Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Localization function

Therapeutic Function Local anesthetic Chemical Name dl-1-butyl-2, 6 -pipecoloxylidide Common Name —... [Pg.203]

Therapeutic Function Local anesthetic, antiarrhythmic Chemical Name 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide Common Name Lignocaine... [Pg.874]

The natural orbitals %2v and %3p are, in contrast to the hydrogenlike functions, localized within approximately the same region around the nucleus as the Is orbital. This means that the polarization caused by the long-range interaction is associated mainly with an angular deformation of the electronic cloud on each atom. If %2p and %3p are expanded in the standard hydrogen-like functions, an appreciable contribution will again come from the continuum. [Pg.282]

In single-scale filtering, basis functions are of a fixed resolution and all basis functions have the same localization in the time-frequency domain. For example, frequency domain filtering relies on basis functions localized in frequency but global in time, as shown in Fig. 7b. Other popular filters, such as those based on a windowed Fourier transform, mean filtering, and exponential smoothing, are localized in both time and frequency, but their resolution is fixed, as shown in Fig. 7c. Single-scale filters are linear because the measured data or basis function coefficients are transformed as their linear sum over a time horizon. A finite time horizon results infinite impulse response (FIR) and an infinite time horizon creates infinite impulse response (HR) filters. A linear filter can be represented as... [Pg.15]

Abstract. The development of modern spectroscopic techniques and efficient computational methods have allowed a detailed investigation of highly excited vibrational states of small polyatomic molecules. As excitation energy increases, molecular motion becomes chaotic and nonlinear techniques can be applied to their analysis. The corresponding spectra get also complicated, but some interesting low resolution features can be understood simply in terms of classical periodic motions. In this chapter we describe some techniques to systematically construct quantum wave functions localized on specific periodic orbits, and analyze their main characteristics. [Pg.122]

A maximally localized Wannier function analysis84-86 was performed to better analyze the bonding in our simulations. The maximally localized Wannier functions express the quantum wave function in terms of functions localized at centers, rather than as delocalized plane waves. The positions of these centers give us insight into the localization of charge during the... [Pg.178]

Since the hydrogenlike Sturmian basis functions form a complete set, the term %i,o,o(xy-R) can be represented as a single-center expansion in terms of functions localized at the origin ... [Pg.37]

The IGFBPs probably fulfil several biological functions in addition to preventing hypoglycaemia. They likely protect the mitogen (e.g. from proteolysis) in the blood, and appear to significantly increase the IGF s plasma half-life. They also probably modulate IGF function locally at the surface of IGF-sensitive cells. [Pg.282]

Most proteins exist in several modified forms influencing the molecular structure, function, localization, and turnover. [Pg.85]

The first type of interaction is often associated with the overlap of wave functions localized at different sites in the initial and final states. The strength of the interaction therefore determines the rate of electron transfer between the sites. The second and third types are especially important when considering vibronic relaxation of excited electronic states. [Pg.36]


See other pages where Localization function is mentioned: [Pg.208]    [Pg.257]    [Pg.310]    [Pg.599]    [Pg.699]    [Pg.768]    [Pg.940]    [Pg.1294]    [Pg.36]    [Pg.1476]    [Pg.443]    [Pg.150]    [Pg.259]    [Pg.309]    [Pg.310]    [Pg.47]    [Pg.389]    [Pg.71]    [Pg.78]    [Pg.430]    [Pg.218]    [Pg.77]    [Pg.30]    [Pg.225]    [Pg.32]    [Pg.114]    [Pg.33]    [Pg.858]    [Pg.152]    [Pg.32]    [Pg.427]    [Pg.63]    [Pg.79]    [Pg.92]    [Pg.651]   
See also in sourсe #XX -- [ Pg.422 ]




SEARCH



An Introduction to the Electron Localization Function

Aromaticity electron localization function

Benzenes electronic localization function

Block localized wave function

Block localized wave function method

Canonical molecular orbitals and localized functions

Convolution function, local

Correlation function localization

Density functional derivative Frechet, local potential

Density functional models local

Density functional theory local response model

Density functional theory local-scaling transformation

Density functional theory locality hypothesis

Density localized functions

Distribution functions local equilibrium

Eigen symmetrical and antisymmetric functions of non-localized objects

Electron localization function

Electron localization function (ELF

Electron localization function , local

Electron localization function , local nuclear motion

Electron localization function analysis

Electron localization function analysis substituent

Electron localization function bifurcation analysis

Electron localization function density construction

Electron localization function isosurfaces

Electron localization function kinetic energy density

Electron localization function partition

Electron localization function partition based

Electron localization function topological analysis

Electron pair localization function

Electronic distribution electron localization function

Electronic localization function

Electronic localization function nodal planes

Ethane electron localization function

Exchange correlation functionals, local

Exchange correlation functionals, local density approximations

Exchange correlation functionals, local theory

Exchange correlation functionals, local with experimental data

Exchange-correlation functional local density approximation

Fukui function local reactivity index

Functional derivatives and local potentials

Functional groups interacting, local shapes

Functional local

Functional models, local

Functional semi-local

Graphene functionalizing local functionalization

Hybrid functionals local

Hydrogen bonding electron localization function

Iterative localization density functions

Local Green’s functions

Local density function

Local density function approach

Local density functional

Local density functional Hamiltonian

Local density functional Hamiltonian matrix elements

Local density functional theory

Local density functionals

Local exchange functional

Local exchange functional nonrelativistic

Local exchange functional relativistic corrections

Local functionals

Local functionals

Local functionals: LDA

Local functions

Local gradient-corrected exchange-correlation functional

Local hyperspherical surface functions

Local potential function, kinetic energy

Local source function

Local spin density functional

Local spin-density approximations hybrid exchange functionals

Local spin-density functional theory

Local spin-density functional theory applications

Local thermodynamic functions

Local work function

Local-density functional method

Local-scaling density functional theory

Local-scaling density functional theory atoms

Local-scaling density functional theory equations

Local-scaling density functional theory exchange energy

Localization and functions

Localization of wave functions

Localization properties of the wave function

Localized Wannier functions

Localized distribution function, magnetic

Localized excitation wave function

Localized functions

Localized functions

Localized functions molecular ‘orbitals

Localized functions, expansion

Maximally localized Wannier functions

Maximally localized Wannier functions MLWF)

Non-Local Density Functional Theory

Non-Local Density Functional Theory NLDFT)

Potassium atom, electron localization function

Probability density function, local control

Quantum Monte Carlo method localization function

Radial distribution function local

Radial electron localization function

Resonance state localized functions, scattering states

Semi-local functionals

Statistics of non-localized elements with an asymmetric function

Strictly local geminal wave function

Symmetry of Localized Crystalline Orbitals. Wannier Functions

The Block-Localized Wave Function and Related Methods

The Electron Localization Function

Thesis are Density Functional Derivatives Really Local Functions

Time-dependent electron localization function

VB Wave Functions with Localized Atomic Orbitals

Vosko local exchange correlation function

Vosko-Wilk-Nusair local correlation density functional

Wannier function localization properties

Wave function analysis localized molecular orbitals

Wave function local density-functional

Wave functions local properties

© 2024 chempedia.info