Sentence examples for electronic structure calculation from inspiring English sources
This tool allows a scientist to directly view and manipulate the calculated charge density or electron localization function (ELF) from an electronic structure calculation, providing insight into the nature of chemical bonding.
Our electronic structure calculation shows an unsymmetrical electron distribution between the two OH bonds of the water molecule, in which the OH bond with fewer electrons (opposite side of the hydrogen bond with OHad) is dissociated to produce H3O+ with another water molecule.
The electron conformational matrices of congruity (ECMCs) identified by electronic and structural parameters are constructed from data of conformational analysis and electronic structure calculation of molecules.
However, the electronic structure calculation of the 1T structure shows that this polytype is indeed metallic in Fig. 2b.
Important to note is that, the electronic structure calculation using GGA pseudo-potential usually underestimates energy bandgaps [53, 54].
The sp3d5s*-spin orbit coupled atomisp3d5s*-spin orbit coupleddel is used for the electronic structure catomisticn.
These results on electron-acceptor materials complement the electronic structure calculations of over one million electron-donor materials publicly available through our website.
In ab-initio molecular dynamics, the forces for the system are calculated using full electronic structure calculations, avoiding the need to develop parameters a prior.
Density functional theory (DFT) based electronic structure calculations were undertaken to understand the structural features of these materials and to confirm the vibrational frequency assignments.
Electronic structure calculations and quantum mechanical theory of electron transfer are utilized to provide a rational for this remarkable phenomenon.
We describe QWalk, a new computational package capable of performing quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons.
