Hassiel

[Hassiel @LightEmrys]

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

[Royle Pérez Castillo @royleperezc]

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

[Hassiel @LightEmrys]

@jotoldo @LatinXChem And thanks again for your questions. I really liked this work (without a doubt I have to improve a lot in making the posters, I can't really show how attractive the topic is), and having had the possibility of "defending" it has been very pleasant for me.

[Hassiel @LightEmrys]

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

[Hassiel @LightEmrys]

@jotoldo @LatinXChem of time possible. Until now, in the systems that we have studied to validate the freezing algorithm for both normal modes and NACRs, we have always run more than 300 trajectories for each case (without freezing or freezing the different sets of NACRs or modes)

[Hassiel @LightEmrys]

@BoadoCercis @LatinXChem good results for the absorption spectra of the molecules we study.

[Hassiel @LightEmrys]

@BoadoCercis @LatinXChem Hi, thank you very much for the question. We use AM1 because, like all semiempirical methods, it is fast and allows studying large systems, but also because it is a semiempirical method that describes structural deformations well and it has been proven that with CIS it gives

[Hassiel @LightEmrys]

@jotoldo @LatinXChem sorry, I meant AM1 instead of AIMC

[Hassiel @LightEmrys]

@jotoldo @LatinXChem that we freeze later. Regarding AIMC, so far we have found our results reliable. Maybe you would like a more detailed answer on a particular aspect, I would love to help with that if so.

[Royle Pérez Castillo @royleperezc]

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

[Hassiel @LightEmrys]

@danisenabre Eres mala persona, no hay otra explicación

[Hassiel @LightEmrys]

@brandoncpresley @LatinXChem Thanks a lot!

[Hassiel @LightEmrys]

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

[Hassiel @LightEmrys]

@anunesalves @LatinXChem It can also be implemented in packages that use the Leap Frog algorithm. We thought that we could rigorously implement it in any Molecular Dynamics package.

[Hassiel @LightEmrys]

@anunesalves @LatinXChem Hello @anunesalves, thanks for your question! Right now we don't have another specific package in mind to implement FROZENM, but it can be applied in any package that uses the Verlet algorithm.

[Victor Manuel Freixas Lemus @vmfreixas]

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