Overlap–add methodIn signal processing, the overlap–add method is an efficient way to evaluate the discrete convolution of a very long signal with a finite impulse response (FIR) filter : where h[m] = 0 for m outside the region [1, M]. This article uses common abstract notations, such as or in which it is understood that the functions should be thought of in their totality, rather than at specific instants (see Convolution#Notation). The concept is to divide the problem into multiple convolutions of h[n] with short segments of : where L is an arbitrary segment length.
Spartan (chemistry software)Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules.
Newton's methodIn numerical analysis, Newton's method, also known as the Newton–Raphson method, named after Isaac Newton and Joseph Raphson, is a root-finding algorithm which produces successively better approximations to the roots (or zeroes) of a real-valued function. The most basic version starts with a single-variable function f defined for a real variable x, the function's derivative f′, and an initial guess x0 for a root of f. If the function satisfies sufficient assumptions and the initial guess is close, then is a better approximation of the root than x0.
Computational anatomyComputational anatomy is an interdisciplinary field of biology focused on quantitative investigation and modelling of anatomical shapes variability. It involves the development and application of mathematical, statistical and data-analytical methods for modelling and simulation of biological structures. The field is broadly defined and includes foundations in anatomy, applied mathematics and pure mathematics, machine learning, computational mechanics, computational science, biological imaging, neuroscience, physics, probability, and statistics; it also has strong connections with fluid mechanics and geometric mechanics.
Zero-point energyZero-point energy (ZPE) is the lowest possible energy that a quantum mechanical system may have. Unlike in classical mechanics, quantum systems constantly fluctuate in their lowest energy state as described by the Heisenberg uncertainty principle. Therefore, even at absolute zero, atoms and molecules retain some vibrational motion. Apart from atoms and molecules, the empty space of the vacuum also has these properties. According to quantum field theory, the universe can be thought of not as isolated particles but continuous fluctuating fields: matter fields, whose quanta are fermions (i.
Ionization energyIn physics and chemistry, ionization energy (IE) (American English spelling), ionisation energy (British English spelling) is the minimum energy required to remove the most loosely bound electron of an isolated gaseous atom, positive ion, or molecule. The first ionization energy is quantitatively expressed as X(g) + energy ⟶ X+(g) + e− where X is any atom or molecule, X+ is the resultant ion when the original atom was stripped of a single electron, and e− is the removed electron.
WaveletA wavelet is a wave-like oscillation with an amplitude that begins at zero, increases or decreases, and then returns to zero one or more times. Wavelets are termed a "brief oscillation". A taxonomy of wavelets has been established, based on the number and direction of its pulses. Wavelets are imbued with specific properties that make them useful for signal processing. For example, a wavelet could be created to have a frequency of Middle C and a short duration of roughly one tenth of a second.
Discrete cosine transformA discrete cosine transform (DCT) expresses a finite sequence of data points in terms of a sum of cosine functions oscillating at different frequencies. The DCT, first proposed by Nasir Ahmed in 1972, is a widely used transformation technique in signal processing and data compression. It is used in most digital media, including (such as JPEG and HEIF), digital video (such as MPEG and H.26x), digital audio (such as Dolby Digital, MP3 and AAC), digital television (such as SDTV, HDTV and VOD), digital radio (such as AAC+ and DAB+), and speech coding (such as AAC-LD, Siren and Opus).
Linear regressionIn statistics, linear regression is a linear approach for modelling the relationship between a scalar response and one or more explanatory variables (also known as dependent and independent variables). The case of one explanatory variable is called simple linear regression; for more than one, the process is called multiple linear regression. This term is distinct from multivariate linear regression, where multiple correlated dependent variables are predicted, rather than a single scalar variable.
Transition stateIn chemistry, the transition state of a chemical reaction is a particular configuration along the reaction coordinate. It is defined as the state corresponding to the highest potential energy along this reaction coordinate. It is often marked with the double dagger ‡ symbol. As an example, the transition state shown below occurs during the SN2 reaction of bromoethane with a hydroxide anion: The activated complex of a reaction can refer to either the transition state or to other states along the reaction coordinate between reactants and products, especially those close to the transition state.
