Nuclei | Journal of Chemical Physics | 1940 | 7,856 |
45 | Orbital angular momentum of light and the transformation of Laguerre-Gaussian laser modes | Physical Review A | 1992 | 7,800 |
46 | Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects | Chemical Physics | 1981 | 7,777 |
47 | Sensitive measurement of optical nonlinearities using a single beam | IEEE Journal of Quantum Electronics | 1990 | 7,729 |
48 | Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets | Journal of Chemical Physics | 1984 | 7,488 |
49 | Nanocarriers as an emerging platform for cancer therapy | Nature Nanotechnology | 2007 | 7,469 |
50 | A fifth-order perturbation comparison of electron correlation theories | Chemical Physics Letters | 1989 | 7,448 |
51 | Roll-to-roll production of 30-inch graphene films for transparent electrodes | Nature Nanotechnology | 2010 | 7,294 |
52 | Spin Diffusion Measurements: Spin Echoes in the Presence of a Time‐Dependent Field Gradient | Journal of Chemical Physics | 1965 | 7,292 |
53 | Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements | Journal of Chemical Physics | 1982 | 7,209 |
54 | Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points | Journal of Chemical Physics | 2000 | 7,115 |
55 | Black phosphorus field-effect transistors | Nature Nanotechnology | 2014 | 7,071 |
56 | Graphene photonics and optoelectronics | Nature Photonics | 2010 | 6,719 |
57 | Intensities of Crystal Spectra of Rare‐Earth Ions | Journal of Chemical Physics | 1962 | 6,660 |
58 | Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr | Chemical Physics Letters | 1989 | 6,521 |
59 | Observation of a single-beam gradient force optical trap for dielectric particles | Optics Letters | 1986 | 6,435 |
60 | Raman spectra of pyridine adsorbed at a silver electrode | Chemical Physics Letters | 1974 | 6,200 |
61 | Chemical methods for the production of graphenes | Nature Nanotechnology | 2009 | 6,035 |
62 | A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics | Journal of Chemical Physics | 1997 | 5,950 |
63 | Granulation, Phase Change, and Microstructure Kinetics of Phase Change. III | Journal of Chemical Physics | 1941 | 5,944 |
64 | High-performance lithium battery anodes using silicon nanowires | Nature Nanotechnology | 2008 | 5,860 |
65 | Boron nitride substrates for high-quality graphene electronics | Nature Nanotechnology | 2010 | 5,794 |
66 | The emergence of perovskite solar cells | Nature Photonics | 2014 | 5,727 |
67 | Quantum computation with quantum dots | Physical Review A | 1998 | 5,712 |
68 | Accurate Coulomb-fitting basis sets for H to Rn | Physical Chemistry Chemical Physics | 2006 | 5,695 |
69 | A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples | Journal of Chemical Physics | 1982 | 5,682 |
70 | An improved algorithm for reaction path following | Journal of Chemical Physics | 1989 | 5,658 |
71 | Raman spectroscopy as a versatile tool for studying the properties of graphene | Nature Nanotechnology | 2013 | 5,652 |
72 | Roothaan-Hartree-Fock atomic wavefunctions | Atomic Data and Nuclear Data Tables | 1974 | 5,517 |
73 | Hartree-Slater subshell photoionization cross-sections at 1254 and 1487 eV | Journal of Electron Spectroscopy and Related Phenomena | 1976 | 5,512 |
74 | A simple measure of electron localization in atomic and molecular systems | Journal of Chemical Physics | 1990 | 5,459 |
75 | High-yield production of graphene by liquid-phase exfoliation of graphite | Nature Nanotechnology | 2008 | 5,431 |
76 | Cutting-edge terahertz technology | Nature Photonics | 2007 | 5,413 |
77 | On the Temperature Dependence of Cooperative Relaxation Properties in Glass‐Forming Liquids | Journal of Chemical Physics | 1965 | 5,353 |
78 | On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I | Journal of Chemical Physics | 1956 | 5,341 |
79 | Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule | Journal of Chemical Physics | 1965 | 5,338 |
80 | Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory | Chemical Physics Letters | 1996 | 5,263 |
81 | X-Ray Interactions: Photoabsorption, Scattering, Transmission, and Reflection at E = 50-30,000 eV, Z = 1-92 | Atomic Data and Nuclear Data Tables | 1993 | 5,244 |
82 | Intrinsic peroxidase-like activity of ferromagnetic nanoparticles | Nature Nanotechnology | 2007 | 5,080 |
83 | Breaking the diffraction resolution limit by stimulated emission: stimulated-emission-depletion fluorescence microscopy | Optics Letters | 1994 | 5,062 |
84 | Gaussian‐Type Functions for Polyatomic Systems. I | Journal of Chemical Physics | 1965 | 5,027 |
85 | Rationale for mixing exact exchange with density functional approximations | Journal of Chemical Physics | 1996 | 4,987 |
86 | Practical cone-beam algorithm | Journal of the Optical Society of America A: Optics and Image Science, and Vision | 1984 | 4,978 |
87 | Molecular dynamics simulations at constant pressure and/or temperature | Journal of Chemical Physics | 1980 | 4,933 |
88 | Influence of the exchange screening parameter on the performance of screened hybrid functionals | Journal of Chemical Physics | 2006 | 4,894 |
89 | Graphene transistors | Nature Nanotechnology | 2010 | 4,822 |
90 | Equation of State for Nonattracting Rigid Spheres | Journal of Chemical Physics | 1969 | 4,808 |
91 | Reviving the lithium metal anode for high-energy batteries | Nature Nanotechnology | 2017 | 4,804 |
92 | Investigation of exchange processes by two‐dimensional NMR spectroscopy | Journal of Chemical Physics | 1979 | 4,787 |
93 | Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First‐Row Atoms | Journal of Chemical Physics | 1970 | 4,772 |
94 | The Activated Complex in Chemical Reactions | Journal of Chemical Physics | 1935 | 4,698 |
95 | An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules | Journal of Chemical Physics | 1998 | 4,690 |
96 | Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold | Journal of Chemical Physics | 1998 | 4,596 |
97 | Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103 | Atomic Data and Nuclear Data Tables | 1985 | 4,590 |
98 | An Extended Hückel Theory. I. Hydrocarbons | Journal of Chemical Physics | 1963 | 4,583 |
99 | Relativistic Calculation of Anomalous Scattering Factors for X Rays | Journal of Chemical Physics | 1970 | 4,557 |
100 | Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids | Journal of Chemical Physics | 1971 | 4,429 |