Gregory, Kasimir P. published the artcileA quantum chemical molecular dynamics repository of solvated ions, Computed Properties of 123-39-7, the main research area is IonSolvR quantum chem mol dynamics repository solvated ion.
The importance of ion-solvent interactions in predicting specific ion effects in contexts ranging from viral activity through to electrolyte viscosity cannot be underestimated. Moreover, investigations of specific ion effects in nonaqueous systems, highly relevant to battery technologies, biochem. systems and colloid science, are severely limited by data deficiency. Here, we report IonSolvR – a collection of more than 3,000 distinct nanosecond-scale ab initio mol. dynamics simulations of ions in aqueous and non-aqueous solvent environments at varying effective concentrations D. functional tight binding (DFTB) is used to detail the solvation structure of up to 55 solutes in 28 different protic and aprotic solvents. DFTB is a fast quantum chem. method, and as such enables us to bridge the gap between efficient computational scaling and maintaining accuracy, while using an internally-consistent simulation technique. We validate the database against exptl. data and provide guidance for accessing individual IonSolvR records.
Scientific Data published new progress about Databases (IonSolvR). 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Computed Properties of 123-39-7.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics