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Dynamical correlation is the correlation of the movement of electrons and is described under electron correlation dynamics [3] and also with the configuration interaction (CI) method. Static correlation is important for molecules where the ground state is well described only with more than one (nearly-)degenerate determinant.
In structural biology, as well as in virtually all sciences that produce three-dimensional data, the Fourier shell correlation (FSC) measures the normalised cross-correlation coefficient between two 3-dimensional volumes over corresponding shells in Fourier space (i.e., as a function of spatial frequency [1]).
In structural biology, resolution can be broken down into 4 groups: (1) sub-atomic, when information about the electron density is obtained and quantum effects can be studied, (2) atomic, individual atoms are visible and an accurate three-dimensional model can be constructed, (3) helical, secondary structure, such as alpha helices and beta sheets; RNA helices (in ribosomes), (4) domain, no ...
In aqueous solutions, redox potential is a measure of the tendency of the solution to either gain or lose electrons in a reaction. A solution with a higher (more positive) reduction potential than some other molecule will have a tendency to gain electrons from this molecule (i.e. to be reduced by oxidizing this other molecule) and a solution with a lower (more negative) reduction potential ...
where ρ is the electronic density and є xc is the exchange-correlation energy per particle of a homogeneous electron gas of charge density ρ. The exchange-correlation energy is decomposed into exchange and correlation terms linearly, = + , so that separate expressions for E x and E c are sought. The exchange term takes on a simple analytic ...
Quantum biology is the study of applications of quantum mechanics and theoretical chemistry to aspects of biology that cannot be accurately described by the classical laws of physics. [1] An understanding of fundamental quantum interactions is important because they determine the properties of the next level of organization in biological systems.
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The parent cyclobutadiene (R = H) readily dimerizes but the R = tert-butyl derivative is robust. [1]Steric effects arise from the spatial arrangement of atoms. When atoms come close together there is generally a rise in the energy of the molecule.