Quantum chemistry

In physics, chemistry, and electronic engineering, an electron hole is the lack of an electron at a position where one could exist in an atom or atomic lattice.

In chemistry, the study of sonochemistry is concerned with understanding the effect of ultrasound in forming acoustic cavitation in liquids, resulting in the initiation or enhancement of the chemical activity in the solution.

Ionization is the process by which an atom or a molecule acquires a negative or positive charge by gaining or losing electrons to form ions, often in conjunction with other chemical changes.

Valence shell electron pair repulsion (VSEPR) theory is a model used in chemistry to predict the geometry of individual molecules from the number of electron pairs surrounding their central atoms.

General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry program.

Ascalaph Designer is a computer program for general purpose molecular modelling for molecular design and simulations.

In chemistry, molecular orbital (MO) theory is a method for determining molecular structure in which electrons are not assigned to individual bonds between atoms, but are treated as moving under the influence of the nuclei in the whole molecule.

Gaussian /ˈɡaʊsɪən/ is a computer program for computational chemistry initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70.

ORCA (Quantum Chemistry Program) is an ab initio quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods.

In quantum mechanics, the Hamiltonian is the operator corresponding to the total energy of the system in most of the cases.

In atomic physics, Hund's rules refers to a set of rules that German physicist Friedrich Hund formulated around 1927, which are used to determine the term symbol that corresponds to the ground state of a multi-electron atom.

Pauling's principle of electroneutrality states that each atom in a stable substance has a charge close to zero.

In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals.

In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the assumption that the motion of atomic nuclei and electrons in a molecule can be separated.

The Journal of Chemical Theory and Computation is a peer-reviewed scientific journal, established in 2005 by the American Chemical Society.

In chemistry, a molecular orbital (MO) is a mathematical function describing the wave-like behavior of an electron in a molecule.

The shielding effect describes the attraction between an electron and the nucleus in any atom with more than one electron shell.

Quantum dots (QD) are very small semiconductor particles, only several nanometres in size, so small that their optical and electronic properties differ from those of larger particles.

In quantum chemistry, Slater's rules provide numerical values for the effective nuclear charge concept.