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Top Articles

#TitleJournalYearCitations
1Density‐functional thermochemistry. III. The role of exact exchangeJournal of Chemical Physics199391,707
2Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis setPhysical Review B199688,250
3Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B198886,607
4Projector augmented-wave methodPhysical Review B199466,022
5From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B199961,625
6Special points for Brillouin-zone integrationsPhysical Review B197655,073
7Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis setComputational Materials Science199654,900
8Colorimetric Method for Determination of Sugars and Related SubstancesAnalytical Chemistry195643,792
9UCSF Chimera?A visualization system for exploratory research and analysisJournal of Computational Chemistry200437,095
10A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuJournal of Chemical Physics201035,972
11Ab initiomolecular dynamics for liquid metalsPhysical Review B199335,096
12The rise of grapheneNature Materials200735,008
13Comparison of simple potential functions for simulating liquid waterJournal of Chemical Physics198334,333
14Crystal structure refinement withSHELXLActa Crystallographica Section C, Structural Chemistry201530,441
15Equation of State Calculations by Fast Computing MachinesJournal of Chemical Physics195330,367
16Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenJournal of Chemical Physics198927,560
17Estimation of the Concentration of Low-Density Lipoprotein Cholesterol in Plasma, Without Use of the Preparative UltracentrifugeClinical Chemistry197226,892
18Preparation of Graphitic OxideJournal of the American Chemical Society195826,827
19Molecular dynamics with coupling to an external bathJournal of Chemical Physics198425,760
20Particle mesh Ewald: AnN⋅log(N) method for Ewald sums in large systemsJournal of Chemical Physics199324,656
21Semiempirical GGA-type density functional constructed with a long-range dispersion correctionJournal of Computational Chemistry200624,222
22The 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 functionalsTheoretical Chemistry Accounts200823,928
23Adsorption of Gases in Multimolecular LayersJournal of the American Chemical Society193823,496
24An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experimentsJournal of Materials Research199222,457
25Use of Dinitrosalicylic Acid Reagent for Determination of Reducing SugarAnalytical Chemistry195922,304
26Accurate and simple analytic representation of the electron-gas correlation energyPhysical Review B199222,081
27Multiwfn: A multifunctional wavefunction analyzerJournal of Computational Chemistry201221,818
28AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreadingJournal of Computational Chemistry201021,573
29Balanced 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
30Reporting physisorption data for gas/solid systems with special reference to the determination of surface area and porosity (Recommendations 1984)Pure and Applied Chemistry198520,261
31Soft self-consistent pseudopotentials in a generalized eigenvalue formalismPhysical Review B199020,195
32The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsMolecular Physics197020,046
33Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlationPhysical Review B199219,217
34General atomic and molecular electronic structure systemJournal of Computational Chemistry199319,020
35SHELXT– Integrated space-group and crystal-structure determinationActa Crystallographica Section A: Foundations and Advances201518,933
36Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force FieldsThe Journal of Physical Chemistry199418,849
37Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B198118,412
38van der Waals Volumes and RadiiThe Journal of Physical Chemistry196418,361
39A smooth particle mesh Ewald methodJournal of Chemical Physics199518,266
40QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materialsJournal of Physics Condensed Matter200918,183
41THE ADSORPTION OF GASES ON PLANE SURFACES OF GLASS, MICA AND PLATINUM.Journal of the American Chemical Society191818,014
42Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germaniumPhysical Review B199417,829
43Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic CellsJournal of the American Chemical Society200917,777
44Environmental Applications of Semiconductor PhotocatalysisChemical Reviews199517,205
45A modified single solution method for the determination of phosphate in natural watersAnalytica Chimica Acta196216,980
46Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B198616,966
47AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibilityJournal of Computational Chemistry200916,850
48Smoothing and Differentiation of Data by Simplified Least Squares Procedures.Analytical Chemistry196416,793
49Optical Constants of the Noble MetalsPhysical Review B197216,775
50Effect of the damping function in dispersion corrected density functional theoryJournal of Computational Chemistry201115,980
