Dimethyl ether (DME) can be directly synthesized by carbon dioxide (CO 2) hydrogenation
over bifunctional catalysts, which are suffered from various deactivation mechanisms caused …

Computational electron paramagnetic resonance (EPR) spectroscopy is an important field of
applied quantum chemistry that contributes greatly to connecting spectroscopic observations …

With the aim to provide a general protocol to interpret electron paramagnetic resonance
(EPR) spectra of paramagnetic copper (II) coordination compounds, density functional …

We present a combined theoretical—experimental study aiming to provide information about
the location and coordination environment of the Cu 2+ species involved in the selective …

High-frequency and-field electron paramagnetic resonance (HFEPR), in its current
configuration (frequencies up to 1THz; fields up to 35T), has been applied to transition metal …

The reliable prediction of Cu (II) hyperfine coupling constants remains a challenge for
quantum chemistry. Until recently only density functional theory (DFT) could target this …

We have performed the density functional calculations (DFT) on the hole-type defects (V-
centres) in magnesium aluminate spinel (MgAl 2 O 4) following the results of recent …

Specific and basicity solvent effects on the visible near-infrared electronic transitions and the
electron paramagnetic resonance (EPR) parameters of the copper (II) acetylacetonate …

In this paper an overview is presented of several approximations within Density Functional
Theory (DFT) to calculate g-tensors in transition metal containing systems and a new …

The fragments of rat amylin rIAPP (17–29)(Ac-VRSSNNLGPVLPP-NH2), rIAPP (17–22)(Ac-
VRSSNN-NH2), rIAPP (19–22)(Ac-SSNN-NH2) and rIAPP (17–20)(Ac-VRSS-NH2) together …