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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.
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".
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.
In crystallography, a vacancy is a type of point defect in a crystal where an atom is missing from one of the lattice sites. [2] Crystals inherently possess imperfections, sometimes referred to as crystallographic defects. Vacancies occur naturally in all crystalline materials.
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