Victor Manuel Freixas Lemus

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

Just published on @JCIM_JCTC as Editor's choice! Discover how TDDFT and CASPT2 can join forces to obtain fast and accurate transient absorption spectra. pubs.acs.org/doi/full/10.10…

Stabilization of Charge-Transfer Excited States in Biological Systems: A Computational Focus on the Special Pair in Photosystem II Reaction Centers | The Journal of Physical Chemistry Letters pubs.acs.org/doi/full/10.10…

Researchers present a method to constrain any collective nuclear motions of interest during molecular dynamics simulations. They show its application to constraint directions of nonadiabatic couplings during nonadiabatic excited state molecular dynamics. go.acs.org/5qP

Hey @LatinXChem! I present to you my poster for #LatinXChem22. Even though organic solar cells are awesome and could significantly contribute to environmental remediation, many haven't even heard about them. So let's change that :) #LXChemComp #Comp185 #LatinXChem #UNAL

@ORTIZCARMENCER @LatinXChem In my opinion the most interesting optical property of this system is its circular dichroism since there are two possible isomers with opposite chirality. We are currently working toward the calculation of several spectroscopic signals, including circular dichroism :)

@ORTIZCARMENCER @LatinXChem According to the experimental fluorescence measured by Itami’s group, the Infinitene molecule is a weak green light emitter.

Hi @LatinXChem! I’m happy to share our research on the Infinitene molecule. We used the NEXMD software package to simulate the non-adiabatic excited state molecular dynamics taking place after photoexcitation and explore the relaxation pathways. #LatinXChem22 #LXChemPhys #Phys78

@FOrtizChi @LatinXChem This molecule was first synthetized by Itami’s group. You can find the details about the synthesis yield and isomers in their original work pubs.acs.org/doi/10.1021/ja….

@FOrtizChi @LatinXChem Hi @FOrtizChi! The structure shown in the animation is in the minimum energy configuration for the ground state, but the absorption spectra was calculated at room temperature taking snapshots from a Langevin dynamics. This simulation does not consider any other isomer :)

Hi @LatinXChem, my name is Hassiel. I'm doing my doctorate at the National University of Quilmes (UNQ), and this is my work ‘Photoinduced dynamics with constrained vibrational motion: FrozeNM algorithm’, #LatinXChem22 #LXChemComp #Comp078

This animation shows the intriguing ‘figure eight’ topology.

Computational insights of Infinitene's non-adiabatic excited state dynamics performed with NEXMD software package reveals vibronic energy transfer pathways. @sfalberti go.acs.org/2oy

@KP11099215 @QuantaMagazine Colors seems to follow the generalization from reals to octonions :)

@QuantaMagazine Is there any reason for the colour coding of the octinion units? Are the red ones (e2,e4) and pink ones (e3,e5,e6,e7) related somehow?

“Octonions are to physics what the Sirens were to Ulysses.” — particle physicist Pierre Raymond quantamagazine.org/the-octonion-m…

Vibronic relaxation of perylene diimide is analyzed using non-adiabatic excited-state molecular dynamics simulations. The photoexcited electronic wavefunction periodically swaps between localizations on two sides dictated by two normal modes. @sfalberti go.acs.org/iR