Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Potential energy surfaceA 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. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a potential energy curve or . An example is the Morse/Long-range potential. It is helpful to use the analogy of a landscape: for a system with two degrees of freedom (e.g.
Geometric phaseIn classical and quantum mechanics, geometric phase is a phase difference acquired over the course of a cycle, when a system is subjected to cyclic adiabatic processes, which results from the geometrical properties of the parameter space of the Hamiltonian. The phenomenon was independently discovered by S. Pancharatnam (1956), in classical optics and by H. C. Longuet-Higgins (1958) in molecular physics; it was generalized by Michael Berry in (1984). It is also known as the Pancharatnam–Berry phase, Pancharatnam phase, or Berry phase.
Quantum mechanicsQuantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, quantum field theory, quantum technology, and quantum information science. Classical physics, the collection of theories that existed before the advent of quantum mechanics, describes many aspects of nature at an ordinary (macroscopic) scale, but is not sufficient for describing them at small (atomic and subatomic) scales.
Potential energyIn physics, potential energy is the energy held by an object because of its position relative to other objects, stresses within itself, its electric charge, or other factors. The term potential energy was introduced by the 19th-century Scottish engineer and physicist William Rankine, although it has links to the ancient Greek philosopher Aristotle's concept of potentiality. Common types of potential energy include the gravitational potential energy of an object, the elastic potential energy of an extended spring, and the electric potential energy of an electric charge in an electric field.
Adiabatic theoremThe adiabatic theorem is a concept in quantum mechanics. Its original form, due to Max Born and Vladimir Fock (1928), was stated as follows: A physical system remains in its instantaneous eigenstate if a given perturbation is acting on it slowly enough and if there is a gap between the eigenvalue and the rest of the Hamiltonian's spectrum. In simpler terms, a quantum mechanical system subjected to gradually changing external conditions adapts its functional form, but when subjected to rapidly varying conditions there is insufficient time for the functional form to adapt, so the spatial probability density remains unchanged.
Raman scatteringRaman scattering or the Raman effect (ˈrɑːmən) is the inelastic scattering of photons by matter, meaning that there is both an exchange of energy and a change in the light's direction. Typically this effect involves vibrational energy being gained by a molecule as incident photons from a visible laser are shifted to lower energy. This is called normal Stokes Raman scattering. The effect is exploited by chemists and physicists to gain information about materials for a variety of purposes by performing various forms of Raman spectroscopy.
Quantum harmonic oscillatorThe quantum harmonic oscillator is the quantum-mechanical analog of the classical harmonic oscillator. Because an arbitrary smooth potential can usually be approximated as a harmonic potential at the vicinity of a stable equilibrium point, it is one of the most important model systems in quantum mechanics. Furthermore, it is one of the few quantum-mechanical systems for which an exact, analytical solution is known.
Reaction rateThe reaction rate or rate of reaction is the speed at which a chemical reaction takes place, defined as proportional to the increase in the concentration of a product per unit time and to the decrease in the concentration of a reactant per unit time. Reaction rates can vary dramatically. For example, the oxidative rusting of iron under Earth's atmosphere is a slow reaction that can take many years, but the combustion of cellulose in a fire is a reaction that takes place in fractions of a second.
Excited stateIn quantum mechanics, an excited state of a system (such as an atom, molecule or nucleus) is any quantum state of the system that has a higher energy than the ground state (that is, more energy than the absolute minimum). Excitation refers to an increase in energy level above a chosen starting point, usually the ground state, but sometimes an already excited state. The temperature of a group of particles is indicative of the level of excitation (with the notable exception of systems that exhibit negative temperature).
Surface energyIn surface science, surface free energy (also interfacial free energy or surface energy) quantifies the disruption of intermolecular bonds that occurs when a surface is created. In solid-state physics, surfaces must be intrinsically less energetically favorable than the bulk of the material (the atoms on the surface have more energy compared with the atoms in the bulk), otherwise there would be a driving force for surfaces to be created, removing the bulk of the material (see sublimation).
