# | 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 | 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 |
3 | Comparison of simple potential functions for simulating liquid water | Journal of Chemical Physics | 1983 | 34,333 |
4 | Equation of State Calculations by Fast Computing Machines | Journal of Chemical Physics | 1953 | 30,367 |
5 | Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | Journal of Chemical Physics | 1989 | 27,560 |
6 | Molecular dynamics with coupling to an external bath | Journal of Chemical Physics | 1984 | 25,760 |
7 | Particle mesh Ewald: AnN⋅log(N) method for Ewald sums in large systems | Journal of Chemical Physics | 1993 | 24,656 |
8 | The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals | Theoretical Chemistry Accounts | 2008 | 23,928 |
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 | The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors | Molecular Physics | 1970 | 20,046 |
11 | Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields | The Journal of Physical Chemistry | 1994 | 18,849 |
12 | van der Waals Volumes and Radii | The Journal of Physical Chemistry | 1964 | 18,361 |
13 | A smooth particle mesh Ewald method | Journal of Chemical Physics | 1995 | 18,266 |
14 | A modified single solution method for the determination of phosphate in natural waters | Analytica Chimica Acta | 1962 | 16,980 |
15 | A climbing image nudged elastic band method for finding saddle points and minimum energy paths | Journal of Chemical Physics | 2000 | 15,067 |
16 | Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions | Journal of Chemical Physics | 1980 | 14,940 |
17 | 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 |
18 | A unified formulation of the constant temperature molecular dynamics methods | Journal of Chemical Physics | 1984 | 14,484 |
19 | A new mixing of Hartree–Fock and local density‐functional theories | Journal of Chemical Physics | 1993 | 14,273 |
20 | Toward reliable density functional methods without adjustable parameters: The PBE0 model | Journal of Chemical Physics | 1999 | 14,178 |
21 | NMRPipe: A multidimensional spectral processing system based on UNIX pipes | Journal of Biomolecular NMR | 1995 | 14,090 |
22 | Hybrid functionals based on a screened Coulomb potential | Journal of Chemical Physics | 2003 | 14,063 |
23 | GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation | Journal of Chemical Theory and Computation | 2008 | 13,875 |
24 | 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 |
25 | Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions | Journal of Chemical Physics | 1992 | 13,437 |
26 | Electronics and optoelectronics of two-dimensional transition metal dichalcogenides | Nature Nanotechnology | 2012 | 13,346 |
27 | All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins† | Journal of Physical Chemistry B | 1998 | 12,915 |
28 | Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg | Journal of Chemical Physics | 1985 | 12,620 |
29 | Single-layer MoS2 transistors | Nature Nanotechnology | 2011 | 12,612 |
30 | 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 |
31 | Canonical sampling through velocity rescaling | Journal of Chemical Physics | 2007 | 11,867 |
32 | Superior Thermal Conductivity of Single-Layer Graphene | Nano Letters | 2008 | 11,726 |
33 | A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) | Chemical Physics Letters | 2004 | 11,492 |
34 | The missing term in effective pair potentials | The Journal of Physical Chemistry | 1987 | 11,279 |
35 | Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections | Physical Chemistry Chemical Physics | 2008 | 10,464 |
36 | Kinetics of Phase Change. I General Theory | Journal of Chemical Physics | 1939 | 10,185 |
37 | Critical Review of rate constants for reactions of hydrated electrons, hydrogen atoms and hydroxyl radicals (⋅OH/⋅O− in Aqueous Solution | Journal of Physical and Chemical Reference Data | 1988 | 10,156 |
38 | Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I | Journal of Chemical Physics | 1955 | 9,886 |
39 | Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi | Journal of Chemical Physics | 1985 | 9,349 |
40 | Raman Spectrum of Graphite | Journal of Chemical Physics | 1970 | 9,322 |
41 | An all‐electron numerical method for solving the local density functional for polyatomic molecules | Journal of Chemical Physics | 1990 | 9,193 |
42 | The ORCA program system | Wiley Interdisciplinary Reviews: Computational Molecular Science | 2012 | 9,098 |
43 | From molecules to solids with the DMol3 approach | Journal of Chemical Physics | 2000 | 9,082 |
44 | 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 |
45 | The Optical Properties of Metal Nanoparticles: The Influence of Size, Shape, and Dielectric Environment | Journal of Physical Chemistry B | 2003 | 9,036 |
46 | Abundances of the elements: Meteoritic and solar | Geochimica Et Cosmochimica Acta | 1989 | 8,968 |
47 | Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics | Journal of Chemical Physics | 1941 | 8,826 |
48 | Natural population analysis | Journal of Chemical Physics | 1985 | 8,757 |
49 | Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode | Journal of Physical Chemistry B | 2004 | 8,672 |
50 | Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon | Journal of Chemical Physics | 1993 | 8,623 |
51 | Free Energy of a Nonuniform System. I. Interfacial Free Energy | Journal of Chemical Physics | 1958 | 8,589 |
