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Hashemi, A. (author)In this thesis, I highlighted a number of projects aimed at developing and testing new simulation methods for studying complex reactive systems, with a particular emphasis on simulation strategies based on the concept of bonding graphs. These mathematical structures provide useful tools for a variety of algorithms developed over the last few...doctoral thesis 2023
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Ma, Yunjian (author), Li, Zongquan (author), Zhang, Hao (author), Wong, Vincent Kam Wai (author), Hollmann, F. (author), Wang, Yonghua (author)Aromatic aldehydes are important aromatic compounds for the flavour and fragrance industry. In this study, a parallel cascade combining aryl alcohol oxidase from Pleurotus eryngii (PeAAOx) and unspecific peroxygenase from the basidiomycete Agrocybe aegerita (AaeUPO) to convert aromatic primary alcohols into high-value aromatic aldehydes is...journal article 2023
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Sheldon, R.A. (author), Bode, Moira L. (author), Mathebula, Nompumelelo (author)The discovery that enzymes could function efficiently in organic solvents revolutionized their use in industry but represented a change from the natural “green” solvent, water, to a host of environmentally undesirable solvents. Considerable effort is being devoted to making such processes greener again. Bio-based solvents, derived from waste...review 2023
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Weber, J.M. (author), Lapkin, Alexei A. (author)Designing a simple, yet representative reaction network for subsequent micro-kinetic analysis is important for limiting the cost of evaluation and ensuring model solvability. This is currently achieved by employing sensitivity analysis over a comprehensive reaction network (CRN) to screen reaction species. However, as a reaction network is...journal article 2023
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Li, G. (author), Pidko, E.A. (author)The molecular-sized void space of the zeolitic micropores is perfect matrices to encapsulate and stabilize multicomponent and multifunctional complexes that can be used as active sites for a wide range of important catalytic transformations. In this article, we discuss and analyze the key developments of the last decade in the catalytic...book chapter 2023
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Yang, W. (author)The growing demands for sustainable chemical technologies have prompted a wave of searching new catalysts based on earth-abundant metals. In the field of (de)hydrogenation catalysis, however, the huge performance gap is commonly seen between the 3d-metal-based catalysts and their noble metal counterparts, which largely hampers their practical...doctoral thesis 2022
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Heezen, Mark (author)Many drugs cannot be made without homogeneous catalysis. To increase the yield of drug synthesis, the search for new catalysts continues. Computational catalysis is becoming a more prominent tool since it en- ables to screen many catalysts without performing (m)any laboratory experiments. In this research a com- putational workflow has been...bachelor thesis 2022
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Schober, Lukas (author), Tonin, F. (author), Hanefeld, U. (author), Gröger, Harald (author)A sequential-type as well as a tandem-type chemoenzymatic flow cascade combining an organocatalytic aldol reaction and a biocatalytic reduction to form stereoselectively a 1,3-diol with two stereogenic centers were developed. Initially, a comprehensive screening of 24 alcohol dehydrogenases was carried out and the identified candidates were...journal article 2022
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van Putten, R. (author), Eyke, Natalie S. (author), Baumgartner, L.M. (author), Schultz, Victor L. (author), Filonenko, G.A. (author), Jensen, Klavs F. (author), Pidko, E.A. (author)Automation and microfluidic tools potentially enable efficient, fast, and focused reaction development of complex chemistries, while minimizing resource- and material consumption. The introduction of automation-assisted workflows will contribute to the more sustainable development and scale-up of new and improved catalytic technologies....journal article 2022
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Agarwal, Umang (author), Rigutto, Marcello S. (author), Zuidema, Erik (author), Jansen, A. P.J. (author), Poursaeidesfahani, A. (author), Sharma, S. (author), Dubbeldam, David (author), Vlugt, T.J.H. (author)A reactor model that deconvolutes thermodynamics of adsorption of hydrocarbon in the pores of zeolite Beta, obtained by Configurational-bias Monte Carlo simulations, from intrinsic, intraporous kinetics of hydroisomerization and hydrocracking reactions, provides a good quantitative description of all significant reactions in the kinetic...journal article 2022
