Gerard Comas

🕺🏽 "AQUESTA NIT AL LUZ DE GAS" 🥳 Joan Laporta, desfermat després de conèixer els resultats del sondeig de TV3 #EleccionsFCB3Cat ▶️ 3cat.cat/3cat/directes/…

La setmana passada ens va arbitrar Martínez Munuera, aquesta Soto Grado, i la que ve Francisco Franco.

El verano que fue una pesadilla Si me acuerdo me duele todavía

Our last work is online in @InorgChem. We rationalize the spin-crossover properties of substituted Fe (II) complexes @pesalse pubs.acs.org/doi/10.1021/ac…

Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes | Inorganic Chemistry pubs.acs.org/doi/10.1021/ac… Comas-Vilà and Salvador @InorgChem #iron #SCO #DFT #EFOs #effAOs #EDGs

One of the final projects from my thesis is out! We introduce the Effective Oxidation State Analysis for Solids. @pesalse @JCIM_JCTC @LCT_UMR7616 pubs.acs.org/doi/10.1021/ac…

Attending the defense of the PhD thesis by Gerard Comas (@gerardcomas7) supervised by @pesalse @udgdoctorat @UdGRecerca @gentudg @TCBioSys

We have a new doctor at the IQCC! We are really proud of @gerardcomas7 for completing a PhD under supervision of @pesalse. We wish him all the best in his professional future. @udgdoctorat @UdGRecerca @gentudg @TCBioSys

PhD defense Gerard Comas under supervision of @pesalse Place: Aula Magna of the @UdGCiencies (@univgirona) Date: June 10, 2025 Time: 10:30 am Jury: @miquelsola D. Munz and M. Alonso @udgdoctorat @UdGRecerca @gentudg @TCBioSys udg.edu/ca/instituts/q…

🥹🧡 #RolandGarros

Quin plaer.

By linking electronic structure to inductive and resonance effects, a new framework can help quantify inductive and resonance effects exerted by substituents in aromatic systems, letting chemists more accurately predict Hammett parameters. chemistryworld.com/news/bridging-…

I'm really happy to see our progress in capturing the electronic substituent effect using effective atomic orbitals published in @PCCP. @pesalse pubs.rsc.org/en/Content/Art…

La maquinaria lleva varias semanas en marcha y tritura todo lo que se pone en su camino. A ver quién es el valiente que imparte justicia sabiendo que puede ser el próximo... #StopAcosoArbitralYa @RFEF @CTARFEF @LaLiga @deportegob

In our latest work @J_A_C_S, we have developed the closest structural mimic of the OEC of PS-II. Huge thanks to Tim for the incredible collaboration and to the students @Guptasikha30, @Pragya14237284, and @baghendra_singh for their outstanding execution! pubs.acs.org/doi/10.1021/ja…

@mgimferrer Has envellit de cop 😬

Moltes gràcies!! Que canviat estic... i en només un any de postdoc, porto camisa i tot!🤣

@jgrebol10 El primer de molts! 🥳

My first article is out now! Exploring the use of Hilbert-space schemes for the calculation of electronic aromaticity indicators, so new systems can be studied. Also, we introduce our own Python code to compute them, with highly efficient algorithms. Check it out!

@if_leach Thanks!! More to come soon!

Really cool work on finding chemical concepts in quantum mechanics wavefunctions within the Effective Oxidation State framework. Great read! 🤗

I am thrilled to share that our work on Quantification of the Donor‐Acceptor Character of Ligands has been published @pesalse …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cp…

@mgimferrer @JChemPhys @pesalse 🥳🥳

Chemical bonding characterization using APOST-3D: Official release of the code in @JChemPhys, and runs in parallel!🥳🥳 Special thanks to @pesalse for the opportunity, and all researchers involved in making it evolve. Soon more to come! pubs.aip.org/aip/jcp/articl…