Natural bond orbital methods

By E. Glendening, Clark R. Landis, Frank Weinhold. 2002

1,560 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/acb4f7ed4395868f07beccdf67b53a7f40bb9bdb

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Qinxue Chen
2. Tian Lu
3. Frank Weinhold
4. Alberto Baiardi
5. L. Chibotaru
6. Markus Reiher
7. Roland Lindh
8. Francesco Aquilante

In Physical and Theoretical Chemistry

1. Tian Lu
2. Qinxue Chen
3. Frank Weinhold
4. Clark R. Landis
5. Markus Reiher
6. Roland Lindh

In Spectroscopy

1. Tian Lu
2. Frank Weinhold
3. Markus Reiher

Citations in the corpus

• Modern quantum chemistry with [Open]Molcas. (2020, background): “The Natural Bond Orbital (NBO) toolkit 183,184 is widely popular in all branches of chemistry and used, for instance, for chemical bonding analyses within electronic structure calculations.”
• NBO 7.0: New vistas in localized and delocalized chemical bonding theory (2019, background): “contained in the first-order reduced density matrix Γ((1)),([2]) which”
• A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure (2020, background): “Users will be asked to choose the character of the present orbitals, and the two different algorithms described in last section are, respectively, used to identify the orbitals showing delocalized character (e.g., MO, NO, NTO) and those showing localized character (e.g., LMO, NBO).”