Theoretical chemistry

mode of arrangement of electrons in different shells of an atom

branch of chemistry which develops and applies theoretical concepts

branch of chemistry

different states of quantum systems

quantum operator for the energy

wave-like behavior of an electron in a molecule

mathematical model that approximates the interaction between a pair of neutral atoms or molecules

Cubane is a synthetic hydrocarbon compound with the formula . It consists of eight carbon atoms arranged at the corners of a cube, with one hydrogen atom attached to each carbon atom. A solid crystalline substance, cubane is one of the Platonic hydrocarbons and a member of the prismanes. It was first synthesized in 1964 by Philip Eaton and Thomas Cole. Before this work, Eaton believed that cubane would be impossible to synthesize due to the "required 90 degree bond angles". The cubic shape requires the carbon atoms to adopt an unusually sharp 90° bonding angle, which would be highly strained a

method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state

symmetry of chemical molecules

Isoelectronicity is a phenomenon observed when two or more molecules have the same structure (positions and connectivities among atoms) and the same electronic configurations, but differ by what specific elements are at certain locations in the structure. For example, , , and are isoelectronic, while and CH3N=NCH3 are not.

сonstant in crystallography

abstract coordinate depicting chemical reaction progress

area of research concerned with the mathematical modeling of chemical phenomena

expression that describes the wave function of a multi-fermionic system

Method for the determination of the approximate ground state of a quantum mechanical system.

in quantum physics, an abbreviated description of the total spin and orbital angular momentum quantum numbers of the electrons in a multi-electron atom

type of linear representation

chemical term

theorem in quantum mechanics that in closed-shell Hartree–Fock theory, the first ionization energy of a molecular system equals the negative of the orbital energy of the highest occupied molecular orbital

category of computational quantum chemistry technique

Classical Isosteres are molecules or ions with similar shape and often electronic properties. Many definitions are available, but the term is usually employed in the context of bioactivity and drug development. Such biologically-active compounds containing an isostere is called a bioisostere. This is frequently used in drug design: the bioisostere will still be recognized and accepted by the body, but its functions there will be altered as compared to the parent molecule.

physical model treating some aspects in terms of quantum mechanics and others by classical physics

Computation method named after Paul Peter Ewald

branch of mathematical chemistry

unconventional computer based on a semi-solid chemical

computational chemistry ab initio method that adds to the Hartree–Fock method electron correlation effects using Rayleigh–Schrödinger perturbation theory

chemical compound which existence is or was predicted, but its existence has not been confirmed

Octafluorocubane or perfluorocubane is an organofluorine compound with the formula , consisting of eight carbon atoms joined into a cube, with a fluorine bonded to each carbon corner. It is a colorless, sublimable solid at room temperature. It has been of longstanding theoretical interest, but was not synthesised until 2022, when it was prepared in several steps from the ester of carboxycubane, beginning with its heptafluorination. According to X-ray crystallography, the C–C distances (1.570 Å) in octafluorocubane are consistent in length with those in the parent cubane (1.572 Å).

representation of molecules in terms of graph theory

interatomic potential energy model

journal

chemical compound

type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant

quantum mechanical operator used in the field of quantum chemistry

behavior of molecules in solvent as encapsulated particles

quantum mechanical theory to investigate the properties and dynamics of many-body systems in the presence of time-dependent potentials

chemical compound

equation in solid state physics