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In general, the total energy change of the reactants on approach of the transition state is described by the Klopman–Salem equation, derived from perturbational MO theory. The first and second observations correspond to taking into consideration the filled–filled interaction and Coulombic interaction terms of the equation, respectively.
Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational chemistry software package used to implement this method. [1] The CPMD method is one of the major methods for calculating ab-initio molecular dynamics (ab-initio MD or AIMD).
Click chemistry is an approach to chemical synthesis that emphasizes efficiency, simplicity, selectivity, and modularity in chemical processes used to join molecular building blocks. It includes both the development and use of "click reactions", a set of simple, biocompatible chemical reactions that meet specific criteria like high yield, fast ...
By 1950, molecular orbitals were completely defined as eigenfunctions (wave functions) of the self-consistent field Hamiltonian and it was at this point that molecular orbital theory became fully rigorous and consistent. [14] This rigorous approach is known as the Hartree–Fock method for molecules although it had its origins in calculations ...
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 hybrid QM/MM (quantum mechanics/molecular mechanics) approach is a molecular simulation method that combines the strengths of ab initio QM calculations (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes in solution and in proteins. The QM/MM approach was introduced in the 1976 paper of Warshel and Levitt ...
When creating the molecular orbitals from the p orbitals, the three atomic orbitals split into three molecular orbitals, a singly degenerate σ and a doubly degenerate π orbital. Another property we can observe by examining molecular orbital diagrams is the magnetic property of diamagnetic or paramagnetic. If all the electrons are paired ...
Valence bond theory complements molecular orbital theory, which does not adhere to the valence bond idea that electron pairs are localized between two specific atoms in a molecule but that they are distributed in sets of molecular orbitals which can extend over the entire molecule. Although both theories describe chemical bonding, molecular ...
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