The third table is the computed property that was calculated by the Synthia module of Materials Studio 4.1.
The calculations about the band structure and density of states of these two nanobelts were made by CASTEP module of Materials Studio.
Configuration optimization of molecular model for the self-assembled structures was performed in gas phase by using DMol3 module of Materials Studio software.
The ferrihydrite + ( {text{CrO}}_{4}^{2 - } ) nanoparticle was centered in a 20 × 20 × 20 Å3 3-D periodic box using the Crystal Builder module of Materials Studio 8 (Biovia, San Diego, CA).
The interaction between inhibitors and the copper surface was simulated using Forcite module of Materials Studio 6.0 program developed by Accelrys Inc. [47].
Xiaoxing's group has conducted a lot of researches in online monitoring for SF6-insulated equipment by theoretical simulation method based on DMol3 module of materials studio [20, 22, 23, 41, 42].
A central tetrahedrally-coordinated Fe atom was selected in the Visualizer module of Materials Studio 8 (Biovia, San Diego, CA) and connected atoms were sequentially chosen until an approximately 1.6 nm particle was created (Fig. 1).
The predicted structures of the 9-NC crystals, which were consistent with the experiments, were performed from their experimental XRD data by the direct space approach using the Reflex module of Materials Studio.
The molecular structure of Naringenin was pre-optimized by starting with the readily available PDB structure, and finding the most stable conformer by means of the Conformers module of Materials Studio through a random sampling with molecular mechanics techniques and a consideration of all the torsional angles.
Molecular dynamics simulation was carried out using the Discover and Amorphous Cell module of Material Studio 4.3, developed by Accelrys Software , Inc(10188 Telesis Court, Suite 100, San Diego, CA 92121, USA).
