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Davidson correction. The Davidson correction is an energy correction often applied in calculations using the method of truncated configuration interaction, which is one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry. It was introduced by Ernest R. Davidson.
Prism dioptres. Prism correction is commonly specified in prism dioptres, a unit of angular measurement that is loosely related to the dioptre. Prism dioptres are represented by the Greek symbol delta (Δ) in superscript. A prism of power 1 Δ would produce 1 unit of displacement for an object held 100 units from the prism. [2]
Atomic absorption spectroscopy ( AAS) and atomic emission spectroscopy ( AES) is a spectroanalytical procedure for the quantitative determination of chemical elements by free atoms in the gaseous state. Atomic absorption spectroscopy is based on absorption of light by free metallic ions. In analytical chemistry the technique is used for ...
Unit cell with water molecules, used to simulate flowing water. Periodic boundary conditions (PBCs) are a set of boundary conditions which are often chosen for approximating a large (infinite) system by using a small part called a unit cell. PBCs are often used in computer simulations and mathematical models. The topology of two-dimensional PBC ...
Esophoria is an eye condition involving inward deviation of the eye, usually due to extra-ocular muscle imbalance. It is a type of heterophoria. Cause. Causes include: Refractive errors; Divergence insufficiency; Convergence excess; this can be due to nerve, muscle, congenital or mechanical anomalies.
Dihedral. Solid. v. t. e. A dihedral angle is the angle between two intersecting planes or half-planes. In chemistry, it is the clockwise angle between half-planes through two sets of three atoms, having two atoms in common. In solid geometry, it is defined as the union of a line and two half-planes that have this line as a common edge.
Nuclear physics. In nuclear physics, the semi-empirical mass formula ( SEMF) (sometimes also called the Weizsäcker formula, Bethe–Weizsäcker formula, or Bethe–Weizsäcker mass formula to distinguish it from the Bethe–Weizsäcker process) is used to approximate the mass of an atomic nucleus from its number of protons and neutrons.
Relativistic quantum chemistry. Relativistic quantum chemistry combines relativistic mechanics with quantum chemistry to calculate elemental properties and structure, especially for the heavier elements of the periodic table. A prominent example is an explanation for the color of gold: due to relativistic effects, it is not silvery like most ...
In thermodynamics, the Volume Correction Factor (VCF), also known as Correction for the effect of Temperature on Liquid (CTL), is a standardized computed factor used to correct for the thermal expansion of fluids, primarily, liquid hydrocarbons at various temperatures and densities. [1] [2] It is typically a number between 0 and 2, rounded to ...
Invariance properties of molecular descriptors. The invariance properties of molecular descriptors can be defined as the ability of the algorithm for their calculation to give a descriptor value that is independent of the particular characteristics of the molecular representation, such as atom numbering or labeling, spatial reference frame, molecular conformations, etc. Invariance to molecular ...