Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Exergonic reactionIn chemical thermodynamics, an exergonic reaction is a chemical reaction where the change in the free energy is negative (there is a net release of free energy). This indicates a spontaneous reaction if the system is closed and initial and final temperatures are the same. For processes that take place in a closed system at constant pressure and temperature, the Gibbs free energy is used, whereas the Helmholtz energy is relevant for processes that take place at constant volume and temperature.
Reactive nitrogen speciesReactive nitrogen species (RNS) are a family of antimicrobial molecules derived from nitric oxide (•NO) and superoxide (O2•−) produced via the enzymatic activity of inducible nitric oxide synthase 2 (NOS2) and NADPH oxidase respectively. NOS2 is expressed primarily in macrophages after induction by cytokines and microbial products, notably interferon-gamma (IFN-γ) and lipopolysaccharide (LPS). Reactive nitrogen species act together with reactive oxygen species (ROS) to damage cells, causing nitrosative stress.
Ion transport numberIn chemistry, ion transport number, also called the transference number, is the fraction of the total electric current carried in an electrolyte by a given ionic species i: Differences in transport number arise from differences in electrical mobility. For example, in an aqueous solution of sodium chloride, less than half of the current is carried by the positively charged sodium ions (cations) and more than half is carried by the negatively charged chloride ions (anions) because the chloride ions are able to move faster, i.
Apache SparkApache Spark is an open-source unified analytics engine for large-scale data processing. Spark provides an interface for programming clusters with implicit data parallelism and fault tolerance. Originally developed at the University of California, Berkeley's AMPLab, the Spark codebase was later donated to the Apache Software Foundation, which has maintained it since. Apache Spark has its architectural foundation in the resilient distributed dataset (RDD), a read-only multiset of data items distributed over a cluster of machines, that is maintained in a fault-tolerant way.
