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2017-05-10

Matrix of 2M theoretical elpasolite crystals. The y- and x-axes specify two of the four elements in a crystal, which points out a miniature diagram over the remaining two atoms. Every pixel in each
miniature then shows the formation energy...

2014-05-08

The kernel of the DALTON2013 suite is two powerful molecular electronic structure programs, Dalton and lsDalton. Together, the two programs provide an extensive functionality for the calculation of molecular properties at the HF, DFT, MCSCF, and...

2014-05-08

Magnetic and elastic properties of Ni metal have been studied up to 260 GPa, both experimentally and theoretically. The observed magnetic hyperfine splitting confirms the ferromagnetic state of Ni up to 260 GPa, the highest pressure where...

2014-05-08

Here, action spectroscopy has been used to compare the absorption by the firefly oxyluciferin lumophore isolated in vacuo and complexed with a single water molecule. Combined molecular dynamics simulations and time-dependent density functional...