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Density functional theory of atoms and molecules by Robert G. Parr, Yang Weitao

Density functional theory of atoms and molecules Robert G. Parr, Yang Weitao ebook
Format: djvu
Publisher: Oxford University Press, USA
Page: 338
ISBN: 0195042794, 9780195042795

Density functional theory of atoms and molecules. Our results also showed that a TiAl3 cluster can hold up to twelve hydrogen atoms, corresponding to dissociation of six hydrogen molecules. 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. John Pople (1998 Nobel Prize in Chemistry). Density functional theory of atoms and molecules by Robert G. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). Modified form of atomic force microscopy gives chemical signature of molecules. Download Density functional theory of atoms and molecules. Our experimental findings are corroborated by ab initio density functional theory calculations. TiAl3 cluster as well as its interaction with hydrogen was characterized. Density Functional Theory from past and recent developments to applications to large (bio)molecules: dedicated to John Pople, Walter Kohn, and John Perdew.