Jonas Weiser

I am delighted to share with you the fruitful conclusion to the project I presented for last year's LatinXChem 😌 (1/4) @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT #LatinXChem23 #LatinXChemComp #Comp153 #CompChem #Biradical #TDDFT #MolecularDynamics

If you want to know more about this peculiar system and its excited states, we are currently preparing for publication, so stay tuned! 👀 (2/2)

Thank you to the all people who showed interest in my work and to all the others who attended and organized this year's @LatinXChem event - it was, as always, a pleasure! 😊😌✨️ #LatinXChem23 (1/2)

@icorraluam Adding the vibrational contribution to the broken symmetry approach unfortunately still yields comparatively poor results since the important reshift that arises from the Spin-Flip treatment is missing (2/2)

@icorraluam Hi Ines, sorry for the late reply! We did not apply any shifts to the computed spectra, the observed shifts arise purely from the methods used in the computational protocol (1/2)

I am delighted to share with you the fruitful conclusion to the project I presented for last year's LatinXChem 😌 (1/4) @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT #LatinXChem23 #LatinXChemComp #Comp153 #CompChem #Biradical #TDDFT #MolecularDynamics

@BoadoCercis @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Hi Cercis, we used CAM-B3LYP for all TD-DFT calculations, I did not put it on the poster, that's my bad :) We unfortunately did not (yet) explore the potential for conical intersections, we are only just now beginning to understand the excited states of the system

@jonasweiser_ @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Hi Jonas, very interesting work, I did not understand which functional did you use inside the TDDFT scheme, and can you have conical intersections?

@GustavMondragon @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT you observe a redshift in the singlet manifold, with the band previously at around 400 nm shifted to around 550 nm and an additional band “pushed out” of the manifold to around 400 nm which leads to better agreement with the experimental result (3/3)

@GustavMondragon @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT and variations thereof but very quickly ran into the same problem of computational feasibility. Luckily, Spin-Flip TD-DFT retains some amount of non-dynamical correlation by design, even in a DFT framework, which is why compared to the standard broken symmetry approach, (2/3)

And 3) Simulating vibrational motion via quantum sampling If you'd like to know more about these particular approaches, or if you have any other questions, don't hesitate to ask! (4/4)

1) Increasing electronic flexibility by enabling access to more single-excitation configurations through a Spin-Flip TD-DFT approach 2) Including a solvent environment and ensuring correct description of long-range interaction (3/4)

Just accepted in @J_A_C_S: Maximilian Dietz's (@maxxdietz) latest work on structure and electronics of CAAC-stabilized diboron-doped acenes! #chemtwitter #boron #maingroup doi.org/10.1021/jacs.3…

@rubivf @LatinXChem since that program suite is, generally speaking, more robust. Concerning the family of Truhlar functionals: I have not tried them yet, but it is on my to do list (especially because of their performance for CT states) :) (2/2)

@rubivf @LatinXChem Hi Rubicelia, thanks for your questions! I'm mainly using Orca for the TD-DFT calculations due to the efficient SHARK integral engine of its most recent 5th version, though preliminary geometry optmizations have been done in Gaussian 16 (1/2)

'Excited' to present part of my work on the Excited States of Carbene-Stabilized Diboraacenes to the @LatinXChem community, it has been an adventure!🤠 Feel free to like, retweet, share and most importantly, discuss!😁 #LatinXChem22 #LXChemComp #Comp091 #DFT #boron #ExcitedStates

Hi @LatinXChem, I am Felipe Fantuzzi 🇧🇷, an Assistant Professor (or Lecturer in Chemistry using 🇬🇧 titles) at @UniKent. Today I will introduce you to some of the great students/researchers that I have the privilege of mentoring and their #LatinXChem22 posters! Follow the 🧵!

Hi @LatinXChem, I am excited to share my work ‘Mechanistic insights into the collision-induced structural transition of graphene nanoflakes into carbon nanotubes’ with you! #LatinXChem22 #LXChemComp #Comp102

Hi @LatinXChem, I'm Jhoan and this is my work “X-Ray & UV Photoinduced Fragmentation of Prebiotic Molecules in Interstellar Clouds: Ethanolamine”. For more information, just follow the thread! [1/10]#LatinXChem22 #LXChemPhys #Phys37 #Astrochemistry #GasPhase #Synchrotron

Hi @LatinXChem, this is my work 'A Theoretical Investigation Of Astrophysically Relevant MgCnH Magnesium-Bearing Carbon Chains And Related Isomers' #LatinXChem22 #LXChemComp #Comp006

@LatinXChem, how about a noble chemical bond? In this work we looked for strong bonds between helium and main-group elements in metastable dications. (1/2) #LatinXChem22 #LXChemComp #Comp065 #compchem