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  2. Ewald summation - Wikipedia

    en.wikipedia.org/wiki/Ewald_summation

    Ewald summation, named after Paul Peter Ewald, is a method for computing long-range interactions (e.g. electrostatic interactions) in periodic systems.It was first developed as the method for calculating the electrostatic energies of ionic crystals, and is now commonly used for calculating long-range interactions in computational chemistry.

  3. Contrast (statistics) - Wikipedia

    en.wikipedia.org/wiki/Contrast_(statistics)

    A contrast is defined as the sum of each group mean multiplied by a coefficient for each group (i.e., a signed number, c j). [10] In equation form, = ¯ + ¯ + + ¯ ¯, where L is the weighted sum of group means, the c j coefficients represent the assigned weights of the means (these must sum to 0 for orthogonal contrasts), and ¯ j represents the group means. [8]

  4. UNIFAC - Wikipedia

    en.wikipedia.org/wiki/UNIFAC

    UNIFAC uses the functional groups present on the molecules that make up the liquid mixture to calculate activity coefficients. By using interactions for each of the functional groups present on the molecules, as well as some binary interaction coefficients, the activity of each of the solutions can be calculated.

  5. Summation - Wikipedia

    en.wikipedia.org/wiki/Summation

    The summation of an explicit sequence is denoted as a succession of additions. For example, summation of [1, 2, 4, 2] is denoted 1 + 2 + 4 + 2, and results in 9, that is, 1 + 2 + 4 + 2 = 9. Because addition is associative and commutative, there is no need for parentheses, and the result is the same irrespective of the order of the summands ...

  6. Molecularity - Wikipedia

    en.wikipedia.org/wiki/Molecularity

    In chemistry, molecularity is the number of molecules that come together to react in an elementary (single-step) reaction [1] and is equal to the sum of stoichiometric coefficients of reactants in the elementary reaction with effective collision (sufficient energy) and correct orientation. [2]

  7. Reaction rate constant - Wikipedia

    en.wikipedia.org/wiki/Reaction_rate_constant

    where A and B are reactants C is a product a, b, and c are stoichiometric coefficients,. the reaction rate is often found to have the form: = [] [] Here ⁠ ⁠ is the reaction rate constant that depends on temperature, and [A] and [B] are the molar concentrations of substances A and B in moles per unit volume of solution, assuming the reaction is taking place throughout the volume of the ...

  8. Rate equation - Wikipedia

    en.wikipedia.org/wiki/Rate_equation

    where: k 1 is the rate coefficient for the reaction that consumes A and B; k −1 is the rate coefficient for the backwards reaction, which consumes P and Q and produces A and B. The constants k 1 and k −1 are related to the equilibrium coefficient for the reaction (K) by the following relationship (set v=0 in balance):

  9. Cesàro summation - Wikipedia

    en.wikipedia.org/wiki/Cesàro_summation

    n are the binomial coefficients of power −1 − α. Then the (C, α) sum of Σa n is defined as above. If Σa n has a (C, α) sum, then it also has a (C, β) sum for every β > α, and the sums agree; furthermore we have a n = o(n α) if α > −1 (see little-o notation).