DFT studies on the location and acid strength of Brönsted acid sites in MCM-22 zeolite

ONIOM:  A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(<i>t</i>-Bu)₃)₂ + H₂ Oxidative Addition

Mats Svensson, Stéphane Humbel, Robert D. J. Froese et al. · The Journal of Physical Chemistry · 1996 · 1.9K citations

Engineering, Theoretical Inorganic Chemistry, Molecular Orbital +16

The performance of a family of density functional methods

Benny G. Johnson, Peter M. W. Gill, John A. Pople · The Journal of Chemical Physics · 1993 · 1.9K citations

Numerical Analysis, Dft Methods, Engineering +18

MCM-22: A Molecular Sieve with Two Independent Multidimensional Channel Systems

M. E. Leonowicz, Jeffrey A. Lawton, Stephen L. Lawton et al. · Science · 1994 · 873 citations

Crystal Structure, Engineering, Molecular Biology +21

A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds

Carlos Sosa, Jan Andzelm, Brad C. Elkin et al. · The Journal of Physical Chemistry · 1992 · 757 citations

Materials Science, Metal Chain Compound, Engineering +14

The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for <i>n</i>-butane conformation and <i>S</i> <i>N</i>2 reaction: RCl+Cl−

Stéphane Humbel, Stefan Sieber, Keiji Morokuma · The Journal of Chemical Physics · 1996 · 668 citations

Engineering, Theoretical Inorganic Chemistry, Molecular Orbital +18