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In terms of a graph-based computational procedure, SMILES is a string obtained by printing the symbol nodes encountered in a depth-first tree traversal of a chemical graph. The chemical graph is first trimmed to remove hydrogen atoms and cycles are broken to turn it into a spanning tree. Where cycles have been broken, numeric suffix labels are ...
In chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory. A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds.
In theoretical chemistry, an antibonding orbital is a type of molecular orbital that weakens the chemical bond between two atoms and helps to raise the energy of the molecule relative to the separated atoms. Such an orbital has one or more nodes in the bonding region between the nuclei.
In electrochemistry, cell notation or cell representation is a shorthand method of expressing a reaction in an electrochemical cell.. In cell notation, the two half-cells are described by writing the formula of each individual chemical species involved in the redox reaction across the cell, with all other common ions and inert substances being ignored.
The invariance properties of molecular descriptors can be defined as the ability of the algorithm for their calculation to give a descriptor value that is independent of the particular characteristics of the molecular representation, such as atom numbering or labeling, spatial reference frame, molecular conformations, etc. Invariance to molecular numbering or labeling is assumed as a minimal ...
In chemistry, this quantum number is very important, since it specifies the shape of an atomic orbital and strongly influences chemical bonds and bond angles. The azimuthal quantum number can also denote the number of angular nodes present in an orbital. For example, for p orbitals, ℓ = 1 and thus the amount of angular nodes in a p orbital is 1.
In chemistry, a delta bond (δ bond) is a covalent chemical bond, in which four lobes of an atomic orbital on one atom overlap four lobes of an atomic orbital on another atom. This overlap leads to the formation of a bonding molecular orbital with two nodal planes which contain the internuclear axis and go through both atoms.
Stable node: This is the pure component or the azeotropic point with the highest boiling temperature and lowest vapor pressure in a distillation region. All residue curves end at stable nodes. Unstable node: This is the pure component or the azeotropic point with the lowest boiling temperature and highest vapor pressure in a distillation region.