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


Sharma, B.; Tran, V. A.; Pongratz, T.; Galazzo, L.; Zhurko, I.; Bordignon, E.; Kast, S. M.; Neese, F.; Marx, D., A joint venture of ab initio molecular dynamics, coupled cluster electronic structure methods, and liquid-state theory to compute accurate isotropic hyperfine constants of nitroxide probes in water. J. Chem. Theory Comput. 2021, 17, 6366-6386, 10.1021/acs.jctc.1c00582.

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,

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,

Van Anh Tran

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