@article{EhlertKlamroth2020,
  author    = {Ehlert, Christopher and Klamroth, Tillmann},
  title     = {PSIXAS: A Psi4 plugin for efficient simulations of X-ray absorption spectra based on the transition-potential and Delta-Kohn-Sham method},
  series = {Journal of computational chemistry : organic, inorganic, physical, biological},
  volume    = {41},
  journal   = {Journal of computational chemistry : organic, inorganic, physical, biological},
  number    = {19},
  publisher = {Wiley},
  address   = {Hoboken},
  issn      = {0192-8651},
  doi       = {10.1002/jcc.26219},
  pages     = {1781 -- 1789},
  year      = {2020},
  abstract  = {Near edge X-ray absorption fine structure (NEXAFS) spectra and their pump-probe extension (PP-NEXAFS) offer insights into valence- and core-excited states. We present PSIXAS, a recent implementation for simulating NEXAFS and PP-NEXAFS spectra by means of the transition-potential and the Delta-Kohn-Sham method. The approach is implemented in form of a software plugin for the Psi4 code, which provides access to a wide selection of basis sets as well as density functionals. We briefly outline the theoretical foundation and the key aspects of the plugin. Then, we use the plugin to simulate PP-NEXAFS spectra of thymine, a system already investigated by others and us. It is found that larger, extended basis sets are needed to obtain more accurate absolute resonance positions. We further demonstrate that, in contrast to ordinary NEXAFS simulations, where the choice of the density functional plays a minor role for the shape of the spectrum, for PP-NEXAFS simulations the choice of the density functional is important. Especially hybrid functionals (which could not be used straightforwardly before to simulate PP-NEXAFS spectra) and their amount of "Hartree-Fock like" exact exchange affects relative resonance positions in the spectrum.},
  language  = {en}
}
@article{BelasriTopalHeydenreichetal.2020,
  author    = {Belasri, Khadija and Topal, Leila and Heydenreich, Matthias and Koch, Andreas and Kleinpeter, Erich and Fulop, Ferenc and Szatmari, Istvan},
  title     = {Synthesis and conformational analysis of naphthoxazine-fused phenanthrene derivatives},
  series = {Molecules},
  volume    = {25},
  journal   = {Molecules},
  number    = {11},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {1420-3049},
  doi       = {10.3390/molecules25112524},
  pages     = {15},
  year      = {2020},
  abstract  = {The synthesis of new phenanthr[9,10-e][1,3]oxazines was achieved by the direct coupling of 9-phenanthrol with cyclic imines in the modified aza-Friedel-Crafts reaction followed by the ring closure of the resulting bifunctional aminophenanthrols with formaldehyde. Aminophenanthrol-type Mannich bases were synthesised and transformed to phenanthr[9,10-e][1,3]oxazines via [4 + 2] cycloaddition. Detailed NMR structural analyses of the new polyheterocycles as well as conformational studies including Density Functional Theory (DFT) modelling were performed. The relative stability of ortho-quinone methides (o-QMs) was calculated, the geometries obtained were compared with the experimentally determined NMR structures, and thereby, the regioselectivity of the reactions has been assigned.},
  language  = {en}
}