@asoledaura

Computational chemist - Ramón y Cajal Researcher at @QCG_URV & Associate Researcher at @ICIQchem / compchem • catalysis • polyoxometalates • MOFs

 Tarragona, Spain
rb.gy/1jr3y0
Joined March 2014
  • Tweets252
  • Following451
  • Followers380
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Happy to share EASIQ-Marcus, a code that automates Marcus-theory calculations for SET and EnT processes with Gaussian. Check it out 👇👇👇 Paper: onlinelibrary.wiley.com/doi/… Code: github.com/maserasgroup-repo… @ICIQchem @QCG_URV #compchem #marcustheory

EASIQ‐Marcus: An Automated Workflow for Applying Marcus Theory to Computational Chemistry Output...

Single electron transfer is a fundamental step in many chemically relevant transformations that remains understudied by calculation. EASIQ-Marcus, a Python-based code that transforms the output of...

onlinelibrary.wiley.com
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Our recent work on #SURFXsim has been featured as an Inside Cover Artwork in JCTC! 😊 ➡️ Read the paper (open access) here: lnkd.in/dtq-ChMJ #compchem #MolecularDynamics #EnhancedSampling #Metadynamics #spin #quantumchemistry
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In @FrancescPenas 's PhD work, now accepted in @digital_rsc , we combine DFT calculations and molecular descriptors to identify the key parameters controlling FLP reactivity and derive data-driven design rules for faster screening. #CompChem #DFT #DigitalDiscovery #FLPs #QSAR
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pubs.rsc.org/dd/article/doi/…

Structure–activity relationships in H2 splitting by frustrated Lewis pairs: data-driven design rules

Frustrated Lewis Pairs (FLPs) have drawn considerable attention for their ability to activate small molecules such as H2, making them promising for applica

pubs.rsc.org
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@quimicaURV @QCG_URV @ICIQchem
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#SURFXsim is now published in #JCTC @JCIM_JCTC @jctc_papers SURFXsim is an open-source code that brings spin-forbidden free-energy simulations to #ASEand #PLUMED using a mixed Hamiltonian and a new spin-gap CV. Happy sampling! 🚀 pubs.acs.org/jctcce/article/… #MolecularDynamics #MD

SURFXsim: Free-Energy Simulations of Spin-Forbidden Events with a Spin-Gap Collective Variable

Abstract. Spin-forbidden processes are central to catalysis, photochemistry, and transition-metal reactivity, yet their simulation remains challenging beca

pubs.acs.org
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Huge thanks to Ajmal for driving #SURFXsim, and to @Carles_Bo and Bernd for their contribution. Special thanks to the #JuniorLeader programme (@BecarisFLC @BecariosFLC ), whose seed funding launched this project, and to the @AgEInves ,@ICIQchem ,@quimicaURV, @QCG_URV for support
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This guy received the proofs of the first paper from his PhD today! 🎉 A great milestone in the development of #SURFXsim. Very well done, Ajmal! Lots more cool science to come👏 #ProudPI #compchem
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Thrilled that my first PID project as sole PI has been provisionally selected for funding by the @AgEInves ! 🎉 Thank you very much for this opportunity. Looking forward to keep working with my amazing team and to sharing our progress over the coming years! #PID2025
Agencia Estatal de Investigación@AgEInvesJul 16
Publicada Propuesta de Resolución Provisional de la convocatoria Proyectos Generación de Conocimiento #PID2025 para impulsar la #investigación, generación de #conocimiento y búsqueda de soluciones a los grandes desafíos de la sociedad. 🔗aei.gob.es/noticias/convocat…
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Playing here today :-)
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Albert Solé-Daura retweeted
Quantum Chemistry Group URV@QCG_URVMar 3
Last Friday we celebrated our traditional Quantum Chemistry Group Calçotada! It was a wonderful day full of great food and laughter, bringing together current members, colleagues, alumni, and other staff from the department. Thank you to everyone who joined!
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Our latest work on #POMs encapsulated in porous catalytic materials is now out in @ChemCatChem ! Insights into confinement effects on CO2 reduction vs. H2 evolution selectivity via POM···proton-donor pairing. @QCG_URV
MOF Papers@MOF_papersFeb 28
Confinement Effects on the RhIIICp* / Polyoxometalate System in Photochemical CO2 Reduction Reactions: Porous Organic Polymer Versus Metal–Organic Framework chemistry-europe.onlinelibra…

Confinement Effects on the RhIIICp* / Polyoxometalate System in Photochemical CO2 Reduction...

Confining of the same catalytic polyoxometalate (POM) – pentamethylcyclopentadienyl rhodium (RhIIICp*) system in either MOF or POP causes a change in POM's role from electron reservoir to proton...

chemistry-europe.onlinelibrary.wiley.com
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First paper of 2026 on #MOF chemistry: Boosting the photocatalytic CO2 reduction activity of MOF-545 via linker chlorination; now out in @DaltonTrans ! @QCG_URV @quimicaURV @ICIQchem pubs.rsc.org/en/Content/Arti… #Photocatalysis #CO2Reduction

Tailoring porphyrinic MOF-545 performances for CO2 photocatalytic reduction through linker chlori...

The development of technologies for CO2 sequestration and its conversion into value-added chemicals has received considerable and growing attention. Howeve

pubs.rsc.org
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It’s tiiiiiiimeeeeee! (Mariah Carey voice 🎶) Today we’re celebrating our traditional Christmas lunch to wrap up the year and toast to science! Merry Christmas from all of us! 🎅🎄🧪
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Thrilled to share our new paper in @J_A_C_S on the fascinating world of super-reduced #POMs! Amazing work from all our collaborators! 🙌 From the computational team, a special shout-out to @JordiPuiggali, a super-talented student from @QCG_URV ! 👏👏👏 pubs.acs.org/doi/10.1021/jac…

Super-reduction of Polyoxometalates: Unlocking the Oxidation State of Metalate Centers down to (III)

Abstract. Predicting the number of electrons that polyoxometalates (POMs) can store, and whether these electrons are localized or delocalized, is a fundame

pubs.acs.org
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Congratulations to @jialexie3 on a successful PhD defense! It was an honor to serve on the committee at @ICIQchem, exchange ideas with outstanding colleagues, and take part in such stimulating discussions. Thanks @Perez_Temprano and @MaserasGroup for the invitation!
ICIQ@ICIQchem30 Oct 2025
#ICIQPhD 🎓恭喜, Dr. Xie from Prof. Mónica H. Perez-Temprano and Prof. Feliu Maseras’ Groups 📚Today Jiale Xie has successfully defended her PhD thesis: “HFIP-Hypervalent Iodine Synergy: Redox Platforms for Oxidative Bond Construction.” More🔗iciq.org/new/congratulations…
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Our PhD students are today participating in the IX PhD day (@PhDDayICIQURV) organised by @ICIQchem and @universitatURV. 👏👏
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Very proud of this guy! 👏
Quantum Chemistry Group URV@QCG_URV17 Oct 2025
Replying to @QCG_URV @quimicaURV @BesoraMaria @josepricart
Ajmal is presenting his results on polyoxometalate-based frustrated Lewis pairs for the use in CO2 hydrogenations. @Carles_Bo @asoledaura
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🚨 PhD Opportunity Coming Soon! 🚨 We’ll soon open applications for a PhD in Computational Chemistry at @QCG_URV . Check the flyer for details. 👇 Interested candidates are encouraged to send their CV + short motivation letter in advance! @quimicaURV #PhD #compchem #PhDposition
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Preselected candidates will be notified once the official call opens
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