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33 relations: Atom, Atomic nucleus, Atoms in molecules, Band gap, CHELPG, Chemical polarity, Coulomb's law, Covalent bond, Dipole, Electric charge, Electron density, Electron paramagnetic resonance, Electronegativity, Equilibrium constant, Force field (chemistry), Formal charge, Integer, Ligand field theory, Molecular mechanics, Mulliken population analysis, Nuclear magnetic resonance spectroscopy, Piezoelectricity, Potential energy surface, Quantum mechanics, Reaction rate constant, Relative permittivity, Spectroscopy, Thermochemistry, Ultraviolet–visible spectroscopy, Uncertainty principle, Voronoi deformation density, Wave function, X-ray photoelectron spectroscopy.
Atom
An atom is the smallest constituent unit of ordinary matter that has the properties of a chemical element.
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Atomic nucleus
The atomic nucleus is the small, dense region consisting of protons and neutrons at the center of an atom, discovered in 1911 by Ernest Rutherford based on the 1909 Geiger–Marsden gold foil experiment.
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Atoms in molecules
The quantum theory of atoms in molecules (QTAIM) is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function.
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Band gap
In solid-state physics, a band gap, also called an energy gap or bandgap, is an energy range in a solid where no electron states can exist.
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CHELPG
CHELPG (CHarges from ELectrostatic Potentials using a Grid-based method) is an atomic charge calculation scheme developed by Breneman and Wiberg, in which atomic charges are fitted to reproduce the molecular electrostatic potential (MESP) at a number of points around the molecule.
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Chemical polarity
In chemistry, polarity is a separation of electric charge leading to a molecule or its chemical groups having an electric dipole or multipole moment.
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Coulomb's law
Coulomb's law, or Coulomb's inverse-square law, is a law of physics for quantifying the amount of force with which stationary electrically charged particles repel or attract each other.
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Covalent bond
A covalent bond, also called a molecular bond, is a chemical bond that involves the sharing of electron pairs between atoms.
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Dipole
In electromagnetism, there are two kinds of dipoles.
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Electric charge
Electric charge is the physical property of matter that causes it to experience a force when placed in an electromagnetic field.
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Electron density
Electron density is the measure of the probability of an electron being present at a specific location.
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Electron paramagnetic resonance
Electron paramagnetic resonance (EPR) or electron spin resonance (ESR) spectroscopy is a method for studying materials with unpaired electrons.
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Electronegativity
Electronegativity, symbol ''χ'', is a chemical property that describes the tendency of an atom to attract a shared pair of electrons (or electron density) towards itself.
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Equilibrium constant
The equilibrium constant of a chemical reaction is the value of its reaction quotient at chemical equilibrium, a state approached by a dynamic chemical system after sufficient time has elapsed at which its composition has no measurable tendency towards further change.
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Force field (chemistry)
In the context of molecular modeling, a force field (a special case of energy functions or interatomic potentials; not to be confused with force field in classical physics) refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics and molecular dynamics simulations.
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Formal charge
In chemistry, a formal charge (FC) is the charge assigned to an atom in a molecule, assuming that electrons in all chemical bonds are shared equally between atoms, regardless of relative electronegativity.
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Integer
An integer (from the Latin ''integer'' meaning "whole")Integer 's first literal meaning in Latin is "untouched", from in ("not") plus tangere ("to touch").
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Ligand field theory
Ligand field theory (LFT) describes the bonding, orbital arrangement, and other characteristics of coordination complexes.
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Molecular mechanics
Molecular mechanics uses classical mechanics to model molecular systems.
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Mulliken population analysis
Mulliken charges arise from the Mulliken population analysis 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) procedures.
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Nuclear magnetic resonance spectroscopy
Nuclear magnetic resonance spectroscopy, most commonly known as NMR spectroscopy or magnetic resonance spectroscopy (MRS), is a spectroscopic technique to observe local magnetic fields around atomic nuclei.
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Piezoelectricity
Piezoelectricity is the electric charge that accumulates in certain solid materials (such as crystals, certain ceramics, and biological matter such as bone, DNA and various proteins) in response to applied mechanical stress.
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Potential energy surface
A potential energy surface (PES) describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms.
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Quantum mechanics
Quantum mechanics (QM; also known as quantum physics, quantum theory, the wave mechanical model, or matrix mechanics), including quantum field theory, is a fundamental theory in physics which describes nature at the smallest scales of energy levels of atoms and subatomic particles.
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Reaction rate constant
In chemical kinetics a reaction rate constant or reaction rate coefficient, k, quantifies the rate of a chemical reaction.
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Relative permittivity
The relative permittivity of a material is its (absolute) permittivity expressed as a ratio relative to the permittivity of vacuum.
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Spectroscopy
Spectroscopy is the study of the interaction between matter and electromagnetic radiation.
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Thermochemistry
Thermochemistry is the study of the heat energy associated with chemical reactions and/or physical transformations.
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Ultraviolet–visible spectroscopy
Ultraviolet–visible spectroscopy or ultraviolet–visible spectrophotometry (UV–Vis or UV/Vis) refers to absorption spectroscopy or reflectance spectroscopy in the ultraviolet-visible spectral region.
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Uncertainty principle
In quantum mechanics, the uncertainty principle (also known as Heisenberg's uncertainty principle) is any of a variety of mathematical inequalities asserting a fundamental limit to the precision with which certain pairs of physical properties of a particle, known as complementary variables, such as position x and momentum p, can be known.
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Voronoi deformation density
Voronoi deformation density (VDD) is a method employed in computational chemistry to compute the atomic charge distribution of a molecule in order to provide information about its chemical properties.
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Wave function
A wave function in quantum physics is a mathematical description of the quantum state of an isolated quantum system.
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X-ray photoelectron spectroscopy
X-ray photoelectron spectroscopy (XPS) is a surface-sensitive quantitative spectroscopic technique that measures the elemental composition at the parts per thousand range, empirical formula, chemical state and electronic state of the elements that exist within a material.
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Atomic charge, Atomic partial charge, Net atomic charge, Partial atomic charge, Partial charges.
References
[1] https://en.wikipedia.org/wiki/Partial_charge
