Zobrazeno 1 - 10
of 4 843
pro vyhledávání: '"linear combination of atomic orbitals"'
Autor:
Autschbach, Jochen, author
Publikováno v:
Quantum Theory for Chemical Applications : From Basic Concepts to Advanced Topics, 2020, ill.
Externí odkaz:
https://doi.org/10.1093/oso/9780190920807.003.0011
Autor:
Autschbach, Jochen, author
Publikováno v:
Quantum Theory for Chemical Applications : From Basic Concepts to Advanced Topics, 2020, ill.
Externí odkaz:
https://doi.org/10.1093/oso/9780190920807.003.0009
Publikováno v:
Materials, Vol 14, Iss 17, p 4930 (2021)
To describe the molecular electronic structure of nucleic acid bases and other heterocycles, we employ the Linear Combination of Atomic Orbitals (LCAO) method, considering the molecular wave function as a linear combination of all valence orbitals, i
Externí odkaz:
https://doaj.org/article/89978b6a481742a79b6b29c245a312b3
Autor:
Simserides, Constantinos
Λεξικό όρων Συμβολοθήκη Κεφάλαιο 1 Από δύο απομονωμένα μονοσταθμικά συστήματα σε ένα δισταθμικό σύστημα καθώς τα μονοσταθμικά συστήματ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ccc5b7bc8c9e705c772388614bf6e47
Publikováno v:
Materials Today: Proceedings. 50:301-306
We model the two-dimensional h-BN layers to investigate the electronic properties. The monolayer and bilayer configurations are considered for the 2D h-BN. The bilayers are constructed in the AAʹ and AB stackings. The first-principles calculations u
Publikováno v:
Carbon Letters. 32:451-460
We investigated the electronic and mechanical properties of single-walled carbon nanotubes (SWCNTs) with different tube diameters using density functional theory (DFT) and molecular dynamics (MD) simulation, respectively. The carbon nanotubes’ elec
Publikováno v:
Journal of Raman Spectroscopy. 52:995-1010
Publikováno v:
The Journal of Physical Chemistry C. 125:5116-5126
Interfacial electron transfer (IET) probabilities and rates between CdSe and CdS nanocrystals of diameters 2, 4, and 6 nm, and an anthraquinone dimer (AQ2H+), have been studied. To account for elec...
Autor:
Akash Shah, Walajabad S. Sampath, Anthony P. Nicholson, S. A. Pochareddy, Aanand Thiyagarajan
Publikováno v:
Journal of Electronic Materials. 50:2216-2222
Ab initio calculations were performed to investigate the structural and electronic properties of bulk CdTe using various exchange–correlation (XC) functionals available. Among the selected XC functionals include the local density approximation (LDA
Publikováno v:
RSC Advances. 11:35061-35068
A recent theoretical work predicted the orthorhombic phase of the V2P2 sheet with the half-metallic electronic property using a linear combination of atomic orbitals (LCAO) basis set based on density functional theory (DFT). However, in the plane-wav