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Summarizing Results and Outlook

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Photoinduced Molecular Dynamics in Solution

Part of the book series: Springer Theses ((Springer Theses))

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Abstract

The work presented herein focused on augmenting, benchmarking and applying a novel multiscale modelling strategy for simulating the structural dynamics of complex molecular systems in solution.

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References

  1. Chábera P, Liu Y, Prakash O, Thyrhaug E, El Nahhas A, Honarfar A, Essén S, Fredin LA, Harlang TCB, Kjær KS, Handrup K, Ericson F, Tatsuno H, Morgan K, Schnadt J, Häggström L, Ericsson T, Sobkowiak A, Lidin S, Huang P, Styring S, Uhlig J, Bendix J, Lomoth R, Sundström V, Persson P, Wärnmark K (2017) A low-spin Fe(III) complex with 100-ps ligand-to-metal charge transfer photoluminescence. Nature 543(7647):695–699

    Article  PubMed  Google Scholar 

  2. Liu L, Duchanois T, Etienne T, Monari A, Beley M, Assfeld X, Haacke S, Gros PC (2016) A new record excited state 3MLCT lifetime for metalorganic iron(II) complexes. Phys Chem Chem Phys 18:12550–12556

    Article  CAS  PubMed  Google Scholar 

  3. Harlang TCB, Liu Y, Gordivska O, Fredin LA, Ponseca CS, Huang P, Chábera P, Kjaer KS, Mateos H, Uhlig J, Lomoth R, Wallenberg R, Styring S, Persson P, Sundström V, Wärnmark K (2015) Iron sensitizer converts light to electrons with 92% yield. Nat Chem 7(11):883–889

    Article  CAS  PubMed  Google Scholar 

  4. Liu Y, Harlang T, Canton SE, Chábera P, Suarez-Alcantara K, Fleckhaus A, Vithanage DA, Goransson E, Corani A, Lomoth R, Sundström V, Warnmark K (2013) Towards longer-lived metal-to-ligand charge transfer states of iron(II) complexes: an N-heterocyclic carbene approach. Chem Commun 49(57):6412–6414

    Article  CAS  Google Scholar 

  5. El Nahhas A, Cannizzo A, Van Mourik F, Blanco-Rodríguez AM, Záliš S, Vlček A, Chergui M (2010) Ultrafast excited-state dynamics of [Re(L)(CO)3(bpy)]n complexes: involvement of the solvent. J Phys Chem A 114(22):6361–6369

    Article  PubMed  Google Scholar 

  6. Penfold TJ, Curchod BFE, Tavernelli I, Abela R, Rothlisberger U, Chergui M (2012) Simulations of x-ray absorption spectra: the effect of the solvent. Phys Chem Chem Phys 14:9444

    Article  CAS  PubMed  Google Scholar 

  7. Daku LML, Hauser A (2010) Ab initio molecular dynamics study of an aqueous solution of [Fe(bpy)\(_3\)](Cl)\(_2\) in the low-spin and in the high-spin states. J Phys Chem Lett 1:1830–1835

    Google Scholar 

  8. Moret M-E, Tavernelli I, Rothlisberger U (2009) Combined QM/MM and classical molecular dynamics study of [Ru(bpy)3]2+ in Water, 113:7737–7744

    Google Scholar 

  9. van der Veen RM, Cannizzo A, van Mourik F, Vlček Jr A, Chergui M (2011) Vibrational relaxation and intersystem crossing of binuclear metal complexes in solution. J Am Chem Soc 113:305

    Google Scholar 

  10. Chergui M (2015) Ultrafast photophysics of transition metal complexes. Acc Chem Res 48:801–808

    Article  CAS  PubMed  Google Scholar 

  11. Lemke HT, Kjær KS, Hartsock R, Van Driel TB, Chollet M, Glownia JM, Song S, Zhu D, Pace E, Matar SF, Nielsen MM, Benfatto M, Gaffney KJ, Collet E, Cammarata M (2017) Coherent structural trapping through wave packet dispersion during photoinduced spin state switching. Nat Commun 8(May):15342

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  12. Mai S, Marquetand P, González L (2015) A general method to describe intersystem crossing dynamics in trajectory surface hopping. Int J Quantum Chem 115:1215–1231

    Article  CAS  Google Scholar 

  13. Richter M, Marquetand P, González-Vázquez J, Sola I, González L (2011) SHARC: ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings. J Chem Theory Comput 7(5):1253–1258

    Article  CAS  PubMed  Google Scholar 

  14. Plasser F, Ruckenbauer M, Mai S, Oppel M, Marquetand P, González L (2016) Efficient and flexible computation of many-electron wave function overlaps. J Chem Theor Comput 12(3):1207–1219

    Article  CAS  Google Scholar 

  15. Hammes-Schiffer S, Tully JC (1994) Proton transfer in solution: molecular dynamics with quantum transitions. J Chem Phys 101(6):4657

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Science Institute of the University of Iceland, Reykjavík, Iceland

    Dr. Gianluca Levi

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  1. Dr. Gianluca Levi
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Correspondence to Gianluca Levi .

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Levi, G. (2019). Summarizing Results and Outlook. In: Photoinduced Molecular Dynamics in Solution. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-030-28611-8_14

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