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VX is an odorless and tasteless [13] [14] chiral organophosphorous chemical with a molecular weight of 267.37 g/mol. [15] Under standard conditions it is an amber-coloured liquid with a boiling point of 298 °C (568 °F), and a freezing point of −51 °C (−60 °F). [16]
Gaussian / ˈ ɡ aʊ s i ə n / is a general purpose computational chemistry software package initially released in 1970 by John Pople [1] [2] and his research group at Carnegie Mellon University as Gaussian 70. [3] It has been continuously updated since then. [4]
COSMO [1] [2] (COnductor-like Screening MOdel) is a calculation method for determining the electrostatic interaction of a molecule with a solvent. COSMO is a dielectric continuum model [1] [3] [4] [5] (a.k.a. continuum solvation model). These models can be used in computational chemistry to model solvation effects. COSMO has become a popular ...
Hansen solubility parameters were developed by Charles M. Hansen in his Ph.D thesis in 1967 [1] [2] as a way of predicting if one material will dissolve in another and form a solution. [3] They are based on the idea that like dissolves like where one molecule is defined as being 'like' another if it bonds to itself in a similar way.
The bond valence method or mean method (or bond valence sum) (not to be mistaken for the valence bond theory in quantum chemistry) is a popular method in coordination chemistry to estimate the oxidation states of atoms. It is derived from the bond valence model, which is a simple yet robust model for validating chemical structures with ...
COSMO-RS (short for COnductor like Screening MOdel for Real Solvents) [1] [2] [3] is a quantum chemistry based equilibrium thermodynamics method with the purpose of predicting chemical potentials μ in liquids. It processes the screening charge density σ on the surface of molecules to calculate the chemical potential μ of each species in ...
Invariance and unification of physical quantities both arise from four-vectors. [1] The inner product of a 4-vector with itself is equal to a scalar (by definition of the inner product), and since the 4-vectors are physical quantities their magnitudes correspond to physical quantities also.
Butane (C 4 H 10) has two different structural isomers: n-butane, with a linear structure of four carbon atoms, and isobutane, with a branched structure.The chemical graph for n-butane is a four-vertex path graph, and the chemical graph for isobutane is a tree with one central vertex connected to three leaves.