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Top Articles

#TitleJournalYearCitations
1Density‐functional thermochemistry. III. The role of exact exchangeJournal of Chemical Physics199391,707
2Density-functional exchange-energy approximation with correct asymptotic behaviorPhysical Review A198846,818
3A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuJournal of Chemical Physics201035,972
4Comparison of simple potential functions for simulating liquid waterJournal of Chemical Physics198334,333
5Equation of State Calculations by Fast Computing MachinesJournal of Chemical Physics195330,367
6Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenJournal of Chemical Physics198927,560
7Molecular dynamics with coupling to an external bathJournal of Chemical Physics198425,760
8Particle mesh Ewald: AnN⋅log(N) method for Ewald sums in large systemsJournal of Chemical Physics199324,656
9Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracyPhysical Chemistry Chemical Physics200520,342
10A smooth particle mesh Ewald methodJournal of Chemical Physics199518,266
11Canonical dynamics: Equilibrium phase-space distributionsPhysical Review A198517,960
12A climbing image nudged elastic band method for finding saddle points and minimum energy pathsJournal of Chemical Physics200015,067
13Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functionsJournal of Chemical Physics198014,940
14Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsJournal of Chemical Physics198514,629
15A unified formulation of the constant temperature molecular dynamics methodsJournal of Chemical Physics198414,484
16A new mixing of Hartree–Fock and local density‐functional theoriesJournal of Chemical Physics199314,273
17Toward reliable density functional methods without adjustable parameters: The PBE0 modelJournal of Chemical Physics199914,178
18Hybrid functionals based on a screened Coulomb potentialJournal of Chemical Physics200314,063
19Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic MoleculesJournal of Chemical Physics197213,735
20Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functionsJournal of Chemical Physics199213,437
21Electronics and optoelectronics of two-dimensional transition metal dichalcogenidesNature Nanotechnology201213,346
22Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to HgJournal of Chemical Physics198512,620
23Single-layer MoS2 transistorsNature Nanotechnology201112,612
24Canonical sampling through velocity rescalingJournal of Chemical Physics200711,867
25A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)Chemical Physics Letters200411,492
26Long-range corrected hybrid density functionals with damped atom–atom dispersion correctionsPhysical Chemistry Chemical Physics200810,464
27Kinetics of Phase Change. I General TheoryJournal of Chemical Physics193910,185
28Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IJournal of Chemical Physics19559,886
29Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to BiJournal of Chemical Physics19859,349
30Raman Spectrum of GraphiteJournal of Chemical Physics19709,322
31An all‐electron numerical method for solving the local density functional for polyatomic moleculesJournal of Chemical Physics19909,193
32From molecules to solids with the DMol3 approachJournal of Chemical Physics20009,082
33Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic MoleculesJournal of Chemical Physics19719,062
34Dispersion and Absorption in Dielectrics I. Alternating Current CharacteristicsJournal of Chemical Physics19418,826
35Natural population analysisJournal of Chemical Physics19858,757
36Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argonJournal of Chemical Physics19938,623
37Free Energy of a Nonuniform System. I. Interfacial Free EnergyJournal of Chemical Physics19588,589
38Fully optimized contracted Gaussian basis sets for atoms Li to KrJournal of Chemical Physics19928,555
39Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18Journal of Chemical Physics19808,514
40Processable aqueous dispersions of graphene nanosheetsNature Nanotechnology20088,393
41Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to KrJournal of Chemical Physics19948,170
42A Theory of Sensitized Luminescence in SolidsJournal of Chemical Physics19537,966
43Electronic structure calculations on workstation computers: The program system turbomoleChemical Physics Letters19897,917
44Kinetics of Phase Change. II Transformation‐Time Relations for Random Distribution of NucleiJournal of Chemical Physics19407,856
45Orbital angular momentum of light and the transformation of Laguerre-Gaussian laser modesPhysical Review A19927,800
46Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effectsChemical Physics19817,777
47Sensitive measurement of optical nonlinearities using a single beamIEEE Journal of Quantum Electronics19907,729
48Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis setsJournal of Chemical Physics19847,488
49Nanocarriers as an emerging platform for cancer therapyNature Nanotechnology20077,469
50A fifth-order perturbation comparison of electron correlation theoriesChemical Physics Letters19897,448