Quantum computingA quantum computer is a computer that exploits quantum mechanical phenomena. At small scales, physical matter exhibits properties of both particles and waves, and quantum computing leverages this behavior, specifically quantum superposition and entanglement, using specialized hardware that supports the preparation and manipulation of quantum states. Classical physics cannot explain the operation of these quantum devices, and a scalable quantum computer could perform some calculations exponentially faster than any modern "classical" computer.
ViscosityThe viscosity of a fluid is a measure of its resistance to deformation at a given rate. For liquids, it corresponds to the informal concept of "thickness": for example, syrup has a higher viscosity than water. Viscosity is defined scientifically as a force multiplied by a time divided by an area. Thus its SI units are newton-seconds per square metre, or pascal-seconds. Viscosity quantifies the internal frictional force between adjacent layers of fluid that are in relative motion.
Quantum stateIn quantum physics, a quantum state is a mathematical entity that embodies the knowledge of a quantum system. Quantum mechanics specifies the construction, evolution, and measurement of a quantum state. The result is a quantum mechanical prediction for the system represented by the state. Knowledge of the quantum state together with the quantum mechanical rules for the system's evolution in time exhausts all that can be known about a quantum system. Quantum states may be defined in different ways for different kinds of systems or problems.
Gravitational energyGravitational energy or gravitational potential energy is the potential energy a massive object has in relation to another massive object due to gravity. It is the potential energy associated with the gravitational field, which is released (converted into kinetic energy) when the objects fall towards each other. Gravitational potential energy increases when two objects are brought further apart. For two pairwise interacting point particles, the gravitational potential energy is given by where and are the masses of the two particles, is the distance between them, and is the gravitational constant.
Surface tensionSurface tension is the tendency of liquid surfaces at rest to shrink into the minimum surface area possible. Surface tension is what allows objects with a higher density than water such as razor blades and insects (e.g. water striders) to float on a water surface without becoming even partly submerged. At liquid–air interfaces, surface tension results from the greater attraction of liquid molecules to each other (due to cohesion) than to the molecules in the air (due to adhesion). There are two primary mechanisms in play.
Multi-parametric surface plasmon resonanceMulti-parametric surface plasmon resonance (MP-SPR) is based on surface plasmon resonance (SPR), an established real-time label-free method for biomolecular interaction analysis, but it uses a different optical setup, a goniometric SPR configuration. While MP-SPR provides same kinetic information as SPR (equilibrium constant, dissociation constant, association constant), it provides also structural information (refractive index, layer thickness). Hence, MP-SPR measures both surface interactions and nanolayer properties.
Strain rateIn materials science, strain rate is the change in strain (deformation) of a material with respect to time. The strain rate at some point within the material measures the rate at which the distances of adjacent parcels of the material change with time in the neighborhood of that point. It comprises both the rate at which the material is expanding or shrinking (expansion rate), and also the rate at which it is being deformed by progressive shearing without changing its volume (shear rate).
Heart rateHeart rate (or pulse rate) is the frequency of the heartbeat measured by the number of contractions of the heart per minute (beats per minute, or bpm). The heart rate can vary according to the body's physical needs, including the need to absorb oxygen and excrete carbon dioxide, but is also modulated by numerous factors, including (but not limited to) genetics, physical fitness, stress or psychological status, diet, drugs, hormonal status, environment, and disease/illness as well as the interaction between and among these factors.
Inter-rater reliabilityIn statistics, inter-rater reliability (also called by various similar names, such as inter-rater agreement, inter-rater concordance, inter-observer reliability, inter-coder reliability, and so on) is the degree of agreement among independent observers who rate, code, or assess the same phenomenon. Assessment tools that rely on ratings must exhibit good inter-rater reliability, otherwise they are not valid tests. There are a number of statistics that can be used to determine inter-rater reliability.
