In an article, author is Shoaib, Mahbubul Alam, once mentioned the application of 25676-75-9, Recommanded Product: 4-Bromo-1-methylimidazole, Name is 4-Bromo-1-methylimidazole, molecular formula is C4H5BrN2, molecular weight is 161, MDL number is MFCD01320501, category is imidazoles-derivatives. Now introduce a scientific discovery about this 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.
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