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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. Martha Yaghoubi Jouybari (ESR3), Yanli Liu, Roberto Improta, Fabrizio Santoro (2020) Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study. Journal of Chemical Theory and Computation
  2. Martha Yaghoubi Jouybari (ESR3), Yanli Liu, Roberto Improta, Fabrizio Santoro (2020) Quantum dynamics of the ππ*/nπ* decay of the epigenetic nucleobase 1,5-dimethyl-cytosine in the gas phase. Nature communications
  3. Flavia Aleotti, Daniel Aranda, Martha Yaghoubi Jouybari (ESR3), Marco Garavelli, Artur Nenov, Fabrizio Santoro (2021) Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene. The Journal of Chemical Physics
  4. James A. Green, Martha Yaghoubi Jouybari (ESR3), Daniel Aranda, Roberto Improta, Fabrizio Santoro (2021) Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases. Molecules
  5. James A. Green, Martha Yaghoubi Jouybari (ESR3), Haritha Asha (ESR4), Fabrizio Santoro, Roberto Improta (2021) Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine–Cytosine Pair. Journal of Chemical Theory and Computation
  6. Martha Yaghoubi Jouybari (ESR3), James A. Green, Roberto Improta, Fabrizio Santoro (2021) The Ultrafast Quantum Dynamics of Photoexcited Adenine–Thymine Basepair Investigated with a Fragment-based Diabatization and a Linear Vibronic Coupling Model. The Journal of Physical Chemistry A
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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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