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…

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

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

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

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

🚨Just published in Chemical Science🚨: "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 Plé introducing the hybrid

Great opportunity!

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…

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

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…

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…

ANC Costa Rica 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