Analysis software

Analysis software

Applications for data mining, customer relationship management, business intelligence and data analysis

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Analysis software

microscopic chemical event

Software; Analysis software

A microscopic chemical event is a microscopic change involving molecular entities.

A reaction intermediate is a molecular entity with a lifetime appreciably longer than a molecular vibration (corresponding to a local potential energy minimum of depth greater than RT) that is formed ...

transition state

Software; Analysis software

A transition state is a state of more positive molar Gibbs energy between the reactants and the products through which an assembly of atoms must pass on going from reactants to products in either ...

substituent

Software; Analysis software

A substituent is an atom or group of bonded atoms that can be considered to have replaced a hydrogen atom (or two hydrogen atoms in the special case of bivalent groups) in a parent molecular entity ...

ligand

Software; Analysis software

Ligands are atoms or groups bound to a "central atom" in a polyatomic molecular entity. The term is generally used in connection with metallic "central atoms".

group

Software; Analysis software

A group is a defined linked collection of atoms or a single atom within a molecular entity. (IUPAC 1997) (more) Note that a "group" is somewhat more specific or detailed than "substituent" or ...