Density functional theory of atoms and molecules Robert G. Parr, Yang Weitao
Publisher: Oxford University Press, USA

In this thesis, two types of complex hydrides doped with transition metals as potential hydrogen storage materials were investigated using density functional theory (DFT) calculations. Initially, molecular dynamics simulations (MD) are used to determine the relative coordinates of the tube and biomolecule atoms after exposure to the biomolecules in water. TiAl3 cluster as well as its interaction with hydrogen was characterized. A call to scientists at IBM Zurich resulted in an opportunity to play with their atomic force microscope, a device that uses a tiny probe with a tip that actually "feels" the surface of whatever you're looking at. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. Journal of Atomic and Molecular Physics Furthermore, a detailed DFT calculation on the molecular structure, molecular constants, and internal rotation parameters are reported and compared with the experimental values. Density functional theory (DFT) calculations give support to a model with two iron atoms coordinating the PTCDA molecules. 3 the structure as determined from the experi- ment is compared with that of the DFT calculations. Coordination numbers are marked. Our results also showed that a TiAl3 cluster can hold up to twelve hydrogen atoms, corresponding to dissociation of six hydrogen molecules. This breakthrough will enable fundamental scientific insights into single-molecule switching and bond formation between atoms and molecules. The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume.