Cargando…
Bond orders of the diatomic molecules
Bond order quantifies the number of electrons dressed-exchanged between two atoms in a material and is important for understanding many chemical properties. Diatomic molecules are the smallest molecules possessing chemical bonds and play key roles in atmospheric chemistry, biochemistry, lab chemistr...
Autores principales: | Chen, Taoyi, Manz, Thomas A. |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2019
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9064470/ https://www.ncbi.nlm.nih.gov/pubmed/35519899 http://dx.doi.org/10.1039/c9ra00974d |
Ejemplares similares
-
New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 2. Linear-scaling computational algorithms and parallelization
por: Manz, Thomas A., et al.
Publicado: (2019) -
A collection of forcefield precursors for metal–organic frameworks
por: Chen, Taoyi, et al.
Publicado: (2019) -
Identifying misbonded atoms in the 2019 CoRE metal–organic framework database
por: Chen, Taoyi, et al.
Publicado: (2020) -
Perturbations in the spectra of diatomic molecules
por: Lefebvre-Brion, Helene
Publicado: (1986) -
Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
por: Limas, Nidia Gabaldon, et al.
Publicado: (2018)