Search results for "Computational physics"
showing 5 items of 725 documents
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
2020
Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind,…
Methods for the vibrational spectroscopy analysis of beers
2009
The main possibilities and drawbacks of vibrational spectroscopy techniques, infrared (both in the middle and near infrared ranges) and Raman, for the analysis of beers have been reviewed taking into consideration methods proposed in the scientific literature for the determination of as many as possible compounds and parameters of beers. Details about the procedures available and comments on the future developments in this field have been based on the experience of authors and extended checking of the characteristics of the procedures published till now.
ChemInform Abstract: Cyclic SiS2: A New Perspective on the Walsh Rules.
2012
Cyclic SiS2 is detected in the low-current dc discharge products of a mixture of SiH4 and H2S by Fourier transform microwave spectroscopy.
Theoretical investigation of the electronic structure of fullerenes
1994
Summary form only given. Research in the growing family of fullerene compounds are in continuous expansion. Much theoretical and experimental effort has been devoted to the study of the electronic properties these carbon cages present. However, although significant work has been done, the purpose of this paper is to provide a detailed theoretical analysis of the electronic properties of several fullerenes. We have calculated the electronic structure of these carbon cages within the valence effective Hamiltonian (VEH) approach. The calculated one-electron energy levels are correlated with experimental UPS spectra. The good correlation between calculated and experimental values shows VEH appr…
The impact of non-dipolar magnetic fields in core-collapse supernovae
2019
The magnetic field is believed to play an important role in at least some core-collapse supernovae if its magnitude reaches $10^{15}\,\rm{G}$, which is a typical value for a magnetar. In the presence of fast rotation, such a strong magnetic field can drive powerful jet-like explosions if it has the large-scale coherence of a dipole. The topology of the magnetic field is, however, probably much more complex with strong multipolar and small-scale components and the consequences for the explosion are so far unclear. We investigate the effects of the magnetic field topology on the dynamics of core-collapse supernovae and the properties of forming proto-neutron star (PNS) by comparing pre-collap…