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Zippilli, C. (author), Bartolome, Miguel Jimenez (author), Hilberath, T. (author), Botta, Lorenzo (author), Hollmann, F. (author), Saladino, Raffaele (author)A photochemoenzymatic halodecarboxylation of ferulic acid was achieved using vanadate-dependent chloroperoxidase as (bio)catalyst and oxygen and organic solvent as sole stoichiometric reagents in a biphasic system. Performance and selectivity were improved through a phase transfer catalyst, reaching a turnover number of 660.000 for the enzyme...journal article 2022
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Liu, C. (author), Uslamin, E. (author), van Vreeswijk, Sophie H. (author), Yarulina, Irina (author), Ganapathy, S. (author), Weckhuysen, Bert M. (author), Kapteijn, F. (author), Pidko, E.A. (author)Identification of the catalyst characteristics correlating with the key performance parameters including selectivity and stability is key to the rational catalyst design. Herein we focused on the identification of property-performance relationships in the methanol-to-olefin (MTO) process by studying in detail the catalytic behaviour of MFI,...journal article 2022
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Xu, M. (author), den Hartog, Tim (author), Cheng, Lun (author), Wolfs, Marciano (author), Habets, Roberto (author), Rohlfs, Jelle (author), van den Ham, Jonathan (author), Meulendijks, Nicole (author), Sastre, Francesc (author), Buskens, Pascal (author)Distinguishing between photothermal and non-thermal contributions is essential in plasmon catalysis. Use of a tailored optical temperature sensor based on fiber Bragg gratings enabled us to obtain an accurate temperature map of an illuminated plasmonic catalyst bed with high spatiotemporal resolution. Its importance for quantification of the...journal article 2022
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Franz, R.P.M. (author)The abundance of methane has led to a strong interest to use methane as a feedstock in the chemical industry. One of the main challenges is the initial activation of the methane molecule. In this thesis, heterogeneous catalysts for two different methane conversion processes are investigated. Firstly, the deactivation of supported Ni catalysts...doctoral thesis 2021
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Mohamedhoesein, Majid (author)Recently machine learning (ML) has become increasingly popular, and has been shown to be a powerful predictive technique. The applications of ML cover a wide range of disciplines, including the natural sciences. Presently, the field of catalysis is still relatively unexposed to ML and other data-driven techniques. This can largely be attributed...master thesis 2021
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Kalikadien, Adarsh (author)Catalysts play an essential role in the daily lives of humans. These catalysts are used in many industries to make processes more energetically favourable. Climate change is pushing humanity towards the usage of more green energy and catalysts play an important role in this transition.For example, in the hydrogenation...master thesis 2021
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Bunea, S. (author), Clemens, Kevin (author), Urakawa, A. (author)The application of a polymer electrolyte membrane (PEM) electrolytic cell for continuous conversion of nitrate, one of the contaminants in water, to ammonia at the cathode was explored in the present work. Among carbon-supported metal (Cu, Ru, Rh and Pd) electrocatalysts, the Ru-based catalyst showed the best performance. By suppressing the...journal article 2021
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Franz, R.P.M. (author), Pinto, D. (author), Uslamin, E. (author), Urakawa, A. (author), Pidko, E.A. (author)Industrial-scale reforming of methane is typically carried out with an excess of oxidant to suppress coking of the catalyst. On the other hand, many academic studies on dry reforming employ a CO<sub>2</sub>/CH<sub>4</sub> ratio of unity to quickly observe coking which can be reduced by adding a catalyst promoter. In this work, Ni/Al<sub>2<...journal article 2021
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Franz, R.P.M. (author), Uslamin, E. (author), Pidko, E.A. (author)The abundance of methane has led to a strong interest to use methane as a feedstock in the chemical industry. One of the main challenges is the initial activation of the methane molecule. This has resulted in the development of several different approaches to utilize methane, some more developed than others. In this work the current status of...review 2021
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van Putten, R. (author), Uslamin, E. (author), Pidko, E.A. (author)This invention describes an apparatus that enables the automated removal of small samples from fluids such as those encountered in (bio-)chemical reactors. These samples can then be used for, e.g., kinetic analysis and quality control applications. The system was explicitly designed to be compatible with harsh and aggressive reaction conditions...journal article 2021