Hands-on Amsterdam Modeling Suite workshop 2025
During last week (Jan 29th) there was the Hands-on Amsterdam Modeling Suite workshop at the Parc-UdG organized by Hands-on Amsterdam Modeling Suite workshop 2025
Category: Marcel Swart news
A 5000-fold Increase in the HAT Reactivity of a Nonheme Fe(IV)=O Complex
Nature has chosen high-spin iron(IV)=O oxidants for nonheme iron enzymes with mononuclear active sites to cleave strong substrate A 5000-fold Increase in the HAT Reactivity of a Nonheme Fe(IV)=O Complex
Cover J Phys Chem C on Density Functional Theory Investigation of 2D Phase Separated Graphene / Hexagonal Boron Nitride Monolayers; Bandgap, Band Edge Positions and Photo-Activity
The J. Phys. Chem. C journal features on its front cover of the January 2025 issue the research article Cover J Phys Chem C on Density Functional Theory Investigation of 2D Phase Separated Graphene / Hexagonal Boron Nitride Monolayers; Bandgap, Band Edge Positions and Photo-Activity
10-Fold Increase in Hydrogen Atom Transfer Reactivity for a Series of S = 1 FeIV=O Complexes Over the S = 2 [(TQA)FeIV=O]2+ Complex via Entropic Lowering of Reaction Barriers by Secondary Sphere Cycloalkyl Substitution
Nonheme iron enzymes utilize S = 2 iron(IV)-oxo intermediates as oxidants in biological oxygenations. In contrast, corresponding synthetic 10-Fold Increase in Hydrogen Atom Transfer Reactivity for a Series of S = 1 FeIV=O Complexes Over the S = 2 [(TQA)FeIV=O]2+ Complex via Entropic Lowering of Reaction Barriers by Secondary Sphere Cycloalkyl Substitution
New Full Professors: Prof. Sílvia Osuna and Prof. Marcel Swart
In the last weeks, two PIs of the Institut de Químicia Computacional i Catàlisi (IQCC) were promoted to New Full Professors: Prof. Sílvia Osuna and Prof. Marcel Swart
Cover Chem. Eur. J. on Exohedral Diels-Alder Reactivity of Endohedral Metallofullerene C36
The Chemistry A European journal features on its front cover the recently published research article “Exohedral Diels-Alder Reactivity of Endohedral Cover Chem. Eur. J. on Exohedral Diels-Alder Reactivity of Endohedral Metallofullerene C36
Ten IQCC researchers have been included in Stanford University global list of 2% top scientists
The standardized citation metric analysis published by Ioaniddis (popularized as Stanford University global list of 2% top scientists) has Ten IQCC researchers have been included in Stanford University global list of 2% top scientists
IQCC Science Slam 2025, October 1st 12:30h
Since 2015 the IQCC is organizing a Science Slam. On Tuesday October 1st the IQCC organizes the VIX IQCC Science Slam 2025, October 1st 12:30h
Mursaleem Ansari, new Juan de la Cierva postdoc fellow at IQCC
Dr. Mursaleem Ansari has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC). Mursaleem Ansari, new Juan de la Cierva postdoc fellow at IQCC
A new twist to an old story: Distinct oxidative activities of the two isomers of a nonheme Fe(IV)-oxo complex with the teramethylcyclam ligand
Joint experimental/computational studies in chemistry provide new complementary insights which are unattainable by experimental or computational chemistry alone. A new twist to an old story: Distinct oxidative activities of the two isomers of a nonheme Fe(IV)-oxo complex with the teramethylcyclam ligand