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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
A notable molecule editor is a computer program for creating and modifying representations of chemical structures.. Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space, via 2D computer graphics or 3D computer graphics, respectively.
Examples of nanowires include inorganic molecular nanowires (Mo 6 S 9−x I x, Li 2 Mo 6 Se 6), which can have a diameter of 0.9 nm and be hundreds of micrometers long. Other important examples are based on semiconductors such as InP, Si, GaN, etc., dielectrics (e.g. SiO 2 ,TiO 2 ), or metals (e.g. Ni, Pt).
Most types of molecular wires are derived from organic molecules. One naturally occurring molecular wire is DNA.Prominent inorganic examples include polymeric materials such as Li 2 Mo 6 Se 6 [1] and Mo 6 S 9−x I x, [2] [3] [4] [Pd 4 (CO) 4 (OAc) 4 Pd(acac) 2], [5] and single-molecule extended metal atom chains (EMACs) which comprise strings of transition metal atoms directly bonded to each ...
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]
An MDL Molfile is a file format for holding information about the atoms, bonds, connectivity and coordinates of a molecule.. The molfile consists of some header information, the Connection Table (CT) containing atom info, then bond connections and types, followed by sections for more complex information.
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