Tomás Rojas

I am excited to present our aluminum-based battery research, a work in progress, at #LatinXChem24! We’re optimizing carbon nanoscrolls for AlCl₄ migration. Posting on behalf of @Leandro_RuizH , the student involved in this project! #LatinXChemComp #Comp068 @LatinXChem

@tef_gs @Leandro_RuizH @LatinXChem @cicima_ucr Thank you Estefania. It's one graphene sheet (about three unit cell wide) rolled around to form a scroll using Archimedes spiral eqn. You are correct about Fig 4, it is related to the scroll's deformation to adsorb the molecule. Working on connecting the positions using NEB.

@tomas0821 @Leandro_RuizH @LatinXChem @cicima_ucr Hello Tomas, nice work. How many graphene layers are there in the nanoscroll? If I understand figure 4 correctly, position A has the strongest interaction energy?

I am excited to present our aluminum-based battery research, a work in progress, at #LatinXChem24! We’re optimizing carbon nanoscrolls for AlCl₄ migration. Posting on behalf of @Leandro_RuizH , the student involved in this project! #LatinXChemComp #Comp068 @LatinXChem

@ANC_CR le invita a la conferencia: 
"Desarrollo de materiales para la conversión eficiente de la energía solar"
Impartida por la Dra. Mónica Morales-Masis
   Fecha: 23 de octubre, 2024.
Hora: 10:00 A.M. hora 🇨🇷 
us06web.zoom.us/j/88137219412 ID: 881 3721 9412

Save the date! Join us for #LatinXChem24 X conference on October 14th and 15th, 2024. Spread the word to participate in one of the largest online conferences in the world. You have until September 15th for registering your poster. Registration form: forms.gle/wFGKqvLQu8CL3D…

@flokno_phys Excellent work!

I am happy to announce that the Temperature Dependent Effective Potentials (TDEP) code is officially released and published in JOSS! 🎉 TDEP is a code for advanced phonon simulations in materials with a focus on anharmonic properties. More details below: joss.theoj.org/papers/10.2110…

Very happy to announce our software VIAMD for Visual Interactive Analysis of #moleculardynamics in @JCIM_JCTC. pubs.acs.org/doi/10.1021/ac… #compchem. VIAMD is available on @github github.com/scanberg/viamd

If you also want to do DFT calculations under constant electrode potential, our code is available for free: sites.utexas.edu/yuanyue-liu/co…

27/11/23 es la fecha límite para enviar los resúmenes de participaciones orales/en afiche. #sciman23 sites.google.com/view/sciman-uc…

Great opportunity!

🚨Just published in @ChemicalScience🚨: "Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects. doi.org/10.1039/D3SC02… Amazing #compchem work by @Thomas__Ple introducing the hybrid physically-driven #machinelearning FENNIX model. Exhibiting accurate gas-phase energy predictions, FENNIX is reactive, transferable to the condensed phase and able to produce stable Molecular Dynamics simulations including nuclear quantum effects. Funded @ERC_Research (project EMC2), supercomputer time @Genci_fr. @TINKERtoolsMD @LCT_UMR7616

#compchem Good read: Ab initio electronic structure calculations based on numerical atomic orbitals: Basic formalisms and recent progresses doi.org/10.1002/wcms.1…

Now a group from @CSIR_NPL challenges the claim of superconductivity in LK-99. They found no evidence of superconductivity in their sample and included first principle calculations. Read more here: [arxiv.org/abs/2308.03544] #physics #superconductivity #LK99

#compchem Good read: Quantum ESPRESSO: One Further Step toward the Exascale doi.org/10.1021/acs.jc…

Room-temperature superconductivity in LK-99 explained by ultra-flat bands from Cu-O1 hybridization, according to a new paper on arXiv. #physics #superconductivity #LK99 arxiv.org/abs/2308.03218

The superconductor saga continues... cnet.com/tech/computing…

Exciting news! Our paper, 'Characterization of just one atom using synchrotron X-rays,' was selected as @nature's June 2023 cover. Congrats to my co-authors for their groundbreaking work! Check it out: nature.com/articles/s4158…