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Shape and core-excited resonances in electron scattering from alanine.

Alexandra LoupasJimena D Gorfinkiel
Published in: The Journal of chemical physics (2019)
We present detailed ab initio scattering calculations using the R-matrix method for electron collisions with the most stable conformer of α-alanine. The shape resonances that we identify are in good agreement with earlier calculations and experiments. Core-excited and mixed-character resonances are identified and characterized computationally for the first time. Dissociative electron attachment results are discussed in relation to the resonances identified.
Keyphrases
  • electron transfer
  • monte carlo
  • density functional theory
  • molecular dynamics
  • molecular dynamics simulations
  • solar cells
  • electron microscopy
  • energy transfer
  • quantum dots