Study of proper and improper hydrogen bonding using Bader's atoms in molecules (AIM) theory and NBO analysis

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

Natural Sciences, Chemistry, Physics +10

Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.8K citations

Natural Sciences, Chemistry, Inorganic Chemistry +6

Supramolecular Chemistry—Scope and Perspectives Molecules, Supermolecules, and Molecular Devices (Nobel Lecture)

Jean‐Marie Lehn · Angewandte Chemie International Edition in English · 1988 · 3.8K citations

Pharmacy, Biochemistry, Chemistry +17

Perspectives in Supramolecular Chemistry—From Molecular Recognition towards Molecular Information Processing and Self‐Organization

Jean‐Maríe Lehn · Angewandte Chemie International Edition in English · 1990 · 3K citations

Natural Sciences, Chemistry, Physics +17

Fundamental Properties of the CH···O Interaction:  Is It a True Hydrogen Bond?

Yanliang Gu, Tapas Kar, Steve Scheiner · Journal of the American Chemical Society · 1999 · 1K citations

Natural Sciences, Chemistry, Computational Chemistry +16