Josene Toldo

@fernando_12nat @LatinXChem @CinvestavFisApl Thanks for your answer! That is nice! Is your code already available somewhere?

@jotoldo @LatinXChem @CinvestavFisApl which makes it easy for Orca6 to calculate the Bindz values. With these values and the distance at which the Bindz was calculated, a numerical integration method is applied to obtain the local current in each ring!

Hi @LatinXChem, I'm Fernando Martinez-Villarino, doctoral student in @CinvestavFisApl. In this work presents a preliminary part of my doctoral thesis, in which I'm developing a code capable of reading molecular coordinate files, identifying molecular rings...

@LokhandeRugwed @LatinXChem @GroupQuintana @UFChemistry Thanks, that will be great!

@jotoldo @LatinXChem @GroupQuintana @UFChemistry Hi! Thanks for the question. The method can certainly work for double excitations but so far we haven’t tested it on excited states.

Hi, @LatinXChem Presenting my work "Exact Second Order Flexible Ansatz for N-body Perturbation Theory (FANPT)​" at #LatinXChem24 #Comp105 #LatinXChemComp @GroupQuintana @UFChemistry

Honored to share that I’m now Assistant Professor at @UnivLyon1 @LcEnsl ! I’m incredibly glad for this opportunity and grateful to everyone who helped make this happen. Excited for this new chapter!

@MesiasOrozco @LatinXChem Thanks for your answer. I will certainly check the paper.

@annychemy @LatinXChem Hi Anaid, thanks for your work. You mentioned that CT can be accurately computed with your method. I did not get whta your reference values for affirming that.

🤗Excited to present: The dipole moment and charge transfer in the Hydrogen Bond, at @LatinXChem #LatinXChem24 #LatinXChemComp #Comp143 We use measurable dipole moments to accurately quantify charge transfer, providing a detailed assessment of its impact on the interaction energy

@neuman_nicolas @LatinXChem @gqoa_Intec @intec_ok Hi Nicolas, congrats on your work. Are the energies and spectra computed at the CASSCF level? Or did you applied PT2 corrections on the top?

Hi @LatinXChem, presenting my work ‘Computational Studies on Corroles and Metallocorroles’ at #LatinXChem24 #LatinXChemComp #Comp002 @gqoa_Intec @intec_ok

@AtreyeeMaj62799 @LatinXChem Congratulations for your work, Atreyee. If I understood correctly, ADC(2) is your reference method. Do you have molecules with carbonyl group in your dataset?

Hi @LatinXChem, presenting my work ‘Resilience of Hund's rule in the chemical space of small organic molecules’ at #LatinXChem24 #LatinXChemComp #Comp062 #DFT #ChemicalSpace

@Vivianarv02 @LatinXChem @ctcgunab Hello Viviana, very nice work! Did you take a look ( or intend to do so) in the triplet states of your systems?

Hi @LatinXChem, presenting my work "Aromaticity in the Series E(BeH)x+ (E = B, C and N, n = 5or 6, x=1 or 2):A Different View of the Magnetic Ring Current " #LatinXChem24 #LatinXChemComp #Comp107 @ctcgunab

@dumers97 @LatinXChem @ctcgunab Hello Dumer, nice work! Could you comment on the questions raised about the electrostatic interaction and IQA methods?

Hi @LatinXChem, presenting my work ‘Exploring Aromatic Rings with Planar Tetracoordinate Group 13-15 Atoms’ at #LatinXChem24 #Comp052 #LatinXChemComp @ctcgunab

@alex16rod @LatinXChem Hello Alexis, it was not clear to me your conclusions regarding the anti-kasha emission of these molecules.

@krisztina_zs42 @LatinXChem @GroupQuintana @UFChemistry Congratulations for your work and for your poster!

Hi @LatinXChem, I am presenting my work "Breaking particle-number symmetry in Coupled-Cluster wavefunctions". #LatinXChem24 #LatinXChemComp #Comp195 @GroupQuintana @UFChemistry

@MesiasOrozco @LatinXChem Hi Mesías, very nice work! Does the different indices agree with each other, in general? How much in general (in %) is the contribution of the core electrons to aromaticity (in terms of magnetic indices)?

I am happy to be part of 2024 @LatinXChem as a judge in the #LatinXChemComp category. For more info, please follow @LatinXChem. Don't forget to register and send your abstract. See you all here on X on Oct 14-15. #LatinXChem #compchem

After hopping, velocity must be rescaled. How do we do that if NAC vectors aren't available? @jotoldo, @rafaelcpii93, @max_jr, @SaikatM1986, and I explain that in this new JCTC. #comchem doi.org/10.1021/acs.jc…

📢📢📢We are hiring: we are looking for a postdoctoral researcher to work in the field of computational/theoretical photochemistry (1 year + 1 extra year upon mutual agreement). DM for details. Please retweet! Thanks #compchem #postdocposition

@EmanuelContC @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Thanks for your answer, Emanuel.

@jotoldo @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Thank you so much. Yes, totally these polyenic systems usually exhibit those doubly-excited states as S1 and as you said TDDFT is not capable of describe them, we've also tried to see them through Quadratic response-TDDFT, but unfortunately we haven't succeeded at it.

Hi @LatinXChem, I'm Emanuel Contreras Cuevas, an undergraduate student from CCIQS UAEM-UNAM and this is my work on the field of #LatinXChemComp , feel free to ask. #Comp094 @digital_rsc @PCCP @ChemRxiv @LufacIDT #LatinXChem23

@LightEmrys @LatinXChem Thanks for your answer, Hassiel. So, you do a sort of exploratory dynamics considering fewer trajectories to be able to build the SVD method and after you run your actual dynamics, is it correct?

@jotoldo @LatinXChem Thank you for your opinion and your questions. The NACRs are collected from the previous dynamics without freezing, at the time of the effective hops. From there, a representative base is obtained using the single value decomposition (SVD) method,which are the directions that

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

@leticia_a_gomes @LatinXChem @nodecrashers @StevenLopez_neu Thanks for your answers, Leticia.

@jotoldo @LatinXChem @nodecrashers @StevenLopez_neu (3/3) The active space remained stable until photodenitrogenation occurred. After the C-N bond was completely broken, some trajectories ended with convergence failures, but the reaction already was finished.

Hi @LatinXChem! I am excited to share my current work with @nodecrashers and @StevenLopez_neu, Uncovering the mechanism of photodenitrogenation reactions with NAMD simulations. #LatinXChem23 #LatinXChemComp #Comp047