Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Principal component analysisPrincipal component analysis (PCA) is a popular technique for analyzing large datasets containing a high number of dimensions/features per observation, increasing the interpretability of data while preserving the maximum amount of information, and enabling the visualization of multidimensional data. Formally, PCA is a statistical technique for reducing the dimensionality of a dataset. This is accomplished by linearly transforming the data into a new coordinate system where (most of) the variation in the data can be described with fewer dimensions than the initial data.
SolvationSolvation describes the interaction of a solvent with dissolved molecules. Both ionized and uncharged molecules interact strongly with a solvent, and the strength and nature of this interaction influence many properties of the solute, including solubility, reactivity, and color, as well as influencing the properties of the solvent such as its viscosity and density. If the attractive forces between the solvent and solute particles are greater than the attractive forces holding the solute particles together, the solvent particles pull the solute particles apart and surround them.
Factor analysisFactor analysis is a statistical method used to describe variability among observed, correlated variables in terms of a potentially lower number of unobserved variables called factors. For example, it is possible that variations in six observed variables mainly reflect the variations in two unobserved (underlying) variables. Factor analysis searches for such joint variations in response to unobserved latent variables.
Hydrophobic effectThe hydrophobic effect is the observed tendency of nonpolar substances to aggregate in an aqueous solution and exclude water molecules. The word hydrophobic literally means "water-fearing", and it describes the segregation of water and nonpolar substances, which maximizes hydrogen bonding between molecules of water and minimizes the area of contact between water and nonpolar molecules. In terms of thermodynamics, the hydrophobic effect is the free energy change of water surrounding a solute.
Complex numberIn mathematics, a complex number is an element of a number system that extends the real numbers with a specific element denoted i, called the imaginary unit and satisfying the equation ; every complex number can be expressed in the form , where a and b are real numbers. Because no real number satisfies the above equation, i was called an imaginary number by René Descartes. For the complex number , a is called the , and b is called the . The set of complex numbers is denoted by either of the symbols or C.
ActinideThe actinide (ˈæktᵻnaɪd) or actinoid (ˈæktᵻnɔɪd) series encompasses the 15 metallic chemical elements with atomic numbers from 89 to 103, actinium through lawrencium. The actinide series derives its name from the first element in the series, actinium. The informal chemical symbol An is used in general discussions of actinide chemistry to refer to any actinide. The 1985 IUPAC Red Book recommends that actinoid be used rather than actinide, since the suffix -ide normally indicates a negative ion.
Electron paramagnetic resonanceElectron paramagnetic resonance (EPR) or electron spin resonance (ESR) spectroscopy is a method for studying materials that have unpaired electrons. The basic concepts of EPR are analogous to those of nuclear magnetic resonance (NMR), but the spins excited are those of the electrons instead of the atomic nuclei. EPR spectroscopy is particularly useful for studying metal complexes and organic radicals. EPR was first observed in Kazan State University by Soviet physicist Yevgeny Zavoisky in 1944, and was developed independently at the same time by Brebis Bleaney at the University of Oxford.
Complex analysisComplex analysis, traditionally known as the theory of functions of a complex variable, is the branch of mathematical analysis that investigates functions of complex numbers. It is helpful in many branches of mathematics, including algebraic geometry, number theory, analytic combinatorics, applied mathematics; as well as in physics, including the branches of hydrodynamics, thermodynamics, quantum mechanics, and twistor theory. By extension, use of complex analysis also has applications in engineering fields such as nuclear, aerospace, mechanical and electrical engineering.
Complex manifoldIn differential geometry and complex geometry, a complex manifold is a manifold with an atlas of charts to the open unit disc in , such that the transition maps are holomorphic. The term complex manifold is variously used to mean a complex manifold in the sense above (which can be specified as an integrable complex manifold), and an almost complex manifold. Since holomorphic functions are much more rigid than smooth functions, the theories of smooth and complex manifolds have very different flavors: compact complex manifolds are much closer to algebraic varieties than to differentiable manifolds.
