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Functional analysis. One of the possible modes of vibration of an idealized circular drum head. These modes are eigenfunctions of a linear operator on a function space, a common construction in functional analysis. Functional analysis is a branch of mathematical analysis, the core of which is formed by the study of vector spaces endowed with ...
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of ...
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [ 2 ] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. [ 3 ]
Friedrich Wöhler. Friedrich Wöhler (German: [ˈvøːlɐ]) FRS (For) Hon FRSE (31 July 1800 – 23 September 1882) was a German chemist known for his work in both organic and inorganic chemistry, being the first to isolate the chemical elements beryllium and yttrium in pure metallic form. He was the first to prepare several inorganic compounds ...
Functional assessment is the process of gathering information about the antecedent stimuli and consequences functional to the problem behavior. It attempts to provide an explanation to why the problem behavior may be occurring. The information about the antecedent stimuli may include the time and place, the presence of others and the frequency.
Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy. The central place in theoretical chemistry is occupied by the doctrine of the ...
Functionality (chemistry) In chemistry, functionality is the presence of functional groups in a molecule. A monofunctional molecule possesses one functional group, a bifunctional (or difunctional) two, a trifunctional three, and so forth. In organic chemistry (and other fields of chemistry), a molecule's functionality has a decisive influence ...
Hybrid functional. Hybrid functionals are a class of approximations to the exchange – correlation energy functional in density functional theory (DFT) that incorporate a portion of exact exchange from Hartree–Fock theory with the rest of the exchange–correlation energy from other sources (ab initio or empirical).