Blar i NTNU Open på forfatter "Skjelbred, Kristin Marie"

Viser treff 1-3 av 3

    • Calculation of Transition Moments Using the Extended Coupled Cluster Model ECC2 

      Skjelbred, Kristin Marie (Master thesis, 2014)
      As a part of the ongoing development of the multi level coupled cluster (MLCC) model ECC2, the work presented here is focused on obtaining transition moments associated with certain excitation energies. The ECC2 model ...

    • Foundations and latest advances in replica exchange transition interface sampling 

      Cabriolu, Raffaela; Skjelbred, Kristin Marie; Bolhuis, Peter G; van Erp, Titus Sebastiaan (Journal article; Peer reviewed, 2017)
      Nearly 20 years ago transition path sampling (TPS) emerged as an alternative method to free energy based approaches for the study of rare events such as nucleation, protein folding, chemical reactions, and phase transitions. ...

    • Surface and bulk properties of chromium oxide: Implications for reduction by methane 

      Skjelbred, Kristin Marie; Åstrand, Per-Olof; Støvneng, Jon Andreas; Andersson, Stefan (Journal article; Peer reviewed, 2015)
      A computational method for Cr2O3 and Cr3C2 has been established based on a systematic investigation of functionals, basis sets and corrections for dispersion, self-interaction and relativistic effects. The suggested method ...