Related Products of 716-79-0, Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. 716-79-0, Name is 2-Phenyl-1H-benzo[d]imidazole, SMILES is C1(C2=CC=CC=C2)=NC3=CC=CC=C3N1, belongs to imidazoles-derivatives compound. In a article, author is Shoaib, Mahbubul Alam, introduce new discover of the category.
Fast and accurate predictions of heat of formation by G4MP2-SFM parameterization scheme: An application to imidazole derivatives
We proposed a new parameterization scheme, G4MP2-SFM, for the prediction of heat of formation by combining SFM (Systematic Fragmentation Method) and high accuracy G4MP2 theories. In an application to imidazole derivatives, we found that the overall MAD and RMSD of the particular G4MP2-SFM(opt) are 1.9 and 2.2 kcal/mol, respectively, demonstrating its high prediction accuracy. In addition, our parameterization scheme replaces the ab initio computations with a set of simple arithmetic, allowing fast predictions. Our new computational scheme can be of practical use in high throughput search for new high energy materials. (C) 2014 Elsevier B. V. All rights reserved.
Related Products of 716-79-0, Each elementary reaction can be described in terms of its molecularity, the number of molecules that collide in that step. The slowest step in a reaction mechanism is the rate-determining step.you can also check out more blogs about 716-79-0.