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Hybrid Car-Parrinello/molecular mechanics modelling of transition metal complexes: Structure, dynamics and reactivity
Related concepts (32)
Field (physics)
In physics, a field is a physical quantity, represented by a scalar, vector, or tensor, that has a value for each point in space and time. For example, on a weather map, the surface temperature is described by assigning a number to each point on the map; the temperature can be considered at a certain point in time or over some interval of time, to study the dynamics of temperature change. A surface wind map, assigning an arrow to each point on a map that describes the wind speed and direction at that point, is an example of a vector field, i.
Density functional theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Metal ammine complex
In coordination chemistry, metal ammine complexes are metal complexes containing at least one ammonia () ligand. "Ammine" is spelled this way due to historical reasons; in contrast, alkyl or aryl bearing ligands are spelt with a single "m". Almost all metal ions bind ammonia as a ligand, but the most prevalent examples of ammine complexes are for Cr(III), Co(III), Ni(II), Cu(II) as well as several platinum group metals. Ammine complexes played a major role in the development of coordination chemistry, specifically determination of the stereochemistry and structure.
Molecular mechanics
Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to large biological systems or material assemblies with many thousands to millions of atoms.
Analytical mechanics
In theoretical physics and mathematical physics, analytical mechanics, or theoretical mechanics is a collection of closely related alternative formulations of classical mechanics. It was developed by many scientists and mathematicians during the 18th century and onward, after Newtonian mechanics. Since Newtonian mechanics considers vector quantities of motion, particularly accelerations, momenta, forces, of the constituents of the system, an alternative name for the mechanics governed by Newton's laws and Euler's laws is vectorial mechanics.
Magnetic field
A magnetic field is a vector field that describes the magnetic influence on moving electric charges, electric currents, and magnetic materials. A moving charge in a magnetic field experiences a force perpendicular to its own velocity and to the magnetic field. A permanent magnet's magnetic field pulls on ferromagnetic materials such as iron, and attracts or repels other magnets.
Interpretations of quantum mechanics
An interpretation of quantum mechanics is an attempt to explain how the mathematical theory of quantum mechanics might correspond to experienced reality. Although quantum mechanics has held up to rigorous and extremely precise tests in an extraordinarily broad range of experiments, there exist a number of contending schools of thought over their interpretation. These views on interpretation differ on such fundamental questions as whether quantum mechanics is deterministic or stochastic, local or non-local, which elements of quantum mechanics can be considered real, and what the nature of measurement is, among other matters.
Lorentz force
In physics (specifically in electromagnetism), the Lorentz force (or electromagnetic force) is the combination of electric and magnetic force on a point charge due to electromagnetic fields. A particle of charge q moving with a velocity v in an electric field E and a magnetic field B experiences a force (in SI units) of It says that the electromagnetic force on a charge q is a combination of a force in the direction of the electric field E proportional to the magnitude of the field and the quantity of charge, and a force at right angles to the magnetic field B and the velocity v of the charge, proportional to the magnitude of the field, the charge, and the velocity.
Metal nitrosyl complex
Metal nitrosyl complexes are complexes that contain nitric oxide, NO, bonded to a transition metal. Many kinds of nitrosyl complexes are known, which vary both in structure and coligand. Most complexes containing the NO ligand can be viewed as derivatives of the nitrosyl cation, NO+. The nitrosyl cation is isoelectronic with carbon monoxide, thus the bonding between a nitrosyl ligand and a metal follows the same principles as the bonding in carbonyl complexes.
Unified field theory
In physics, a unified field theory (UFT) is a type of field theory that allows all that is usually thought of as fundamental forces and elementary particles to be written in terms of a pair of physical and virtual fields. According to the modern discoveries in physics, forces are not transmitted directly between interacting objects but instead are described and interpreted by intermediary entities called fields. Classically, however, a duality of the fields is combined into a single physical field.