@misc{MatisSchoenbornSaalfrank2015,
  author    = {Matis, Jochen Ren{\´e} and Sch{\"o}nborn, Jan Boyke and Saalfrank, Peter},
  title     = {A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-89594},
  pages     = {14088 -- 14095},
  year      = {2015},
  abstract  = {Photodriven molecular switches are sometimes hindered in their performance by forming byproducts which act as dead ends in sequences of switching cycles, leading to rapid fatigue effects. Understanding the reaction pathways to unwanted byproducts is a prerequisite for preventing them. This article presents a study of the photochemical reaction pathways for byproduct formation in the photochromic switch 1,2-bis-(3-thienyl)-ethene. Specifically, using single- and multi-reference methods the post-deexcitation reaction towards the byproduct in the electronic ground state S0 when starting from the S1-S0 conical intersection (CoIn), is considered in detail. We find an unusual low-energy pathway, which offers the possibility for the formation of a dyotropic byproduct. Several high-energy pathways can be excluded with high probability.},
  language  = {en}
}
@article{MatisSchoenbornSaalfrank2015,
  author    = {Matis, Jochen Ren{\´e} and Sch{\"o}nborn, Jan Boyke and Saalfrank, Peter},
  title     = {A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch},
  series = {Physical chemistry, chemical physics : PCCP ; a journal of European Chemical Societies},
  journal   = {Physical chemistry, chemical physics : PCCP ; a journal of European Chemical Societies},
  number    = {17},
  publisher = {The Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1463-9076},
  doi       = {10.1039/C5CP00987A},
  pages     = {14088 -- 14095},
  year      = {2015},
  abstract  = {Photodriven molecular switches are sometimes hindered in their performance by forming byproducts which act as dead ends in sequences of switching cycles, leading to rapid fatigue effects. Understanding the reaction pathways to unwanted byproducts is a prerequisite for preventing them. This article presents a study of the photochemical reaction pathways for byproduct formation in the photochromic switch 1,2-bis-(3-thienyl)-ethene. Specifically, using single- and multi-reference methods the post-deexcitation reaction towards the byproduct in the electronic ground state S0 when starting from the S1-S0 conical intersection (CoIn), is considered in detail. We find an unusual low-energy pathway, which offers the possibility for the formation of a dyotropic byproduct. Several high-energy pathways can be excluded with high probability.},
  language  = {en}
}
@article{SchoenbornSaalfrankKlamroth2016,
  author    = {Sch{\"o}nborn, Jan Boyke and Saalfrank, Peter and Klamroth, Tillmann},
  title     = {Controlling the high frequency response of H-2 by ultra-short tailored laser pulses: A time-dependent configuration interaction study},
  series = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  volume    = {144},
  journal   = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  publisher = {American Institute of Physics},
  address   = {Melville},
  issn      = {0021-9606},
  doi       = {10.1063/1.4940316},
  pages     = {9},
  year      = {2016},
  abstract  = {We combine the stochastic pulse optimization (SPO) scheme with the time-dependent configuration interaction singles method in order to control the high frequency response of a simple molecular model system to a tailored femtosecond laser pulse. For this purpose, we use H-2 treated in the fixed nuclei approximation. The SPO scheme, as similar genetic algorithms, is especially suited to control highly non-linear processes, which we consider here in the context of high harmonic generation. Here, we will demonstrate that SPO can be used to realize a "non-harmonic" response of H2 to a laser pulse. Specifically, we will show how adding low intensity side frequencies to the dominant carrier frequency of the laser pulse and stochastically optimizing their contribution can create a high-frequency spectral signal of significant intensity, not harmonic to the carrier frequency. At the same time, it is possible to suppress the harmonic signals in the same spectral region, although the carrier frequency is kept dominant during the optimization. (C) 2016 AIP Publishing LLC.},
  language  = {en}
}
@misc{SchoenbornHartke2013,
  author    = {Sch{\"o}nborn, Jan Boyke and Hartke, Bernd},
  title     = {Photochemical dynamics of E-methylfurylfulgide},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-94516},
