Royle Pérez Castillo

Congratulations to @royleperezc from @UNQoficial on winning an honorable mention in the #LatinXChemComp category.🏆We congratulate Royle on this remarkable achievement.

@icorraluam @LatinXChem ...the different contributions (GSB, SE, ESA) of the transient absorption. By controlling the pump and probe polarizations we can also calculate how the changes in the electric dipole orientations corresponding to the different excitations impact the TA-PP signal.

@icorraluam @LatinXChem These TA-PP allow to connect the non-adiabatic molecular dynamic simulations to available experiments. For this system in particular, the TA-PP signals allow to track the time evolution of the electronic wave function along the non-radiative relaxation by probing...

Hi @LatinXChem, presenting our work “Transient-absorption spectroscopy of dendrimers via nonadiabatic excited-state dynamics simulations” at #LatinXChem24 #LatinXChemComp #Comp089

@CisnerosRes @LatinXChem Hi @CisnerosRes! Thank you very much. We consider 400 initial structures sampled from a GS dynamics with Langevin thermostat at 300 K. A clustering analysis was not required for this system because there aren't notable differences between the structures.

@jotoldo @LatinXChem Hi! Thanks very much! Electronic structure is performed on-the-fly at the CIS level of theory and using the semiempirical Hamiltonian AM1. On the other hand, the theoretical excited state lifetime was 437 fs and the experimental, 830 fs.

@royleperezc @LatinXChem Nice work, Royle. What was the electronic structure method of your simulations? What is the theoretical and experimental excited state lifetime?

Hi @LatinXChem! I'm a PhD student at the National University of Quilmes, Argentina. I'm happy to share our work “Transient-Absorption Pump-Probe Signals in Dendrimers: Nonadiabatic Excited-State Molecular Dynamics” at #LatinXChem23 #LatinXChemComp #Comp182

@icorraluam Experimentally, fluorescence exists but we don’t calculate it because we are limited to the non-radiative relaxation mechanism that occurs on smaller time scales.

@royleperezc Nice work and nice poster! I have several questions: how do your results compare with experimental data? How long does it take to this system to decay to the S0? What do you mean with S1-50, S6-50? in Figure 1? Does this system present fluorescence?

@icorraluam With S1-50 we show the simulated absorption spectrum of the first fifty excited states of the dendrimer. We use the first five excited states in our calculations, so S6-50 is the absorption spectrum due to the rest of them.

@icorraluam However, you can see for more information the following reference: Dayujia Huo, Minjie Li, Zujin Zhao, Xian Wang, Andong Xia, Ping Lu, and Yan Wan. The Journal of Physical Chemistry Letters 2021 12 (32), 7717-7725 DOI: 10.1021/acs.jpclett.1c02182

@icorraluam And the three contributions to the total integral signal: GSB, SE, and ESA, are in reasonable agreement with experiments. These are some elements to compare our results with the experimental data.

@icorraluam Hi! Thank you very much for your questions. The simulated absorption spectrum of the dendrimer corresponds with experimental results. Besides, the overall internal conversion process, calculated by fitting the increase of S1 population, results in a qualitatively good lifetime.

Hi @LatinXChem, my name is Hassiel. I'm doing my doctorate at the National University of Quilmes (UNQ), and this is my work ‘Vibrational Funnels for Energy Transfer in Organic Chromophores’, #LatinXChem23 #LXChemComp #Comp070