Publication
Origin of the large anharmonicity in the phonon modes of LiBH4
Related publications (185)
High-Q surface electromagnetic wave resonance excitation in magnetophotonic crystals for supersensitive detection of weak light absorption in the near-infrared
The mid-infrared spectrum can be recorded from almost any material, making mid-infrared spectroscopy an extremely important and widely used sample characterization and analysis technique. However, sensitive photoconductive detectors operate primarily in th ...
OPTICAL SOC AMER2020Cu-Sn-S system: Vibrational properties and coexistence of the Cu2SnS3, Cu3SnS4 and Cu4SnS4 compounds
In the present study the transformation between Cu2SnS3, Cu3SnS4 and Cu4SnS4 compounds is analyzed by means of X-ray diffraction and Raman scattering spectroscopy. A detailed analysis of the X-ray diffractograms showed the dependence of formation of the in ...
PERGAMON-ELSEVIER SCIENCE LTD2020Vibrationally inelastic scattering of HCl from Ag(111)
Using molecular beam cooled samples and quantum state-selective detection, we observe v = 0 -> 1 vibrational transitions when HCl (v = 0) collides with an Ag(111) surface and derive both the incidence energy and surface temperature dependence of the transi ...
AMER INST PHYSICS2020Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene
Jacques-Edouard Moser, Jiri Vanicek, Zhan Tong Zhang, Antonio Prlj, Tomas Zimmermann, Tomislav Begusic, George Cameron Fish, Seonghoon Choi, Marius Wehrle, Julien Roulet
Azulene is a prototypical molecule with ananomalousfluorescence from the second excited electronic state,thus violating Kasha’s rule, and with an emission spectrum thatcannot be understood within the Condon approximation. To betterunderstand the photophysi ...
2020The instrument suite of the European Spallation Source
Henrik Moodysson Rønnow, Markus Strobl, Michael Müller, Paul Gregory Freeman, Ursula Bengaard Hansen
An overview is provided of the 15 neutron beam instruments making up the initial instrument suite of the European Spallation Source (ESS), and being made available to the neutron user community. The ESS neutron source consists of a high-power accelerator a ...
2020On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
Jiri Vanicek, Tomislav Begusic
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which accounts for an ...
2020Phonon-Ion Interactions: Designing Ion Mobility Based on Lattice Dynamics
This review is focused on the influence of lattice dynamics on the ionic mobility in superionic conductors in particular solid-state Li-ion conductors. After a succinct review of the static view of ionic conduction, the role of polarizability as the underl ...
WILEY-V C H VERLAG GMBH2020Evidence for biquadratic exchange in the quasi-two-dimensional antiferromagnet FePS3
FePS 3 is a van der Waals compound with a honeycomb lattice that is a good example of a two-dimensional antiferromagnet with Ising-like anisotropy. Neutron spectroscopy data from FePS 3 were previously analyzed using a straightforward Heisenberg Hamiltonia ...
AMER INST PHYSICS2020Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals
Michele Ceriotti, Andrea Grisafi, Mariana Rossi Carvalho
Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very costly, especially ...
2019Cryogenic Ion Spectroscopy for Identification of Monosaccharide Anomers
Thomas Rizzo, Valeriu Scutelnic
We combine conformer-selective, cryogenic infrared spectroscopy, quantum mechanical computations, and 18O substitution at the reducing end to determine the structural preferences of protonated glucosamine in the gas phase. Cryogenic infrared-infrared (IR-I ...
2019