IQCC
@iqccudg.bsky.social
130 followers 50 following 76 posts
Institut de Química Computacional i Catàlisi (Inst. Comput. Chem. Catal.), research institute at University of Girona focusing on #PredictiveCatalysis and #ConfinedSpace
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iqccudg.bsky.social
[email protected] (Miquel Costas Xavi Ribas and Arnau Call) Leads Green Chemistry Breakthrough in BBVA Foundation’s Fundamentos Program

#IQCCproud @univgirona.bsky.social

www.udg.edu/ca/instituts...
iqccudg.bsky.social
Come on 8th October to the #ScienceSlam IQCC to check out the research of the PIs

Place: PB4-Science Faculty @univgirona.bsky.social
Date: October 8th
Time: 12:30h

www.udg.edu/ca/instituts...
iqccudg.bsky.social
Welcome Sergio Fernández, new Juan de la Cierva postdoc fellow at IQCC
@ageinves.bsky.social @univgirona.bsky.social #QBIScat_UdG

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iqccudg.bsky.social
IQCC is participating in and organizing of the European Researchers' Night #NitRecerCat25 (project coordinated by
@silviasimonr.bsky.social) the with the aim to bring science closerto the #Girona general public

We look forward to seeing you!

#IQCCourteach @univgirona.bsky.social
iqccudg.bsky.social
Congratulations!
Jordi Soler wins RSEQ-GEQC Prize for best computational chemistry paper in 2024 @rseq-quimica.bsky.social

#IQCCproud @univgirona.bsky.social @dimocat-iqcc.bsky.social @marcgarciaborras.bsky.social

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Reposted by IQCC
marcelswart.bsky.social
Check out our latest contribution in @jacs.acspublications.org, moved forward by Oscar Kelly

doi.org/10.1021/jacs...

With Brendan Twamley and @fenicu.bsky.social

Cc @iqccudg.bsky.social
Electrostatic Fields Induce Accelerated Proton Coupled Electron Transfer Rates in Chlorophyll Model Compounds
Chlorophyll-based pigments are crucial mediators of redox processes in photosynthesis, serving as the primary electron donors in photosystems I and II. Despite their structural similarities, these pigments exhibit a wide range of redox potentials (0.5–1.3 V vs SHE), and little experimental insight into the origins of this variation is available. To address this deficit, we have synthesized two crown ether-appended Mg-porphyrin complexes as chlorophyll model compounds and demonstrated their ability to bind redox-inactive metal cations. Cation binding to the Mg-porphyrin complexes was found to increase their redox potentials in a manner that depends linearly on the total cationic charge felt by the complex, implicating a through-space electrostatic field effect. The corresponding 1-electron oxidized π-cation radical complexes were then prepared and characterized by UV–vis, FT-IR, and EPR spectroscopies and ESI-MS. The π-cation radical species were found to be competent for the PCET oxidation of a phenolic substrate, mimicking the reaction between photo-oxidized chlorophyll and tyrosine in photosystem II. Cation binding to the π-cation radical complexes was found to increase the rates of their PCET and ET reactions in a charge-dependent manner which could be rationalized using Marcus theory. This work provides direct experimental evidence that electrostatic fields can tune the redox potentials of chlorophyll model compounds, leading to an increase in their oxidative reactivity.
doi.org
iqccudg.bsky.social
PhD defense Adrià Juvanteny under supervision of Dr. Anna Company

Place: Aula Magna of the Faculty of [email protected]

Date: Sep 3rd
Time: 10 am
Jury: Prof. Marine Desage-El Murr, Prof. Connie C. Lu and Dr. Oriol Planas

www.udg.edu/ca/instituts...
iqccudg.bsky.social
PhD defense Ricard López under supervision of @lledoagus.bsky.social

Place: Aula Magna of the @univgirona.bsky.social
Date: July 31
Time: 11 am

Jury: Gemma Aragay, Xavi Ribas and Agnieszka Szumna

@dimocat-iqcc.bsky.social

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iqccudg.bsky.social
PhD defense Daniel Bosch under supervision of Prof. Lluís Blancafort

Place: Aula Magna of the UdGCiencies @univgirona.bsky.social
Date: July 28th 2025
Time: 10:15 am
Jury: B Durbeej, M D’Abramo, M. Deumal

@udgdoctorat.bsky.social

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iqccudg.bsky.social
Congratulations! Aqza Elza John wins Best Presentation Award at JODOC 2025
#IQCCproud @univgirona.bsky.social

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iqccudg.bsky.social
Congratulations! Xavi Ribas wins Research Excellence Award Serra Húnter
@recercauniscat.bsky.social #SerraHunter
#IQCCproud @univgirona.bsky.social

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iqccudg.bsky.social
Congratulations! Filippo Scarchilli wins poster prize at the XL Bienal RSEQ @rseq-quimica.bsky.social

#IQCCproud #BQB2025 @univgirona.bsky.social

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iqccudg.bsky.social
Congratulations! Filippo Scarchilli wins poster prize at the ISOS 2025
#IQCCproud @univgirona.bsky.social

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iqccudg.bsky.social
Congratulations! Sílvia Osuna (@silviaosuna.bsky.social) recives IX Banc Sabadell Fundation award on Sciences and Engineering

#IQCCproud @univgirona.bsky.social
@bancsabadell.bsky.social @fbsabadell.bsky.social

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iqccudg.bsky.social
Congratulations! Hande Abes wins poster prize at the WATOC 2025
#IQCCproud @univgirona.bsky.social @dimocat-iqcc.bsky.social

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iqccudg.bsky.social
Research teams of Profs. Guo, Que and Swart have been awarded a 2025 Horizon Prize by the Royal Society of Chemistry @rsc.org #RSCPrizes

#NewPaperIQCC @marcelswart.bsky.social @univgirona.bsky.social ky.social @cmu.edu

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iqccudg.bsky.social
Check our latest work about Excision of organic macrocycles from covalent organic frameworks by Carles Fuertes, Prof. Xavi Ribas in collaboration with Prof. Daniel Maspoch
@icn2.bsky.social in @science.org

#NewPaperIQCC @univgirona.bsky.social

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Reposted by IQCC
chemotargets.com
**Postdoc Research Position** #available in "AI/ML Approaches to Precision Drug Discovery" @iqccudg.bsky.social @univgirona.bsky.social

Interested candidates please contact: [email protected]

#fragmentscreening #generativechemistry #drugresistance #precisionmedicine
iqccudg.bsky.social
Congratulations! Eduard Matito receives Alumin UdG Award 2025

#IQCCproud @univgirona.bsky.social

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