Ab initio modelling of mechanical and elastic properties of solids
... The aim of the thesis is to study mechanical properties of crystalline materials on the basis of density functional theory (DFT) by applying first-principles or ab initio techniques. Mechanical properties of materials are of crucial importance for technological applications. How a material breaks, i ...
... The aim of the thesis is to study mechanical properties of crystalline materials on the basis of density functional theory (DFT) by applying first-principles or ab initio techniques. Mechanical properties of materials are of crucial importance for technological applications. How a material breaks, i ...
COMPLEXES
... from ligands to the metal, respectively. The spectra of metal complexes in chloroform recorded in the visible region show transitions in the range 400-410 nm, ascribed to charge transfer transition. Two transitions around 560-600 nm and 820-840 nm may be ascribed to d-d transitions which are charact ...
... from ligands to the metal, respectively. The spectra of metal complexes in chloroform recorded in the visible region show transitions in the range 400-410 nm, ascribed to charge transfer transition. Two transitions around 560-600 nm and 820-840 nm may be ascribed to d-d transitions which are charact ...
synthesis, characterization and antibacterial studies on mixed ligand
... The thermogravimetric (TG) and differential thermal analysis (DTA) measurements were carried out in controlled nitrogen atmosphere on a PerkinElmer Diamond TG-DTA Instrument at the Department of Chemistry, I.I.T., Mumbai by recording the change in weight of the complexes on increasing temperature up ...
... The thermogravimetric (TG) and differential thermal analysis (DTA) measurements were carried out in controlled nitrogen atmosphere on a PerkinElmer Diamond TG-DTA Instrument at the Department of Chemistry, I.I.T., Mumbai by recording the change in weight of the complexes on increasing temperature up ...
Metal–organic frameworks: a new class of porous materials
... is the maintenance of the integrity of the building blocks. Quite often a great deal of effort has been expended on the synthesis of a novel organic link and conditions must be found that are mild enough to maintain the functionality and conformation of this moiety, yet reactive enough to establish t ...
... is the maintenance of the integrity of the building blocks. Quite often a great deal of effort has been expended on the synthesis of a novel organic link and conditions must be found that are mild enough to maintain the functionality and conformation of this moiety, yet reactive enough to establish t ...
