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Most Cited Articles of Materials Science

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
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
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
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuJournal of Chemical Physics201023.8K
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
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systemsJournal of Chemical Physics199319.3K
An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experimentsJournal of Materials Research199218.9K
Soft self-consistent pseudopotentials in a generalized eigenvalue formalismPhysical Review B199017.9K
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlationPhysical Review B199217.2K
Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B198116.7K
Environmental Applications of Semiconductor PhotocatalysisChemical Reviews199515.7K
Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B198615.4K
Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germaniumPhysical Review B199414.6K
A smooth particle mesh Ewald methodJournal of Chemical Physics199514.5K