Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Ab initioAb initio (ˌæb_ᵻˈnɪʃioʊ ) is a Latin term meaning "from the beginning" and is derived from the Latin ab ("from") + initio, ablative singular of initium ("beginning"). Circa 1600, from Latin, literally "from the beginning", from ablative case of initium "entrance", "beginning", related to verb inire "to go into", "enter upon", "begin". Ab initio (abbreviation: ab init.) is used in several contexts, including the following: In law, ab initio refers to something being the case from the start or from the instant of the act rather than from when the court declared it so.
HeliumHelium (from helios) is a chemical element with the symbol He and atomic number 2. It is a colorless, odorless, tasteless, non-toxic, inert, monatomic gas and the first in the noble gas group in the periodic table. Its boiling point is the lowest among all the elements, and it does not have a melting point at standard pressure. It is the second-lightest and second most abundant element in the observable universe, after hydrogen. It is present at about 24% of the total elemental mass, which is more than 12 times the mass of all the heavier elements combined.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
Neutron radiationNeutron radiation is a form of ionizing radiation that presents as free neutrons. Typical phenomena are nuclear fission or nuclear fusion causing the release of free neutrons, which then react with nuclei of other atoms to form new nuclides—which, in turn, may trigger further neutron radiation. Free neutrons are unstable, decaying into a proton, an electron, plus an electron antineutrino. Free neutrons have a mean lifetime of 887 seconds (14 minutes, 47 seconds). Neutron radiation is distinct from alpha, beta and gamma radiation.
Globular clusterA globular cluster is a spheroidal conglomeration of stars. Globular clusters are bound together by gravity, with a higher concentration of stars towards their centers. They can contain anywhere from tens of thousands to many millions of member stars. Their name is derived from Latin globulus (small sphere). Globular clusters are occasionally known simply as "globulars". Although one globular cluster, Omega Centauri, was observed in antiquity and long thought to be a star, recognition of the clusters' true nature came with the advent of telescopes in the 17th century.