51Intermolecular interactions from a natural bond orbital, donor-acceptor viewpointChemical Reviews198815,946
52Double-slit photoelectron interference in strong-field ionization of the neon dimerNature Communications201915,301
53Scalable molecular dynamics with NAMDJournal of Computational Chemistry200515,208
54A climbing image nudged elastic band method for finding saddle points and minimum energy pathsJournal of Chemical Physics200015,067
55Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functionsJournal of Chemical Physics198014,940
56Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsJournal of Chemical Physics198514,629
57A unified formulation of the constant temperature molecular dynamics methodsJournal of Chemical Physics198414,484
58Efficient pseudopotentials for plane-wave calculationsPhysical Review B199114,468
59Development and testing of a general amber force fieldJournal of Computational Chemistry200414,342
60CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry198314,316
61A new mixing of Hartree–Fock and local density‐functional theoriesJournal of Chemical Physics199314,273
62Toward reliable density functional methods without adjustable parameters: The PBE0 modelJournal of Chemical Physics199914,178
63Quantum Mechanical Continuum Solvation ModelsChemical Reviews200514,149
64NMRPipe: A multidimensional spectral processing system based on UNIX pipesJournal of Biomolecular NMR199514,090
65Materials for electrochemical capacitorsNature Materials200814,090
66Hybrid functionals based on a screened Coulomb potentialJournal of Chemical Physics200314,063
67Dictionary of protein secondary structure: Pattern recognition of hydrogen-bonded and geometrical featuresBiopolymers198313,990
68GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular SimulationJournal of Chemical Theory and Computation200813,875
69Self—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
70GROMACS: Fast, flexible, and freeJournal of Computational Chemistry200513,676
71LINCS: A linear constraint solver for molecular simulationsJournal of Computational Chemistry199713,446
72Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functionsJournal of Chemical Physics199213,437
73Electronics and optoelectronics of two-dimensional transition metal dichalcogenidesNature Nanotechnology201213,346
74Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelJournal of the American Chemical Society198513,340
75Pseudo-second order model for sorption processesProcess Biochemistry199913,223
76Recent advances in magnetic structure determination by neutron powder diffractionPhysica B: Condensed Matter199313,003
77U1 snRNP regulates cancer cell migration and invasion in vitroNature Communications202012,921
78All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins†Journal of Physical Chemistry B199812,915
79Controlled growth of monodisperse silica spheres in the micron size rangeJournal of Colloid and Interface Science196812,913
80Structural absorption by barbule microstructures of super black bird of paradise feathersNature Communications201812,629
81Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to HgJournal of Chemical Physics198512,620
82Single-layer MoS2 transistorsNature Nanotechnology201112,612
83Possible highT c superconductivity in the Ba?La?Cu?O systemEuropean Physical Journal B198612,605
84Synthesis of graphene-based nanosheets via chemical reduction of exfoliated graphite oxideCarbon200712,577
85The MIQE Guidelines: Minimum Information for Publication of Quantitative Real-Time PCR ExperimentsClinical Chemistry200912,487
86Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface TensionsJournal of Physical Chemistry B200912,475
87Interpretation of Raman spectra of disordered and amorphous carbonPhysical Review B200012,419
88Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC Technical Report)Pure and Applied Chemistry201512,159
89Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic LiquidsJournal of the American Chemical Society199612,123
90A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic MoleculesJournal of the American Chemical Society199512,116
91Gold Nanoparticles:  Assembly, Supramolecular Chemistry, Quantum-Size-Related Properties, and Applications toward Biology, Catalysis, and NanotechnologyChemical Reviews200411,940
92Canonical sampling through velocity rescalingJournal of Chemical Physics200711,867
93Superior Thermal Conductivity of Single-Layer GrapheneNano Letters200811,726
94Palladium-Catalyzed Cross-Coupling Reactions of Organoboron CompoundsChemical Reviews199511,707
95Room-Temperature Ionic Liquids. Solvents for Synthesis and CatalysisChemical Reviews199911,639
96The Determination of Enzyme Dissociation ConstantsJournal of the American Chemical Society193411,587
97Click Chemistry: Diverse Chemical Function from a Few Good ReactionsAngewandte Chemie - International Edition200111,576
98A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)Chemical Physics Letters200411,492
99Wettability of porous surfacesTransactions of the Faraday Society194411,489
100Reaction Kinetics in Differential Thermal AnalysisAnalytical Chemistry195711,421