Publications of Markus Doerr

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 12 (1), pp. 305 - 312 (2016)

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 14 (32), pp. 11413 - 11424 (2012)

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 114, pp. 15413 - 15423 (2010)

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

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

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 12, pp. 2450 - 2458 (2010)

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 11, pp. 1688 - 1696 (2009)

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 113, pp. 16622 - 16631 (2009)