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Calculation of NMR and EPR parameters : theory and applications
Here, readers are given a broad overview of all the pertinent topics, such as basic theory, methodic considerations, benchmark results and applications for both spectroscopy methods in such fields asExpand
Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory.
A set of 41 metal-ligand bond distances in 25 third-row transition-metal complexes, for which precise structural data are known in the gas phase, is used to assess optimized and zero-point averagedExpand
Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues
Abstract. The smaller fullerenes, C20, C24, C28, C32, C36, C40 and C50, their hydrogenation products and selected B-, N- and P-doped analogues have been investigated systematically at theExpand
The DFT route to NMR chemical shifts
Geometries of Transition-Metal Complexes from Density-Functional Theory.
  • M. Bühl, H. Kabrede
  • Physics, Medicine
  • Journal of chemical theory and computation
  • 30 June 2006
Most DFT levels beyond the local density approximation can reproduce the 50 metal-ligand bond distances selected in this set with reasonable accuracy, as assessed by mean and standard deviations of optimized vs observed values. Expand
Effect of hydration on coordination properties of uranyl(VI) complexes. A first-principles molecular dynamics study.
Optimize in a polarizable continuum (specifically, the conductor-like screening model in conjunction with the zero-order regular approximation and triple-zeta Slater basis sets) can qualitatively reproduce the geometrical changes from explicit hydration. Expand
Automated chemical crystallography.
The first fully automated small-molecule robotic X-ray diffractometer is described and it is found that Se(2)Ph(2), where E = S, Se, or Te, underwent homochiral crystallization, with all 24 crystals being M. Expand
Vanadium-51 NMR
The quadrupolar nucleus 51V is particularly well suited for NMR due to its rather small nuclear quadrupole moment and high sensitivity. The use of vanadium compounds in catalysis, and the biologicalExpand
Spherical aromaticity of fullerenes.