Publications of Van Anh Tran

Tran, V. A.; Teucher, M.; Galazzo, L.; Sharma, B.; Pongratz, T.; Kast, S. M.; Marx, D.; Bordignon, E.; Schnegg, A.; Neese, F.: Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory. The Journal of Physical Chemistry A 127 (31), pp. 6447 - 6466 (2023)

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. Journal of Chemical Theory and Computation 17 (10), pp. 6366 - 6386 (2021)

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. Molecular Physics 118 (19-20), e1797916 (2020)

Tran, V. A.; Neese, F.: Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals. The Journal of Chemical Physics 153 (5), 054105 (2020)

Tran, V. A.: Response properties of open shell molecules and their application in studies of electron paramagnetic resonance parameters. Dissertation, 163 pp., Rheinische Friedrich-Wilhelms-Universität, Bonn (2023)