On 10th of June will be the defense of the doctoral thesis of Gerard Comas Vilà, titled “Extracting Chemical Concepts with Effective Fragment Orbitals”, supervised by Dr. Pedro Salvador from IQCC. The jury members will be Prof. Miquel Solà i Puig (Universitat de Girona-IQCC), Dr. Dominik Munz (Saarland University) and Dr. Mercedes Alonso Giner (Vrije Universiteit Brussel). Place: Aula Magna of the Faculty
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This week the Societat Catalana de Química (SCQ) announced that Dr. Marc Garcia-Borràs, Ramón y Cajal researcher at the Institut de Química Computacional i Catàlisi (IQCC) of the UdG, received the Emerging Scientific Talent 2025 award of Societat Catalana de Química, for his outstanding scientific career. The Emerging Scientific Talent Award for Young Investigators distinguishes annually one excellent young talented Catalan researcher (<40 years) for their scientific
Every year in May since 2008 is organizing the Ciència en equip – Petits grans científics i científiques. Its goal is to promote scientific education among young people. By applying the scientific method, students observe phenomena, formulate hypotheses, conduct experiments, draw conclusions, and develop theories related to the scientific concepts they are working on. This year, 7th of May
Last 8th May took place the Spring edition of the IQCC Forum, a quarterly meeting-place where high-quality science will be discussed. The IQCC Forum gives the opportunity for PhD and postdoc members of the IQCC to present their work to a wide audience. This will lead to better knowledge of the work that is being performed in
The Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona (UdG) is a worldwide reference unit in computational chemistry and catalysis that aims at carrying out groundbreaking research on predictive chemistry for catalysis, with special focus on the processes occurring at the confined space for the coming years. One of the pillars
Arenes are abundantly occurring moleculesof signi?cant interest as versatile starting materials inorganic reactions. Typically, oxidation of arenes yieldsplanar molecules such as phenols and quinones. How-ever, several iron dependent oxygenases can disruptthe aromaticity of arenes through oxidation and intro-duce C(sp3 )?O stereogenic centers, resulting in preciousenantioenriched epoxide or diol products. Emulatingthis enzymatic behavior with synthetic catalysts
Sílvia Escayola won an accesit PhD Thesis Awards 2024 for the best PhD in Chemistry in 2024 from the Grupo Especializado de Nanociencia y Materiales Moleculares (GENAM) of the Real Sociedad Española de Química (RSEQ) and RSEF. She did her PhD in the DIMOCAT group of the Institute of Computational Chemistry and Catalysis (IQCC) under the supervision of Prof. Miquel
Last month the Catalan Chemical Society (SCQ) announced that BSc. Carles Alcaide received the TFG award – Premis Sant Jordi 2025. He completed the BSc degree in Chemistry at the University of Girona (UdG) last academic course. Carles did his final degree project with a summer IQCC fellowship under the supervision of Dr. Albert Poater from the DIMOCAT group at our Institute. In the
The oxidation of triphenylphosphine by perfluorinated phenaziniumF aluminate in difluorobenzene affords hexaaryl-1,2-diphosphonium dialuminate 1. Dication 12+ is valence isoelectronic with elusive hexaphenylethane, where instead the formation of a mixture of the trityl radical and Gomberg’s dimer is favored. Quantum-chemical calculations in combination with Raman/IR spectroscopies rationalize the stability of the P–P bonded dimer in 12+ and suggest, akin to the halogens,
In the Big Data era, a change of paradigm in the use of molecular dynamics is required. Trajectories should be stored under FAIR (findable, accessible, interoperable and reusable) requirements to favor its reuse by the community under an open science paradigm. This work is the result of a collaborative effort among several researchers, more thna