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

Density-functional theory calculation of the asymmetry of the electric field above a free naphthalocyanine molecule at a distance d = 0.5 nanometers from the molecular plane. The atomic structure of pentacene. Grabowski, “Red- and Blue-Shifted Hydrogen Bonds: the Bent Rule from Quantum Theory of Atoms in Molecules Perspective,” Journal of Physical Chemistry A, vol. And, according to IBM, this breakthrough will enable fundamental scientific insights into single-molecule switching and bond formation between atoms and molecules. Researchers use atomic force microscopy to image the chemical structure of the small molecule pentacene, with atomic resolution. IBM captures image of electric charge in motion. But they also performed density functional theory calculations, which confirmed that the pentacene images were what they should have seen. Torre, “Domain-Averaged Fermi Hole and Domain-Restricted Reduced Density Matrices: A Critical Comparison,” International Journal of Quantum Chemistry, vol. Density-Functional Theory of Atoms and Molecules. Ball-and-stick model of pentacene (top). Monograph and Report Series, Number Three. Unitivity Theory, A Theory of Everything. AFM image of pentacene using a CO-modified tip (bottom). Image by IBM directly image the charge distribution within a single molecule.