Density functional theory investigation on fast storage of sodium and potassium in Ni2TeO6 as a novel promising cathode material

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

Numerical Analysis, Engineering, Machine Learning +19

From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.7K citations · Full text

Engineering, Theoretical Inorganic Chemistry, Dmol3 Approach +20

An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.3K citations · Full text

Numerical Analysis, Engineering, Ritz Variation Method +19

Bonded-atom fragments for describing molecular charge densities

F. L. Hirshfeld · Theoretical Chemistry Accounts · 1977 · 6.7K citations

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The synchronous-transit method for determining reaction pathways and locating molecular transition states

Thomas A. Halgren, William N. Lipscomb · Chemical Physics Letters · 1977 · 2K citations

Biochemistry, Synchronous-transit Method, Natural Sciences +10