A theoretical study of amines adsorption in HMOR by using ONIOM2 method

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

Methanol-to-hydrocarbons: catalytic materials and their behavior

Michael Stöcker · Microporous and Mesoporous Materials · 1999 · 1.5K citations

Natural Sciences, Chemical Engineering, Materials Science +12

Acidity Differences between Inorganic Solids Induced by Their Framework Structure. A Combined Quantum Mechanics/Molecular Mechanics ab Initio Study on Zeolites

Martin P. Brändle, Joachim Sauer · Journal of the American Chemical Society · 1998 · 377 citations

Natural Sciences, Chemistry, Materials Science +17

The importance of negative (anionic) hyperconjugation

Paul von Ragué Schleyer, Alexander J. Kos · Tetrahedron · 1983 · 328 citations

Natural Sciences, Biochemistry, Chemistry +7