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  2. List of character tables for chemically important 3D point ...

    en.wikipedia.org/wiki/List_of_character_tables...

    This lists the character tables for the more common molecular point groups used in the study of molecular symmetry.These tables are based on the group-theoretical treatment of the symmetry operations present in common molecules, and are useful in molecular spectroscopy and quantum chemistry.

  3. GW approximation - Wikipedia

    en.wikipedia.org/wiki/GW_approximation

    The GW approximation (GWA) is an approximation made in order to calculate the self-energy of a many-body system of electrons. [1] [2] [3] The approximation is that the expansion of the self-energy Σ in terms of the single particle Green's function G and the screened Coulomb interaction W (in units of =)

  4. Post–Hartree–Fock - Wikipedia

    en.wikipedia.org/wiki/Post–Hartree–Fock

    In computational chemistry, post–Hartree–Fock [1] [2] (post-HF) methods are the set of methods developed to improve on the Hartree–Fock (HF), or self-consistent field (SCF) method. They add electron correlation which is a more accurate way of including the repulsions between electrons than in the Hartree–Fock method where repulsions are ...

  5. Spartan (chemistry software) - Wikipedia

    en.wikipedia.org/wiki/Spartan_(chemistry_software)

    Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] thermochemical recipes including G3(MP2) [6] and T1.

  6. Job plot - Wikipedia

    en.wikipedia.org/wiki/Job_plot

    Within chemistry, a Job plot, otherwise known as the method of continuous variation or Job's method, is a method used in analytical chemistry to determine the stoichiometry of a binding event. The method is named after Paul Job and is also used in instrumental analysis and advanced chemical equilibrium texts and research articles.

  7. Group-contribution method - Wikipedia

    en.wikipedia.org/wiki/Group-contribution_method

    The simplest form of a group-contribution method is the determination of a component property by summing up the group contributions : [] = +.This simple form assumes that the property (normal boiling point in the example) is strictly linearly dependent on the number of groups, and additionally no interaction between groups and molecules are assumed.

  8. Benson group increment theory - Wikipedia

    en.wikipedia.org/wiki/Benson_group_increment_theory

    Once this is determined, all one needs to do is take the total value of Δ f H, subtract the Δ f H caused by the C−(C) 2 (H) 2 group(s), and then divide that number by two (due to two C−(C)(H) 3 groups), obtaining the value of the C−(C)(H) 3 group. From the knowledge of these two groups, Benson moved forward obtain and list functional ...

  9. Free-energy perturbation - Wikipedia

    en.wikipedia.org/wiki/Free-energy_perturbation

    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]

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