Bettinger, H. F.; Tönshoff, C.; Doerr, M.; Sanchez-Garcia, E. Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study. Journal of Chemical Theory and Computation 2016, 12, 305–312.

Sun, Q.; Li, Z.; Lan, Z.; Pfisterer, C.; Doerr, M.; Fischer, S.; Smith, S. C.; Thiel, W. Isomerization mechanism of the HcRed fluorescent protein chromophore. Physical Chemistry Chemical Physics 2012, 14, 11413–11424.

Hsiao, Y.-W.; Sánchez-García, E.; Doerr, M.; Thiel, W. Quantum Refinement of Protein Structures: Implementation and Application to the Red Fluorescent Protein DsRed.M1. Journal of Physical Chemistry B 2010, 114, 15413–15423.

Parac, M.; Doerr, M.; Marian, C. M.; Thiel, W. QM/MM Calculation of Solvent Effects on Absorption Spectra of Guanine. Journal of Computational Chemistry 2010, 31, 90–106.

Sánchez-García, E.; Doerr, M.; Thiel, W. QM/MM Study of the Absorption Spectra of DsRed.M1 Chromophores. Journal of Computational Chemistry 2010, 31, 1603–1612.

Sun, Q.; Doerr, M.; Li, Z.; Smith, S. C.; Thiel, W. QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed. Physical Chemistry Chemical Physics 2010, 12, 2450–2458.

Daza, M. C.; Doerr, M.; Salzmann, S.; Marian, C. M.; Thiel, W. Photophysics of phenalenone: quantum-mechanical investigation of singlet-triplet intersystem crossing. Physical Chemistry Chemical Physics 2009, 11, 1688–1696.

Sánchez-García, E.; Doerr, M.; Hsiao, Y.-W.; Thiel, W. QM/MM Study of the Monomeric Red Fluorescent Protein DsRed.M1. Journal of Physical Chemistry B 2009, 113, 16622–16631.