2 papers
physics.chem-ph2020
Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons
Dimitrios Kilymis, Albert P. Bartók, Chris J. Pickard +2
Nuclear Magnetic Resonance (NMR) is one of the most powerful experimental techniques to characterize the structure of molecules and confined liquids. Nevertheless, the complexity o…
cond-mat.mtrl-sci2018
Vibrational properties of sodosilicate glasses from first-principles calculations
Dimitrios Kilymis, Simona Ispas, Bernard Hehlen +2
The vibrational properties of three sodosilicate glasses have been investigated in the framework of Density Functional Theory. The pure vibrational density of states has been calcu…