Molecular structure and density functional modelling studies of 2-[(E)-2-(4-hydroxyphenyl)ethyliminomethyl]phenol

<i>ORTEP</i>-3 for Windows - a version of<i>ORTEP</i>-III with a Graphical User Interface (GUI)

Louis J. Farrugia · Journal of Applied Crystallography · 1997 · 19.9K citations

Natural Sciences, Computer Science, Computational Chemistry +16

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

Éric Cancès, Benedetta Mennucci, J. Tomasi · The Journal of Chemical Physics · 1997 · 6.8K citations

Natural Sciences, Chemistry, Materials Science +17

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.9K citations

Natural Sciences, Chemistry, Computational Chemistry +14

Role of Frontier Orbitals in Chemical Reactions

Kenichi Fukui · Science · 1982 · 2.7K citations

Natural Sciences, Chemistry, Physical Chemistry +13

Using redundant internal coordinates to optimize equilibrium geometries and transition states

Chunyang Peng, Philippe Y. Ayala, H. Bernhard Schlegel et al. · Journal of Computational Chemistry · 1996 · 2.7K citations

Natural Sciences, Chemistry, Computational Chemistry +12