Computational Inorganic Chemistry

Development and assessment of 153Sm-zoledronate complex as a possible bone pain palliative agent

Introduction:In this work, 153Sm-zoledronate (153Sm-ZLD) was studied using computational chemistry methods and prepared for possible use in bone pain palliation therapy. Methods: The Sm(ZLD)2.7H2O complex was synthesized and characterized in solid state using computational chemistry methods followed by 153...

Marcus from single molecule studies of nanoparticles Interaction of theory and experiment : examples

References l.html#ref-list-1 http://rsta.royalsocietypublishing.org/content/368/1914/1109.ful This article cites 28 articles, 2 of which can be accessed free This article is free to access Rapid response 1914/1109 http://rsta.royalsocietypublishing.org/letters/submit/roypta;368/ Respond to this article Subject collections (10 articles) computational chemistry • (4 articles) physical chemistry ...

Evaluation of C60 nano-structure performance as nano-carriers of procarbazine anti-cancer drug using density functional theory methods

The study examined surface adsorption of fullerene C60 with anticancer drug procarbazine in gas and solvent (water) phases using the DFT method. In doing so, the structure of the procarbazine, fullerene and their derivatives were first geometrically optimized in three different configurations with a base set of 6-31 g * and B3LYP hybrid functions. Then, IR calculations, frontier molecular orbit...

Computational chemistry of molecular inorganic systems.

Assembling gas-phase reaction mechanisms for high temperature inorganic systems based on quantum chemistry calculations and reaction rate theories

Detailed chemical kinetic modeling based on computational quantum chemistry has been quite successful in making quantitative predictions about some systems, particularly the combustion of small hydrocarbons and certain areas of atmospheric chemistry. The gas phase chemistry of many processes in high-temperature inorganic systems, from materials synthesis to propulsion to waste incineration, cou...