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As the atoms of interacting molecules (or of different parts of the same molecule - intramolecular BSSE) [1] [2] approach one another, their basis functions overlap. Each monomer "borrows" functions from other nearby components, effectively increasing its basis set and improving the calculation of derived properties such as energy . [ 3 ]
Endomicroscopy is a technique for obtaining histology-like images from inside the human body in real-time, [1] [2] [3] a process known as ‘optical biopsy’. [ 4 ] [ 5 ] It generally refers to fluorescence confocal microscopy , although multi-photon microscopy and optical coherence tomography have also been adapted for endoscopic use.
Free-energy perturbation (FEP) is a method based on statistical mechanics that is used in computational chemistry for computing free-energy differences from molecular dynamics or Metropolis Monte Carlo simulations. The FEP method was introduced by Robert W. Zwanzig in 1954. [1]
In computational chemistry, spin contamination is the artificial mixing of different electronic spin-states.This can occur when an approximate orbital-based wave function is represented in an unrestricted form – that is, when the spatial parts of α and β spin-orbitals are permitted to differ.
Vacancies occur naturally in all crystalline materials. At any given temperature, up to the melting point of the material, there is an equilibrium concentration (ratio of vacant lattice sites to those containing atoms). [2] At the melting point of some metals the ratio can be approximately 1:1000. [3] This temperature dependence can be modelled by
This is a list of unsolved problems in chemistry. Problems in chemistry are considered unsolved when an expert in the field considers it unsolved or when several experts in the field disagree about a solution to a problem.
Confocal endoscopy, or confocal laser endomicroscopy (CLE), is a modern imaging technique that allows the examination of real-time microscopic and histological features inside the body. In the word "endomicroscopy", endo- means "within" and -skopein means "to view or observe".
Pd[PdF 6] is paramagnetic, and both Pd(II) and Pd(IV) occupy octahedral sites in the crystal structure. [2] [3] The Pd II-F distance is 2.17 Å, whereas the Pd IV-F distance is 1.90 Å. [4] Coordination environments of Pd II and Pd IV, showing different distances to F atoms