Hydroxyls nests in defective silicalites and strained structures derived upon dehydroxylation: vibrational properties and theoretical modelling

Optimization of parameters for semiempirical methods I. Method

James J. P. Stewart · Journal of Computational Chemistry · 1989 · 7.6K citations

Natural Sciences, Materials Science, Computational Mechanics +4

A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

Stefan Dapprich, István Komáromi, K. Suzie Byun et al. · Journal of Molecular Structure THEOCHEM · 1999 · 2.1K citations

Natural Sciences, Chemistry, Physics +8

IMOMM: A new integrated <i>ab initio</i> + molecular mechanics geometry optimization scheme of equilibrium structures and transition states

Feliu Maseras, Keiji Morokuma · Journal of Computational Chemistry · 1995 · 1.7K citations

Natural Sciences, Chemistry, Computational Chemistry +13

Silicalite, a new hydrophobic crystalline silica molecular sieve

Edith M. Flanigen, J. M. Bennett, Robert W. Grose et al. · Nature · 1978 · 1.2K citations

Natural Sciences, Materials Engineering, Materials Science +10

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 · 671 citations

Natural Sciences, Chemistry, Physics +16