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DMol 3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function [1] basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials [2] from first principles.
Charge carrier density, also known as carrier concentration, denotes the number of charge carriers per volume. In SI units, it is measured in m −3. As with any density, in principle it can depend on position. However, usually carrier concentration is given as a single number, and represents the average carrier density over the whole material.
For any substance, the number density can be expressed in terms of its amount concentration c (in mol/m 3) as = where N A is the Avogadro constant. This is still true if the spatial dimension unit, metre, in both n and c is consistently replaced by any other spatial dimension unit, e.g. if n is in cm −3 and c is in mol/cm 3 , or if n is in L ...
Density is an intensive property in that increasing the amount of a substance does not increase its density; rather it increases its mass. Other conceptually comparable quantities or ratios include specific density , relative density (specific gravity) , and specific weight .
Since the density of dry air at 101.325 kPa at 20 °C is [10] 0.001205 g/cm 3 and that of water is 0.998203 g/cm 3 we see that the difference between true and apparent relative densities for a substance with relative density (20 °C/20 °C) of about 1.100 would be 0.000120. Where the relative density of the sample is close to that of water (for ...
The density may be portrayed in terms of an isosurface (isodensity surface) with the size and shape of the surface being given by the value (or percentage of enclosure) of the electron density. Spin density – The density, ρ spin ( r ), is defined as the difference in electron density formed by electrons of α spin, ρα( r ), and the ...
The kilogram per cubic metre (symbol: kg·m −3, or kg/m 3) is the unit of density in the International System of Units (SI). It is defined by dividing the SI unit of mass , the kilogram , by the SI unit of volume , the cubic metre .
Ca Zone -> Mainchain - convert an initial trace of the alpha-carbon atoms to a full main-chain trace. Place helix here - fit a sequence of amino acids in alpha helix conformation into density. Place strand here - fit a sequence of amino acids in beta strand conformation into density. Ideal DNA/RNA - build an ideal DNA or RNA fragment.