In: The European Physical Journal D, 2015, vol. 69, no. 7, p. 1-28
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In: Journal of The American Society for Mass Spectrometry, 2015, vol. 26, no. 5, p. 741-751
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In: Inorganic Chemistry, 2010, vol. 49, no. 22, p. 10370-10377
The electronic description of octahedral (fac-[M(CO)(3)L(3)](n), with M = Re, Ru, and Mn, and [Cr(CO)(5)L](n)), square-planar (cis-[Pt(CO)(2)L(2)](n)), and tetrahedral ([Ni(CO)(3)L](n)) carbonyl complexes (where L = monodentate ligand) was obtained via density functional theory and natural population analyses in order to understand what effects are probed in these species by vibrational...
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In: Physical Review Letters, 2021, vol. 126, no. 15, p. 157401
Terahertz vortex beams with different superposition of the orbital angular momentum $l={\pm}1$, ${\pm}2$, ${\pm}3$, and ${\pm}4$ and spin angular momentum ${\sigma}={\pm}1$ were used to study antiferromagnetic (AFM) resonances in TbFe$_3$(BO$_3$)$_4$ and Ni$_3$TeO$_6$ single crystals. In both materials we observed a strong vortex beam dichroism for the AFM resonances that are split in ...
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In: The Journal of Physical Chemistry Letters, 2020, vol. 11, no. 13, p. 5037–5043
In this work, cobalamins with different upper axial substituents and a cobalamin derivative with a ring modification were studied using chiroptical spectroscopies, in particular resonance Raman optical activity (RROA), to shed light on the influence of structural modifications on RROA spectra in these strongly chiral systems in resonance with multiple excited states at 532 nm excitation. We...
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In: Physical Review B, 2020, vol. 101, no. 19, p. 195139
The high-harmonic spectrum of the Mott insulating Hubbard model has recently been shown to exhibit plateau structures with cutoff energies determined by nth-nearest- neighbor doublon-holon recombination processes. The spectrum thus allows one to extract the on-site repulsion U. Here, we consider generalizations of the single-band Hubbard model and discuss the signatures of bosonic excitations...
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In: The Journal of Physical Chemistry C, 2020, vol. 124, no. 19, p. 10441–10452
We report on the formation of a two-dimensional supramolecular Kondo lattice made of organic molecules comprising only C, N, and H atoms, namely metal-free phthalocyanines 2HPc (C32H18N8), adsorbed on a Ag(111) surface. Low-temperature scanning tunneling microscopy/spectroscopy (LT-STM/STS), ultraviolet photoemission spectroscopy (UPS), and density functional theory (DFT) are used to...
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In: Physical Review B, 2020, vol. 101, no. 19, p. 195118
We consider a two-band spinless model describing an excitonic insulator (EI) on the two-dimensional square lattice with anisotropic hopping parameters and electron-phonon (el-ph) coupling, inspired by the EI candidate Ta2NiSe5. We systematically study the nature of the collective excitations in the ordered phase which originates from the interband Coulomb interaction and the el-ph coupling. ...
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In: The Journal of Physical Chemistry A, 2020, vol. 124, no. 1, p. 152–164
The electronic structure of Eu2+ compounds results from a complex combination of strongly correlated electrons and relativistic effects as well as weak ligand–field interaction. There is tremendous interest in calculating the electronic structure as nowadays the Eu2+ ion is becoming more and more crucial, for instance, in lighting technologies. Recently, interest in semiempirical methods to...
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In: The Journal of Chemical Physics, 2019, vol. 151, no. 6, p. 064119
We present calculated and measured elastic and vibrational excitation cross sections in benzene with the objective to assess the reliability of the theoretical method and to shed more light on how the electronic motion of the incoming electron is coupled with the nuclear motion of the vibrations. The calculation employed the discrete momentum representation method which involves solving the...
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