2,661
Journals
11M
Articles
238.3M
Citations
1.3M
Authors

Most Cited Articles of Chemistry

TitleJournalYearCitations
Density‐functional thermochemistry. III. The role of exact exchangeJournal of Chemical Physics199381.1K
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B198876.8K
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis setPhysical Review B199667.1K
Projector augmented-wave methodPhysical Review B199450.6K
From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B199948K
Special points for Brillouin-zone integrationsPhysical Review B197644.7K
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis setComputational Materials Science199641.7K
Colorimetric Method for Determination of Sugars and Related SubstancesAnalytical Chemistry195636.3K
The rise of grapheneNature Materials200730.6K
Ab initio molecular dynamics for liquid metalsPhysical Review B199328.6K
Comparison of simple potential functions for simulating liquid waterJournal of Chemical Physics198327.8K
UCSF Chimera--a visualization system for exploratory research and analysisJournal of Computational Chemistry200426.5K
Equation of State Calculations by Fast Computing MachinesJournal of Chemical Physics195325.2K
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenJournal of Chemical Physics198924.4K
Preparation of Graphitic OxideJournal of the American Chemical Society195823.9K
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuJournal of Chemical Physics201023.8K
Estimation of the Concentration of Low-Density Lipoprotein Cholesterol in Plasma, Without Use of the Preparative UltracentrifugeClinical Chemistry197222.5K
Molecular dynamics with coupling to an external bathJournal of Chemical Physics198421.3K
Crystal structure refinement with SHELXLActa Crystallographica Section C, Structural Chemistry201521.1K
Accurate and simple analytic representation of the electron-gas correlation energyPhysical Review B199219.9K
Adsorption of Gases in Multimolecular LayersJournal of the American Chemical Society193819.8K
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systemsJournal of Chemical Physics199319.3K
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 functionalsTheoretical Chemistry Accounts200819.1K
Semiempirical GGA-type density functional constructed with a long-range dispersion correctionJournal of Computational Chemistry200619.1K
An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experimentsJournal of Materials Research199218.9K