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Exploring the complexity of nanostructured catalysts with computational chemistry methods
[eng] Heterogeneous catalysis relies on interactions with a material’s surface to lower the energy barrier of chemical reactions, thus increasing their rate. Enhancing catalytic performance typically involves nanoscale ...
Exploring the Ligand Chemical Space with Computational Tools and its Effect on the Electronic Structure of Spin-Crossover of Different Complexity
[eng] Spin-crossover (SCO) compounds are a fascinating class of molecular systems containing first-row transition metal ions with d4 to d7 electronic configurations, capable of alternate between two electronic states that ...
Computational studies of electrocatalytic reactions of interest in the C, N and O cycles
[eng] The global challenge of climate change has underscored the urgent need for sustainable energy solutions that reduce dependence on fossil fuels and mitigate harmful emissions. Electrocatalysis, which enables key ...
El passat i el futur de l'energia eòlica a Catalunya : una aportació a la quantificació de la força del vent i una proposta per a la reintroducció del seu aprofitament
(Català) La tesi és una aportació a la quantificació de la força del vent : una proposta per a la reintroducció del seu aprofitament. S'analitza fins a quin punt es pot dir que Catalunya és un país ventós en base als ...
Characterization of protein conformational ensembles from Förster resonance energy transfer simulations
[eng] This thesis focuses on the study of partially disordered proteins (IDPs), using calmodulin (CaM) as the system under study. Calmodulin is a crucial protein involved in numerous physiological processes, and its ...
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