Van Anh Tran

Magnetic Response Properties for open shell systems using pair natural orbital coupled cluster theory

  • theoretical investigation of molecular magnetic properties of open shell systems with regard to spectroscopic parameters of electron paramagnetic resonance (EPR) measurements
  • implementation of second-order property calculation algorithms, e.g. to compute the g-tensor

Publications

Tran, V. A.; Neese, F., Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals.  J. Phys. Chem. 2020, 153, 054105, doi:10.1063/5.0013799.

Auer, A. A.; Tran, V. A.; Sharma, B.; Stoychev, G. L.; Marx, D.; Neese, F., A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics.  Mol. Phys. 2020, e1797916, https://doi.org/10.1080/00268976.2020.1797916.

Van Anh Tran
tran(at)kofo.mpg.de

Group: Prof. Neese, Department of MolecularTheory and Spectroscopy, Max-Planck-Institut für Kohlenforschung