Publications
Recent A1 Articles Published online
A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials , , Journal of Chemical Theory and Computation , Published online , 2023
Following the dynamics of industrial catalysts under operando conditions , , PNAS , Published online , 2023
Phosphorous Covalent Triazine Framework based Nanomaterials for the Electrocatalytic Hydrogen Evolution Reaction , , ACS Applied Nano Materials , Published online , 2023
Most recent A1 Publications
2024
Total Revalorization of High Impact Polystyrene (HIPS): Enhancing Styrene Recovery and Upcycling of the Rubber Phase , , Green Chemistry , 26, 340-352 , 2024 , IF: 9.8 , Q1
The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions , , Journal of Catalysis , 429, 115211 , 2024 , IF: 7.3 , 20/142 [Q1]
2023
Most recent talks
Invited talk
New Frontiers in Modeling Complex Catalytic Cycles at Operating Conditions Bridging Length and Time Scales , , ICIQ Seminar Porgramme , Tarragona (Spain) , Fri, 19/04/2024 Invited talk
From quantum mechanics to machine learning : Bridging length and time scales in modeling nanoporous materials at operating conditions , , Seminar Trinity College Dublin , Dublin, Ireland , Fri, 15/03/2024 Talk
Nuclear quantum effects in proton transfer reactions , , Quantum2 on machine learning enhanced sampling , Lausanne, Switzerland , Wed, 29/11/2023 to Fri, 01/12/2023 Most recent conference posters
Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation. , , Fears 2022 , Gent + Belgium , Fri, 28/10/2022
A Reactive Force Field for Alumina Systems , , , Blankenberge (Belgium) , Wed, 12/10/2022 to Fri, 14/10/2022
Atomistic insight in the flexibility and heat transport properties of MIL-53(Al) for water-adsorption applications , , MOF2022 , Dresden, Germany , Mon, 05/09/2022 to Tue, 06/09/2022