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Automated all-functionals infrared and Raman spectra

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Evidence for biquadratic exchange in the quasi-two-dimensional antiferromagnet FePS3

Diane Virginie Marie Lançon

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 PHYSICS2020

Using 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 ...

2019

Helium nanodroplets are liquid, finite size, nanoscale helium clusters that have been employed since the 1990s as a matrix for high-resolution spectroscopy of molecules. Spectroscopic studies of ionic species inside helium droplets were not however realise ...

EPFL2019

Metasurface-Based Molecular Biosensing Aided by Artificial Intelligence

Hatice Altug, Andreas Tittl, Aurélian Michel John-Herpin, Aleksandrs Leitis, Eduardo Romero Arvelo

Molecular spectroscopy provides unique information on the internal structure of biological materials by detecting the characteristic vibrational signatures of their constituent chemical bonds at infrared frequencies. Nanophotonic antennas and metasurfaces ...

WILEY-V C H VERLAG GMBH2019

Metasurface‐based molecular biosensing aided by artificial intelligence

Hatice Altug, Andreas Tittl, Aurélian Michel John-Herpin, Aleksandrs Leitis, Eduardo Romero Arvelo

2019

Zirconium pentatelluride was recently reported to be a 3D Dirac semimetal, with a single conical band, located at the center of the Brillouin zone. The cone's lack of protection by the lattice symmetry immediately sparked vast discussions about the size an ...

AMER PHYSICAL SOC2019

Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW

Nicola Marzari, Nicola Colonna, Paolo Umari

The Bethe Salpeter equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron hole interactions. As input, BSE calculations require single-particle states, quasiparticle energy levels, and t ...

AMER CHEMICAL SOC2019

Neutron-deficient Hg177-185 isotopes were studied using in-source laser resonance-ionization spectroscopy at the CERN-ISOLDE radioactive ion-beam facility in an experiment combining different detection methods tailored to the studied isotopes. These includ ...

AMER PHYSICAL SOC2019

Gap-Plasmon-Enhanced High-Spatial-Resolution Imaging by Photothermal-Induced Resonance in the Visible Range

Giovanni Dietler, Anton Smirnov, Jiangtao Zhou

Chemical characterization at the nanoscale is of significant importance for many applications in physics, analytical chemistry, material science, and biology. Despite the intensive studies in the infrared range, high-spatial resolution and high-sensitivity ...

AMER CHEMICAL SOC2019

Phonon origin and lattice evolution in charge density wave states

Helmuth Berger

Metallic transition metal dichalcogenides, such as tantalum diselenide (TaSe2), display quantum correlated phenomena of superconductivity and charge density waves (CDWs) at low temperatures. Here, the photophysics of 2H-TaSe2 during CDW transitions is reve ...

AMER PHYSICAL SOC2019