51Roll-to-roll production of 30-inch graphene films for transparent electrodesNature Nanotechnology20107,294
52Spin Diffusion Measurements: Spin Echoes in the Presence of a Time‐Dependent Field GradientJournal of Chemical Physics19657,292
53Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elementsJournal of Chemical Physics19827,209
54Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle pointsJournal of Chemical Physics20007,115
55Black phosphorus field-effect transistorsNature Nanotechnology20147,071
56Graphene photonics and optoelectronicsNature Photonics20106,719
57Intensities of Crystal Spectra of Rare‐Earth IonsJournal of Chemical Physics19626,660
58Results obtained with the correlation energy density functionals of becke and Lee, Yang and ParrChemical Physics Letters19896,521
59Observation of a single-beam gradient force optical trap for dielectric particlesOptics Letters19866,435
60Raman spectra of pyridine adsorbed at a silver electrodeChemical Physics Letters19746,200
61Chemical methods for the production of graphenesNature Nanotechnology20096,035
62A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectricsJournal of Chemical Physics19975,950
63Granulation, Phase Change, and Microstructure Kinetics of Phase Change. IIIJournal of Chemical Physics19415,944
64High-performance lithium battery anodes using silicon nanowiresNature Nanotechnology20085,860
65Boron nitride substrates for high-quality graphene electronicsNature Nanotechnology20105,794
66The emergence of perovskite solar cellsNature Photonics20145,727
67Quantum computation with quantum dotsPhysical Review A19985,712
68Accurate Coulomb-fitting basis sets for H to RnPhysical Chemistry Chemical Physics20065,695
69A full coupled‐cluster singles and doubles model: The inclusion of disconnected triplesJournal of Chemical Physics19825,682
70An improved algorithm for reaction path followingJournal of Chemical Physics19895,658
71Raman spectroscopy as a versatile tool for studying the properties of grapheneNature Nanotechnology20135,652
72Roothaan-Hartree-Fock atomic wavefunctionsAtomic Data and Nuclear Data Tables19745,517
73Hartree-Slater subshell photoionization cross-sections at 1254 and 1487 eVJournal of Electron Spectroscopy and Related Phenomena19765,512
74A simple measure of electron localization in atomic and molecular systemsJournal of Chemical Physics19905,459
75High-yield production of graphene by liquid-phase exfoliation of graphiteNature Nanotechnology20085,431
76Cutting-edge terahertz technologyNature Photonics20075,413
77On the Temperature Dependence of Cooperative Relaxation Properties in Glass‐Forming LiquidsJournal of Chemical Physics19655,353
78On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. IJournal of Chemical Physics19565,341
79Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen MoleculeJournal of Chemical Physics19655,338
80Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theoryChemical Physics Letters19965,263
81X-Ray Interactions: Photoabsorption, Scattering, Transmission, and Reflection at E = 50-30,000 eV, Z = 1-92Atomic Data and Nuclear Data Tables19935,244
82Intrinsic peroxidase-like activity of ferromagnetic nanoparticlesNature Nanotechnology20075,080
83Breaking the diffraction resolution limit by stimulated emission: stimulated-emission-depletion fluorescence microscopyOptics Letters19945,062
84Gaussian‐Type Functions for Polyatomic Systems. IJournal of Chemical Physics19655,027
85Rationale for mixing exact exchange with density functional approximationsJournal of Chemical Physics19964,987
86Practical cone-beam algorithmJournal of the Optical Society of America A: Optics and Image Science, and Vision19844,978
87Molecular dynamics simulations at constant pressure and/or temperatureJournal of Chemical Physics19804,933
88Influence of the exchange screening parameter on the performance of screened hybrid functionalsJournal of Chemical Physics20064,894
89Graphene transistorsNature Nanotechnology20104,822
90Equation of State for Nonattracting Rigid SpheresJournal of Chemical Physics19694,808
91Reviving the lithium metal anode for high-energy batteriesNature Nanotechnology20174,804
92Investigation of exchange processes by two‐dimensional NMR spectroscopyJournal of Chemical Physics19794,787
93Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First‐Row AtomsJournal of Chemical Physics19704,772
94The Activated Complex in Chemical ReactionsJournal of Chemical Physics19354,698
95An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large moleculesJournal of Chemical Physics19984,690
96Molecular 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 thresholdJournal of Chemical Physics19984,596
97Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103Atomic Data and Nuclear Data Tables19854,590
98An Extended Hückel Theory. I. HydrocarbonsJournal of Chemical Physics19634,583
99Relativistic Calculation of Anomalous Scattering Factors for X RaysJournal of Chemical Physics19704,557
100Role of Repulsive Forces in Determining the Equilibrium Structure of Simple LiquidsJournal of Chemical Physics19714,429