Car–Parrinello simulation of H2O dissociation on rutile

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

Natural Sciences, Chemistry, Physics +17

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

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Bonded-atom fragments for describing molecular charge densities

F. L. Hirshfeld · Theoretical Chemistry Accounts · 1977 · 6.9K citations

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Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge

M. T. Yin, Marvin L. Cohen · Physical review. B, Condensed matter · 1982 · 897 citations · Full text

Natural Sciences, Materials Science, Physics +17

Synchrotron radiation studies of H2O adsorption on TiO2(110)

Richard L. Kurtz, Roger Stockbauer, Theodore E. Msdey et al. · Surface Science · 1989 · 546 citations

Natural Sciences, Chemistry, Materials Science +14