The use of information technology and management has become a critical part of the drug discovery process. The rational design of new drug molecules involves input from various branches of science. In this context the information and management of bio and chemical information have become the integral part. In addition, it is of utmost importance to enrich potential libraries with those molecule...

The mechanisms of H2 dissociation on three stoichiometric anatase TiO2 terminations, (001), (100) and (101), have been studied by means density functional theory (PBE+U) calculations. A two-step process was considered: first, into H+ H− pair, second the species migratetion to a neighboring O site, transferring electrons substrate. (001) termination shows lowest activation barriers for hydrogen ...

We have presented a study on structural conformation of yohimbine hydrochloride using density functional theory (DFT) method. A short description about the surface morphology with scanning electron microscopy imaging has been included. Correlation between different thermodynamic properties with variation in the temperature has been given. The global and local chemical reactivity descriptors hav...

The principle of hard and soft acids and bases is applied in the local sense to rationalize the regiochemistry in the cycloaddition reactions of a few typical 1,3-dipoles, in particular those with phosphorus-containing dipolarophiles. Local softnesses are calculated using density functional theory. It is observed that the regioselectivity can be explained using these new reactivity descriptors ...

Some exact conditions for the extremals of the electrophilicity index, ω = μ(2)/2η (Parr, R. G.; von Szentpály, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922), along an arbitrary reaction coordinate, have been carefully examined. Implications within the widely used finite difference approximation for the density-functional based reactivity descriptors, their relationship with the maximum hardne...

The effect of counterions on the bonding, stability and aromaticity of trigonal dianion metal clusters has been analyzed through the behavior of various conceptual density functional theory based reactivity descriptors and the nucleus independent chemical shift calculated at different levels of theory, comprising one-determinant approaches and beyond (QCISD, CASSCF(8,8) and NEVPT2), for a prope...

The study aimed to investigate the scientific literature on Public Humanization Policies, available in online periodicals, from 2009 to 2012, in the health field. This is an integrative literature review conducted in the Virtual Health Library databases: Latin-America and Caribbean Health Sciences (Lilacs) and the Scientific Electronic Library Online (SciELO) and Portal Capes. Data were collect...