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The bond valence model is an extension of the electron counting rules and its strength lies in its simplicity and robustness. Unlike most models of chemical bonding, it does not require a prior knowledge of the atomic positions and so can be used to construct chemically plausible structures given only the composition.
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. [1] The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies.
The UNIFAC model was first published in 1975 by Fredenslund, Jones and John Prausnitz, a group of chemical engineering researchers from the University of California. Subsequently they and other authors have published a wide range of UNIFAC papers, extending the capabilities of the model; this has been by the development of new or revision of ...
Computational chemistry is not an exact description of real-life chemistry, as the mathematical and physical models of nature can only provide an approximation. However, the majority of chemical phenomena can be described to a certain degree in a qualitative or approximate quantitative computational scheme.
In computational chemistry, a solvent model is a computational method that accounts for the behavior of solvated condensed phases. [ 1 ] [ 2 ] [ 3 ] Solvent models enable simulations and thermodynamic calculations applicable to reactions and processes which take place in solution.
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] and thermochemical recipes including G3(MP2) [6] and T1. [7]
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. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to ...
The polarizable continuum model (PCM) is a commonly used method in computational chemistry to model solvation effects. If it is necessary to consider each solvent molecule as a separate molecule, the computational cost of modeling a solvent-mediated chemical reaction would grow prohibitively high.