e Crystal structure of the high-entropy P21mn structure, where the random distribution of the A site is represented by different colors of the A-site atoms. Full size image To identify the atomic arrangement of this material as well as its stacking sequence of the MnSb4 layers along the c...
More electrons (denoted by yellow circle) will be transferred once the distance (d) between these two atoms diminishes as the result of higher applied force (F). b Measured transferred charges when a polytetrafluoroethylene (PTFE) film repeatedly contacts with a Cu film under various given ...
At the beginning a preliminary model of FMN with hydrogen-saturated N5 and C4a atoms was created and optimized using PM3. This model was inserted into the protein structure, and the C4a–hydrogen bond was replaced with a C4a–S(Cys-57) bond. Subsequently, the QM/MM PM3 geometry optimization...
The local reactive properties of PIDAA have been addressed by MEP and ALIE surfaces, together with bond dissociation energy for hydrogen abstraction (H-BDE). MD simulations have been used in order to identify atoms with pronounced interactions with water molecules. The pharmaceutical potential of ...
The amorphous structures are created by simulating a melt-and-quench procedure with MD and are subsequently further relaxed with DFT employing a hybrid functional. We show that in a-Si33N44, additional charges can localize near over- or under-coordinated atoms, which are present in this ...
plasma is created as a result of a glow discharge in the etching gas (plasma excitation is initiated by an electromagnetic field oscillating usually at a frequency of 13.56 MHz [27]), as a consequence of collisions of electrons, accelerated in the electric field with electrically neutral atoms....
The Rice hybrid combines two-dimensional graphene, which is a sheet of carbon one atom thick, and nanotubes into a seamless three-dimensional structure. The bonds between them are covalent, which means adjacentcarbon atomsshare electrons in a highly stable configuration. The nanotubes aren't merely...
An ionic bond is created when (a) A metallic element reacts with a nonmetallic element (b) Two atoms share their bonding electrons unequally (c) Two atoms share their bonding electrons equally (d) One atom gives one or more electrons to another at...
He created the field of quantum mechanics, beginning with the postulate that light was not a wave as was previously thought, but rather a stream of photons, tiny bundles or packets of energy. Inher- ent in this was the idea that the course of light traveling was not an unbroken line, ...
While aluminum is even more abundant than calcium, using it in a battery created similar challenges. "All these multivalent ions (Ca2+, Al3+) are very reactive…and it is difficult to move these ions by themselves," he said. In aluminum-sulfur batteries, the aluminum is always in the for...