Related Products of 24242-20-4, Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. 24242-20-4, Name is 5-Aminopicolinic acid, SMILES is NC1=CN=C(C=C1)C(=O)O, belongs to pyridine-derivatives compound. In a article, author is Pal, Partha Pratim, introduce new discover of the category.
Polarizable Frozen Density Embedding with External Orthogonalization
We report a polarizable subsystem density functional theory to describe electronic properties of molecules embedded on a metal cluster. Interaction between the molecule and metal cluster is described using frozen density embedding (FDE). Substituting the nonadditive kinetic potential (NAKP) by approximate functionals is circumvented by enforcing external orthogonality (EO) through a projection operator. The computationally expensive freeze/thaw (FT) cycles are bypassed by including a polarization term in the embedding operator. Furthermore, the combination of polarization and EO permits supermolecular basis set calculations, which was not possible for strongly interacting systems with existing kinetic energy functionals. To test the method, we described the ground state density of pyridine, water, and benzene on a silver cluster. Performing FT on top of EO results in exact density embedding for this category of systems and is thus used for benchmarking the method. We find that the density is reproduced to within 0.15e, and the dipole and quadrupole moments are within 18% of the reference points for subsystem separations ranging from bonding to noninteracting distances. Additionally, our formalism allows the flexibility of incorporating different density functionals to the molecular and the metallic subsystems reducing the overall computational cost.
Related Products of 24242-20-4, Because enzymes can increase reaction rates by enormous factors and tend to be very specific, typically producing only a single product in quantitative yield, they are the focus of active research.you can also check out more blogs about 24242-20-4.
Reference:
Pyridine – Wikipedia,
,Pyridine | C5H5N – PubChem