The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

Zeolites are versatile and fascinating materials which are vital for a wide range of industries,
due to their unique structural and chemical properties, which are the basis of applications in …

The purpose of this review is to provide non-specialists with a basic understanding of the
information micro-Raman Spectroscopy (μRS) may yield when this characterization tool is …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …

Using in situ Raman scattering in a confocal microscopy setup, we have observed changes
in the network structure of fused silica after modifying regions inside the glass with tightly …

Because of their importance in both the geosciences and the glass-making industry, alkali
aluminosilicate melts have been the focal point of many past studies, but despite progress …

We present an approach for the efficient calculation of vibrational Raman intensities in
periodic systems within density functional theory. The Raman intensities are computed from …

When monochromatic radiation νo, is incident on a system (gas, solid, liquid, glass, whether
colored or transparent) most of the radiation is transmitted through the system without …

Vibrational spectroscopy has been widely used to investigate various structural aspects of
the glass network, and there are a plethora of papers reporting subtle but consistent …