The empirical formula represents the simplest whole number ratio of atoms in a compound, while the molecular formula represents the actual number of atoms of each element in a compound. The molecular formula is typically a multiple of the empirical formula. For example, the empirical formula for ...
Knowing the initial positions of atoms, or an approximate crystal structure prototype based on previous knowledge is preferred when performing a quantum mechanical calculation. This is commonly not much of a problem for systems with one or two elemental components, e.g., unary, and binary systems,...
To evaluate the relative computational cost of calculating different primary features, we used a representative system with 62 atoms per molecule and a total of 248 atoms (four molecules) in the unit cell. The CPU time spent on one single-molecule DFT@PBE calculation is considered the basic uni...
Pure C-9 clusters have a linear chain structure. However, here, we report using ab initio calculations the transformation of a chain into a cyclic ring structure with the capping of Ca, Sr, and Ba atoms. Further calculations on neutral and charged clusters doped with Sc, Y, and La atoms...
In a mole of Mg3P2, the mass of all of the magnesium atoms is (as found above) 72.915g and the total mass of the compound (as found above) is 134.8624g, so the percent magnesium by mass in this compound is as follows: (72.915g/134.8624g) x 100% =...
Molecular docking studies were carried out using Glide module of Schrödinger, protein preparation process such as adding missing hydrogen atoms, protein optimization and minimization was carried out with protein preparation wizard. OPLS3e force field was used for minimizing energy of the protein molecul...
ATOMSA unique example of a bis‐zinc‐porphyrin chemical system in which both macrocycles are covalently connected with a single, short buta‐1,3‐diyne linkage placed at the ortho sites of the meso phenyl rings is presented. This dimeric compound resulted from an homo‐coupli...
Bandgap engineering: The bandgap of InGaAs can be tailored by adjusting the ratio of indium to gallium atoms in the compound. By varying the composition, the bandgap can be tuned to cover a wide range of...Browse Cameras & Imaging, Lasers, Optical Components, Test & Measurement, and more....
The arbitrary magnetic structure with kmag = (0, 0, 0) in the space group \(Fd\bar{3}m\) is described as the function of xarb = (m(Nd)1, …, m(Nd)12, m(Ir)1, …, m(Ir)12) containing narb = 24 variables generated by the eight magnetic atoms of the unit ...
has recently led to the discovery of a new class of antibiotics1. This came about by developing a spatial map of the exposed oxygen atoms of amino acids, lining the gate of the MscL channel. This three-dimensional map was used for the de novo design of several potential ligands capable of...