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Any non-linear differentiable function, (,), of two variables, and , can be expanded as + +. If we take the variance on both sides and use the formula [11] for the variance of a linear combination of variables (+) = + + (,), then we obtain | | + | | +, where is the standard deviation of the function , is the standard deviation of , is the standard deviation of and = is the ...
Best rational approximants for π (green circle), e (blue diamond), ϕ (pink oblong), (√3)/2 (grey hexagon), 1/√2 (red octagon) and 1/√3 (orange triangle) calculated from their continued fraction expansions, plotted as slopes y/x with errors from their true values (black dashes)
An alternative to free-energy perturbation for computing potentials of mean force in chemical space is thermodynamic integration. Another alternative, which is probably more efficient, is the Bennett acceptance ratio method. Adaptations to FEP exist which attempt to apportion free-energy changes to subsections of the chemical structure. [5]
Consider , the exact solution to a differential equation in an appropriate normed space (, | | | |). Consider a numerical approximation u h {\displaystyle u_{h}} , where h {\displaystyle h} is a parameter characterizing the approximation, such as the step size in a finite difference scheme or the diameter of the cells in a finite element method .
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the best-known mathematical approximation in molecular dynamics. Specifically, it is the assumption that the wave functions of atomic nuclei and electrons in a molecule can be treated separately, based on the fact that the nuclei are much heavier than the electrons.
Le Chatelier–Braun principle analyzes the qualitative behaviour of a thermodynamic system when a particular one of its externally controlled state variables, say , changes by an amount , the 'driving change', causing a change , the 'response of prime interest', in its conjugate state variable , all other externally controlled state variables remaining constant.
A force field is used to minimize the bond stretching energy of this ethane molecule.. 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.
Spring 2009 Class Notes, CHM 5154, Chemical Separations taught by Dr. John Dorsey, Ph.D, Florida State University "Fundamental Resolution Equation". Chemistry LibreTexts. LibreTexts. 29 December 2016 "Appendix 1: Derivation of the Fundamental Resolution Equation". Chemistry LibreTexts. LibreTexts. 30 December 2016