 | Omar Baig University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria a01200376@unet.univie.ac.at |
| Publications |
Can Range-Separated Functionals be Optimally Tuned to Predict Spectra and Excited State Dynamics in Photoactive Iron Complexes? Chem. Sci. 14, 1491-1502 , (2023), DOI: 10.1039/D2SC05839A O. Bokareva, J. P. Zobel, A. Kruse, O. Baig, S. Lochbrunner, L. González, O. Kühn, S. Bokarev, The Effect of N-Heterocyclic Carbene Units on the Absorption Spectra of Fe(II) Complexes: A Challenge for Theory Phys. Chem. Chem. Phys. 22, 27605-27616, (2020), DOI: 10.1039/D0CP04781C O. S. Bokareva, O. Baig, M. J. Al-Marri, O. Kühn, L. González Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States Molecules 23, 2932, (2018), DOI: 10.3390/molecules23112932 |