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In coordination chemistry, a stability constant (also called formation constant or binding constant) is an equilibrium constant for the formation of a complex in solution. It is a measure of the strength of the interaction between the reagents that come together to form the complex. There are two main kinds of complex: compounds formed by the ...
Semi-empirical quantum chemistry methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite methods Quantum Monte Carlo: Density functional theory; Time-dependent density functional theory Thomas–Fermi model Orbital-free density functional theory
The formal foundation of TDDFT is the Runge–Gross (RG) theorem (1984) [1] – the time-dependent analogue of the Hohenberg–Kohn (HK) theorem (1964). [2] The RG theorem shows that, for a given initial wavefunction, there is a unique mapping between the time-dependent external potential of a system and its time-dependent density.
Surface diffusion is a critically important concept in heterogeneous catalysis, as reaction rates are often dictated by the ability of reactants to "find" each other at a catalyst surface. With increased temperature adsorbed molecules, molecular fragments, atoms, and clusters tend to have much greater mobility (see equation 1).
Using the Eyring equation, there is a straightforward relationship between ΔG ‡, first-order rate constants, and reaction half-life at a given temperature. At 298 K, a reaction with Δ G ‡ = 23 kcal/mol has a rate constant of k ≈ 8.4 × 10 −5 s −1 and a half life of t 1/2 ≈ 2.3 hours, figures that are often rounded to k ~ 10 −4 s ...
In the less extensive technique of equilibrium unfolding, the fractions of folded and unfolded molecules (denoted as and , respectively) are measured as the solution conditions are gradually changed from those favoring the native state to those favoring the unfolded state, e.g., by adding a denaturant such as guanidinium hydrochloride or urea.
In chemistry, Le Chatelier's principle (pronounced UK: / l ə ʃ æ ˈ t ɛ l j eɪ / or US: / ˈ ʃ ɑː t əl j eɪ /) [1] is a principle used to predict the effect of a change in conditions on chemical equilibrium. [2] Other names include Chatelier's principle, Braun–Le Chatelier principle, Le Chatelier–Braun principle or the equilibrium ...
In chemistry and physics, cohesion (from Latin cohaesiō 'cohesion, unity'), also called cohesive attraction or cohesive force, is the action or property of like molecules sticking together, being mutually attractive.