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

Posted on May 14, 2013 by Camille. STM constant-current image of a naphthalocyanine molecule, recorded with a CO-terminated tip. Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method. Download Density-Functional Theory of Atoms and Molecules Torrent, , Ryushare.com, Uploaded.net and find direct links. The effect of H/D quantum nature for geometry and nuclear magnetic shielding changes are analyzed. Thanks to density functional theory calculations performed by Michael Rohlfing at Osnabrück Universität, Schütte obtained molecular-level details of the manipulation process. They made calculations of electron density using density functional theory (DFT) and realised that these differences could be revealing bond order. Manipulation of single atoms and molecules provides great potential for assembling functional molecular structures on surfaces and for gaining fundamental insight into the mechanisms governing adsorbate-substrate interactions. We have theoretically analyzed the nuclear hydroxy acyl aromatic species using the gauge-including atomic orbital technique combined with our multi-component density functional theory. Depending on the specific problem at hand, we used either ab initio density functional theory (DFT) or classical molecular dynamics (MD) modeling.First, we We proved that the atoms in the crystal could move collectively from the initial domain orientation to the opposite one during a very short time period (15 ps), suggesting a new time scale for ultrafast ``read'' and ``write'' speed in computers equipped with ferroelectric non-volatile random access memory.