52 | Exact stochastic simulation of coupled chemical reactions | The Journal of Physical Chemistry | 1977 | 8,570 |
53 | Fully optimized contracted Gaussian basis sets for atoms Li to Kr | Journal of Chemical Physics | 1992 | 8,555 |
54 | Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 | Journal of Chemical Physics | 1980 | 8,514 |
55 | Processable aqueous dispersions of graphene nanosheets | Nature Nanotechnology | 2008 | 8,393 |
56 | A molecular dynamics method for simulations in the canonical ensemble | Molecular Physics | 1984 | 8,175 |
57 | Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr | Journal of Chemical Physics | 1994 | 8,170 |
58 | A Theory of Sensitized Luminescence in Solids | Journal of Chemical Physics | 1953 | 7,966 |
59 | Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model | Journal of Physical Chemistry A | 1998 | 7,948 |
60 | Electronic structure calculations on workstation computers: The program system turbomole | Chemical Physics Letters | 1989 | 7,917 |
61 | Emerging Photoluminescence in Monolayer MoS2 | Nano Letters | 2010 | 7,897 |
62 | Kinetics of Phase Change. II Transformation‐Time Relations for Random Distribution of Nuclei | Journal of Chemical Physics | 1940 | 7,856 |
63 | 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 |
64 | Graphene-Based Ultracapacitors | Nano Letters | 2008 | 7,599 |
65 | Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets | Journal of Chemical Physics | 1984 | 7,488 |
66 | Nanocarriers as an emerging platform for cancer therapy | Nature Nanotechnology | 2007 | 7,469 |
67 | A fifth-order perturbation comparison of electron correlation theories | Chemical Physics Letters | 1989 | 7,448 |
68 | ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB | Journal of Chemical Theory and Computation | 2015 | 7,322 |
69 | Roll-to-roll production of 30-inch graphene films for transparent electrodes | Nature Nanotechnology | 2010 | 7,294 |
70 | Spin Diffusion Measurements: Spin Echoes in the Presence of a Time‐Dependent Field Gradient | Journal of Chemical Physics | 1965 | 7,292 |
71 | PLS-regression: a basic tool of chemometrics | Chemometrics and Intelligent Laboratory Systems | 2001 | 7,224 |
72 | Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements | Journal of Chemical Physics | 1982 | 7,209 |
73 | Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points | Journal of Chemical Physics | 2000 | 7,115 |
74 | Black phosphorus field-effect transistors | Nature Nanotechnology | 2014 | 7,071 |
75 | Titanium dioxide photocatalysis | Journal of Photochemistry and Photobiology C: Photochemistry Reviews | 2000 | 6,961 |
76 | The surface science of titanium dioxide | Surface Science Reports | 2003 | 6,917 |
77 | Phospho‐olivines as Positive‐Electrode Materials for Rechargeable Lithium Batteries | Journal of the Electrochemical Society | 1997 | 6,885 |
78 | 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 |
79 | Intensities of Crystal Spectra of Rare‐Earth Ions | Journal of Chemical Physics | 1962 | 6,660 |
80 | Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors | The Journal of Physical Chemistry | 1996 | 6,586 |
81 | Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr | Chemical Physics Letters | 1989 | 6,521 |
82 | A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model | The Journal of Physical Chemistry | 1993 | 6,453 |
83 | Chitin and chitosan: Properties and applications | Progress in Polymer Science | 2006 | 6,205 |
84 | Raman spectra of pyridine adsorbed at a silver electrode | Chemical Physics Letters | 1974 | 6,200 |
85 | Constitution of Binary Alloys | Journal of the Electrochemical Society | 1958 | 6,114 |
86 | GROMACS 3.0: a package for molecular simulation and trajectory analysis | Journal of Molecular Modeling | 2001 | 6,085 |
87 | Avogadro: an advanced semantic chemical editor, visualization, and analysis platform | Journal of Cheminformatics | 2012 | 6,063 |
88 | Polymer/layered silicate nanocomposites: a review from preparation to processing | Progress in Polymer Science | 2003 | 6,062 |
89 | Open Babel: An open chemical toolbox | Journal of Cheminformatics | 2011 | 6,039 |
90 | Chemical methods for the production of graphenes | Nature Nanotechnology | 2009 | 6,035 |
91 | 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 |
92 | Granulation, Phase Change, and Microstructure Kinetics of Phase Change. III | Journal of Chemical Physics | 1941 | 5,944 |
93 | Partial least-squares regression: a tutorial | Analytica Chimica Acta | 1986 | 5,927 |
94 | An approach to correlate tandem mass spectral data of peptides with amino acid sequences in a protein database | Journal of the American Society for Mass Spectrometry | 1994 | 5,912 |
95 | High-performance lithium battery anodes using silicon nanowires | Nature Nanotechnology | 2008 | 5,860 |
96 | Boron nitride substrates for high-quality graphene electronics | Nature Nanotechnology | 2010 | 5,794 |
97 | TiO2 photocatalysis and related surface phenomena | Surface Science Reports | 2008 | 5,758 |
98 | Accurate Coulomb-fitting basis sets for H to Rn | Physical Chemistry Chemical Physics | 2006 | 5,695 |
99 | A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples | Journal of Chemical Physics | 1982 | 5,682 |
100 | An improved algorithm for reaction path following | Journal of Chemical Physics | 1989 | 5,658 |