Search results
Results from the WOW.Com Content Network
Absorption spectrum of an aqueous solution of potassium permanganate, showing a vibronic fine structure in the LMCT band. The tetraoxides of d 0 metal centers are often deeply colored for the first row metals. This coloration is assigned to LMCT, involving transfer of nonbonding electrons on the oxo ligands to empty d-levels on the metal.
In chemistry, charge-transfer (CT) complex, or electron donor-acceptor complex, describes a type of supramolecular assembly of two or more molecules or ions. The assembly consists of two molecules that self-attract through electrostatic forces, i.e., one has at least partial negative charge and the partner has partial positive charge, referred ...
Free open source: Orac download page: NAMD + VMD: Yes Yes Yes Yes No Yes I Yes Yes Fast, parallel MD, CUDA Proprietary, free academic use, source code Beckman Institute: NWChem: No No Yes Yes No No Yes No No High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods
For example, the colour of chromate, dichromate and permanganate ions is due to LMCT transitions. Another example is that mercuric iodide , HgI 2 , is red because of a LMCT transition. A metal-to-ligand charge transfer (MLCT) transition will be most likely when the metal is in a low oxidation state and the ligand is easily reduced.
RNA folding problem: Is it possible to accurately predict the secondary, tertiary and quaternary structure of a polyribonucleic acid sequence based on its sequence and environment? Protein design : Is it possible to design highly active enzymes de novo for any desired reaction?
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]
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 .
ACD/ChemSketch allows for both basic structure drawing and importation of 3D and 2D .MDL files from other molecular modelling programs. ChemSketch has been favorably compared to other molecular modelling software, especially ChemDraw, based on its ability to display a wide range of structural components and the ease of creating complex structures quickly.