  pages     = {2483 -- 2490},
  year      = {2013},
  abstract  = {With the present theoretical study of the photochemical switching of E-methylfurylfulgide we contribute an important step towards the understanding of the photochemical processes in furylfulgide-related molecules. We have carried out large-scale, full-dimensional direct semiempirical configuration-interaction surface-hopping dynamics of the photoinduced ring-closure reaction. Simulated static and dynamical UV/Vis-spectra show good agreement with experimental data of the same molecule. By a careful investigation of our dynamical data, we were able to identify marked differences to the dynamics of the previously studied E-isopropylfurylfulgide. With our simulations we can not only reproduce the experimentally observed quantum yield differences qualitatively but we can also pinpoint two reasons for them: kinematics and pre-orientation. With our analysis, we thus offer straightforward molecular explanations for the high sensitivity of the photodynamics towards seemingly minor changes in molecular constitution. Beyond the realm of furylfulgides, these insights provide additional guidance to the rational design of photochemically switchable molecules.},
  language  = {en}
}
@article{SchoenbornHartke2014,
  author    = {Sch{\"o}nborn, Jan Boyke and Hartke, Bernd},
  title     = {Photochemical dynamics of E-methylfurylfulgide-kinematic effects on photorelaxation dynamics of furylfulgides},
  series = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  volume    = {16},
  journal   = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  number    = {6},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1463-9076},
  doi       = {10.1039/c3cp53495b},
  pages     = {2483 -- 2490},
  year      = {2014},
  abstract  = {With the present theoretical study of the photochemical switching of E-methylfurylfulgide we contribute an important step towards the understanding of the photochemical processes in furylfulgide-related molecules. We have carried out large-scale, full-dimensional direct semiempirical configuration-interaction surface-hopping dynamics of the photoinduced ring-closure reaction. Simulated static and dynamical UV/Vis-spectra show good agreement with experimental data of the same molecule. By a careful investigation of our dynamical data, we were able to identify marked differences to the dynamics of the previously studied E-isopropylfurylfulgide. With our simulations we can not only reproduce the experimentally observed quantum yield differences qualitatively but we can also pinpoint two reasons for them: kinematics and pre-orientation. With our analysis, we thus offer straightforward molecular explanations for the high sensitivity of the photodynamics towards seemingly minor changes in molecular constitution. Beyond the realm of furylfulgides, these insights provide additional guidance to the rational design of photochemically switchable molecules.},
  language  = {en}
}
@article{SchoenbornHartke2014,
  author    = {Sch{\"o}nborn, Jan Boyke and Hartke, Bernd},
  title     = {Photochemical dynamics of Photochemical dynamics of E-methylfurylfulgide - Kinematic effects in photorelaxation dynamics of furylfulgides},
  doi       = {10.1039/C3CP53495B},
  year      = {2014},
  abstract  = {With the present theoretical study of the photochemical switching of E-methylfurylfulgide we contribute an important step towards the understanding of the photochemical processes in furylfulgide-related molecules. We have carried out large-scale, full-dimensional direct semiempirical configuration-interaction surface-hopping dynamics of the photoinduced ring-closure reaction. Simulated static and dynamical UV/Vis-spectra show good agreement with experimental data of the same molecule. By a careful investigation of our dynamical data, we were able to identify marked differences to the dynamics of the previously studied E-isopropylfurylfulgide. With our simulations we can not only reproduce the experimentally observed quantum yield differences qualitatively but we can also pinpoint two reasons for them: kinematics and pre-orientation. With our analysis, we thus offer straightforward molecular explanations for the high sensitivity of the photodynamics towards seemingly minor changes in molecular constitution. Beyond the realm of furylfulgides, these insights provide additional guidance to the rational design of photochemically switchable molecules.},
  language  = {en}
}