Mechanistic studies of ammonia borane dehydrogenation

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

Natural Sciences, Chemistry, Physics +17

A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.4K citations

Natural Sciences, Chemistry, Physics +11

Hydrogen-storage materials for mobile applications

L. Schlapbach, Andreas Züttel · Nature · 2001 · 8.7K citations · Full text

Natural Sciences, Materials Engineering, Materials Science +12

An improved algorithm for reaction path following

Carlos A. Gonzalez, H. Bernhard Schlegel · The Journal of Chemical Physics · 1989 · 6.1K citations

Natural Sciences, Chemistry, Computational Chemistry +9

Geometry optimization of molecular structures in solution by the polarizable continuum model

Vincenzo Barone, Maurizio Cossi, Jacopo Tomasi · Journal of Computational Chemistry · 1998 · 1.7K citations

Natural Sciences, Chemistry, Physics +16