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ESR 3: Martha Yaghoubi Jouybari
Quantum Dynamics of decay processes in photoexcited nucleobases and small oligomers: Towards the stimulation of time resolved sprectra
Host: Dr. Fabrizio Santoro

B1:  Institute for Chemistry of OrganoMetellic Compounds

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The aim of this PhD project is the study of photoinduced processes in DNA nucleobases and small oligomers by means of a full quantum dynamical (QD) description of the decay mechanisms after photoexcitation. DFT/TD-DFT and post-HF methods will be used to characterize the potential energy surfaces whereas different methodologies like Multi-Configurational Time-Dependent Hartree (MCTDH) and Mixed Quantum Classical models will be exploited to simulate the nonadiabatic transitions and how they are affected by the environment.  After studying the photodecay of the single nucleobases in different environments and for different excitation wavelengths we will focus on collective decay processes in small oligomers.  We plan to study the interplay between charge-tranfer, exciton localization and excimer formation in Adenine staked oligomers and the proton coupled electron transfer in Cytosine-Guanine base-pair in different solvents. We also aim to obtain an explicit QD simulation of the outcome of pump-probe experiments so to establish a direct bridge between the picture of the decay process arising from experiments and calculations.
2010-2014  Bachelor of science in solid state physics from Iran University of Science and Technology.
2014-2017  Master of science in solid state physics from Iran University of Science and Technology.
The subject of my master thesis was photothermal therapy in cancer treatment by Co doped MoS2 (Co-MoS2 ). In this study density functional perturbation theory (DFPT) was used to show that Co-MoS2  has good absorption properties in the infrared region, thus being a potential photothermal agent.  Moreover, Co-MoS2  was found to be ferromagnetic, therefore it could be used as active targeting agent as well.
She participated in the 17th International Conference on Chiroptical Spectroscopy – CD2019-Pisa from 23th June up to 27th June
She will participate in CFF 2019 - Chemistry for the Future International Conference 3rd July up to 5th July  2019
  1. Piotr Kabaciński (ESR1), Marco Romanelli,  Eveliina Ponkkonen (ESR11), Vishal Kumar Jaiswal (ESR2) , Thomas Carell, Marco Garavelli, Giulio Cerullo, Irene Conti (2021) Unified Description of Ultrafast Excited State Decay Processes in Epigenetic Deoxycytidine Derivatives. The Journal of PhysicalChemistry Letters
  2. Rocío Borrego-Varillas, Artur Nenov, Piotr Kabaciński (ESR1), Irene Conti, Lucia Ganzer, Aurelio Oriana, Vishal Kumar Jaiswal (ESR2), Ines Delfino, Oliver Weingart, Cristian Manzoni, Ivan Rivalta, Marco Garavelli, Giulio Cerullo (2021) Tracking excited state decay mechanisms of pyrimidine nucleosides in real time. Nature communications
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This project has received funding from the European Union’s Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie grant agreement No 765266.
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    • Partner Organisations
  • People
    • ESRs
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  • Training
    • Approach
    • Events >
      • Introduction Week
      • 1st LightDyNAmics Week
      • Technology Training Camp
      • 2nd LightDyNAmics week
      • Workshop: Software Solutions for Drug Discovery
      • Final LightDyNAmics training week
  • News