The first HyDRA challenge for computational vibrational spectroscopy

Computational Vibrational Spectroscopy of HDO in Osmolyte-Water Solutions.

The IR absorption and time-resolved IR spectroscopy of the OD stretch mode of HDO in water was successfully used to study osmolyte effects on water H-bonding network. Protecting osmolytes such as sorbitol and trimethylglycine (TMG) make the vibrational OD stretch band red-shifted, whereas urea affects the OD band marginally. Furthermore, we recently showed that, even though sorbitol and TMG cau...

The First Parameterized Algorithms and Computational Experiments Challenge

In this article, the steering committee of the Parameterized Algorithms and Computational Experiments challenge (PACE) reports on the first iteration of the challenge. Where did PACE come from, how did it go, who won, and what’s next? 1998 ACM Subject Classification F.2.2 Nonnumerical Algorithms and Problems, K.7.2 Organizations

Vibrational Spectroscopy of C60

The fullerene era was started in 1985 with the discovery of the stable C60 cluster and its interpretation as a cage structure with the familiar shape of a soccer ball [1]. An explosive growth in fullerene research was triggered in 1990 by the development of a method to produce fullerenes in bulk quantities [2]. Subsequently, the structural, electronic, and vibrational properties of many fullere...

Vibrational spectroscopy and imaging.

Vibrational spectroscopy of resveratrol.

In this article the authors deal with the experimental and theoretical interpretation of the vibrational spectra of trans-resveratrol (3,5,4'-trihydroxy-trans-stilbene) of diverse beneficial biological activity. Infrared and Raman spectra of the compound were recorded; density functional calculations were carried out resulting in the optimized geometry and several properties of the molecule. Ba...