Zobrazeno 1 - 4
of 4
pro vyhledávání: '"35"'
Autor:
Robert W. Schurko, Jenna M. Pawlowski, Riqiang Fu, S. Holger Eichhorn, Hiyam Hamaed, Benjamin F. T. Cooper
Publikováno v:
Journal of the American Chemical Society. 130(33)
Solid-state (35)Cl NMR (SSNMR) spectroscopy is shown to be a useful probe of structure and polymorphism in HCl pharmaceuticals, which constitute ca. 50% of known pharmaceutical salts. Chlorine NMR spectra, single-crystal and powder X-ray diffraction
Publikováno v:
Journal of the American Chemical Society. 123:4826-4833
We investigate the effects of zero-point vibrational motion on the nuclear magnetic shielding constants of a large number of organic molecules. The vibrational corrections include anharmonic contributions from the potential energy surface and harmoni
Publikováno v:
Journal of the American Chemical Society. 124(36)
We report computational studies on Al(+)(H(2)O)(n), and HAlOH(+)(H(2)O)(n-1), n = 6-14, by the density functional theory based ab initio molecular dynamics method, employing a planewave basis set with pseudopotentials, and also by conventional method
Publikováno v:
Journal of the American Chemical Society. 123(35)
During the past decade a number of HRgY molecules (H ) hydrogen; Rg ) Ar, Kr, Xe; Y ) an electronegative fragment) have been characterized experimentally in rare-gas solids and computationally by using ab initio methods.1,2 These species are formed f