ab initio computation

ab initio computation

[‚ab ə¦nish·ē·ō ‚käm·pyə′tā·shən]
(physical chemistry)
Computation of the geometry of a molecule solely from a knowledge of its composition and molecular structure as derived from the solution of the Schrödinger equation for the given molecule.
References in periodicals archive ?
The central goal is to enable the ab initio computation of chemically accurate barrier heights for reactions with metal surfaces of catalytic interest.
AB INITIO COMPUTATIONS OF THE STRUCTURE AND PROPERTIES OF p-N, N-DIMETHYLAMINOCINNAMIC ACID.
The expertise of the team covers all key areas, including fabrication of the TEMPOS structures; synthesis functional organic and bioorganic molecules and self-assembling of molecular layers; structural and functional (including photo-/electro-activities) characterizations; theoretical ab initio computations.