Natural bond orbital (NBO) analysis is one of many available options for 'translating'
computational solutions of Schrödinger's wave equation into the familiar language of …

Natural bond orbital (NBO) methods encompass a suite of algorithms that enable
fundamental bonding concepts to be extracted from Hartree‐Fock (HF), Density Functional …

We describe principal features of the newly released version, NBO 6.0, of the natural bond
orbital analysis program, that provides novel “link‐free” interactivity with host electronic …

An energy decomposition analysis (EDA) separates a calculated interaction energy into as
many interpretable contributions as possible; for instance, permanent and induced …

Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …

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 …

The partitioning of the energy in ab initio quantum mechanical calculations into its chemical
origins (eg, electrostatics, exchange–repulsion, polarization, and charge transfer) is a …

This paper describes the nature of the hydrogen bond (HB), B:---H–A, using valence bond
theory (VBT). Our analysis shows that the most important HB interactions are polarization …

An energy decomposition analysis (EDA) method is proposed to isolate physically relevant
components of the total intermolecular interaction energies such as the contribution from …

An energy decomposition scheme based on the block-localized wave function (BLW)
method is proposed. The key of this scheme is the definition and the full optimization of the …