Locality in physical space is critical in understanding chemical reactivity in the analysis of
various phenomena and processes in chemistry, biology, and materials science, as …

In the present study we have introduced a new scheme for chemical bond analysis by
combining the Extended Transition State (ETS) method [Theor. Chim. Acta 1977, 46, 1] with …

Two sets of orbitals are derived, directly connected to the Nalewajski− Mrozek valence and
bond-multiplicity indices: Localized Orbitals from the Bond-Multiplicity Operator (LOBO) and …

Natural orbitals for chemical valence (NOCV) are defined as the eigenvectors of the
chemical valence operator defined by Nalewajski et al.; they decompose the deformation …

Natural orbitals for chemical valence (NOCV) were used to describe bonding in conjugated
π-electron molecules. The 'single'C–C bond in trans-1, 3-butadiene, 1, 3-butadiene-1, 1, 4, 4 …

Abstract The recent Hartree‐Fock (HF) difference approach to the chemical valence indices
(ionic and covalent), formulated in the framework of the pair‐density matrix, is implemented …

In the present study the applicability of the bond multiplicities from the Nalewajski and
Mrozek valence indices was demonstrated for a variety of transition metal-based systems …

The development of density functional theory (DFT) has significantly enhanced the use of
computational chemistry as a tool in the design and development of ligands for the …

Several applications of quantum mechanics and information theory to chemical reactivity
problems are presented with emphasis on equivalence of variational principles for the …

Dative bonds between p-and d-block atoms are common but species containing a double
dative bond, which donate two-electron pairs to the same acceptor, are far less common …