transition-metal oxo complexes M04"- (n = 0, 1, 2), encom- passing all three transition-metal rows. The ligand chemical shifts of these complexes were...
Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT Study. [Erratum to document cited in ...
Jan 8, 2019 - An efficient formulation of scalar-relativistic NMR shielding tensors based on (one-electron) spin-free exact two-component theory (X2C) is ...
Jan 8, 2019 - An efficient formulation of scalar-relativistic NMR shielding tensors based on (one-electron) spin-free exact two-component theory (X2C) is ...
May 6, 2015 - For a more comprehensive list of citations to this article, users are encouraged ... Russian Journal of Organic Chemistry 2017 53 (11), 1738-1739 .... Root canals are no fun, ranking high on most people's list of dreaded dental .
The effects of including coreâvalence correlation and scalar relativistic effects on the thermochemical and spectroscopic properties are investigated. The results ...
... obtained using density functional theory with gauge including atomic orbitals ... Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts ...
It is interesting to note that different relativistic treatments, DKH and ZORA, have no ..... Farrell , N. Uses of Inorganic Chemistry in Medicine; Royal Society of Chemistry: ...... For a more comprehensive list of citations to this article, users a
May 8, 2008 - ... the SARC basis sets in DFT calculations of atomic (ionization energies) as well as molecular properties (geometries and bond dissociation energies for MHn complexes) confirm that the basis sets yield accurate and reliable results, p
May 8, 2008 - Thomas Lohmiller , Vera Krewald , Arezki Sedoud , A. William Rutherford , Frank Neese , Wolfgang Lubitz , Dimitrios A. Pantazis , and ...... Justin J. Wilson and Stephen J. Lippard .... The DouglasâKrollâHess Approach.
Mar 21, 2014 - Our analysis teases apart some, but not all, structural contributors to the observed differences the solid-state NMR chemical shifts. Site labeling ...
J. Am. Chem. SOC.1995,117, 1851-1852
Scalar Relativistic Effects on 1 7 0 NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT Study Martin Kaupp,*$ts*Vladimir G. Malkin,+
