First-principles quantum mechanical calculations based on the density functional theory at the B3LYP level are conducted to obtain a better understanding of optical properties of TiO2.
Electronic structures of the crystals corresponding to the three models are evaluated by the first-principles quantum mechanical calculations based on the density functional theory.
DLS analyses include the surfactant shell and determine hydrodynamic size, UV vis analyses include quantum mechanical calculations based on light absorption; whereas using TEM we can directly look at ZnS core.
In this work we have studied transgranular cleavage and the fracture toughness of titanium hydrides by means of quantum mechanical calculations based on density functional theory.
First-principles quantum mechanical calculations based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models.
Herein, density functional theory (DFT), classical lattice dynamics (CLD), and quantum mechanical calculations based on frontier molecular orbital (FMO) theory were applied to elucidate the interactions of ENPs and NOMs.
Due to the increased computer power and advanced algorithms, quantum mechanical calculations based on Density Functional Theory are more and more widely used to solve real materials science problems.
From quantum mechanical calculations, based on density functional theory and using the pseudopotentials plane-wave method, in the first part of this work, a set of iron surfaces namely: (1 1 0), (1 0 0), (1 1 1) and (3 1 1) have been modeled and their work functions and surface energies calculated.
If quantum mechanical calculations (based on DFT calculations or in the Hartree Fock regime) [ 60, 61] of DCT, microtubules and the respective motor proteins are carried out, a deeper understanding of the work mechanism of DCT can be obtained.
Buffon attempted a scientific calculation based on new cosmological assumptions.
