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Density 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.
Density (volumetric mass density or specific mass) is a substance's mass per unit of volume. The symbol most often used for density is ...
The aim of the functional was to be very versatile and provide good computational performance and accuracy for energetic and structural problems in both chemistry and solid-state physics. MN12-SX: [29] Screened-exchange (SX) hybrid functional with 25% HF exchange in the short-range and 0% HF exchange in the long-range. MN12-L was intended to be ...
C 60 molecule with isosurface of ground-state electron density as calculated with density functional theory. Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1]
Mulliken charges arise from the Mulliken population analysis [1] [2] and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR [3]) procedures. [4]
This is a list of unsolved problems in chemistry. Problems in chemistry are considered unsolved when an expert in the field considers it unsolved or when several ...
Consider the average number of particles with particle properties denoted by a particle state vector (x,r) (where x corresponds to particle properties like size, density, etc. also known as internal coordinates and, r corresponds to spatial position or external coordinates) dispersed in a continuous phase defined by a phase vector Y(r,t) (which again is a function of all such vectors which ...
The lithium–air battery (Li–air) is a metal–air electrochemical cell or battery chemistry that uses oxidation of lithium at the anode and reduction of oxygen at the cathode to induce a current flow. [1] Pairing lithium and ambient oxygen can theoretically lead to electrochemical cells with the highest possible specific energy.