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Spitzbarth, B. (author)Nature has inspired countless researchers in their quest to understand the phenomena we observe and utilise their findings to develop new technologies. This becomes especially apparent in systems chemistry, which heavily draws inspiration from natural systems in its pursuit for the understanding and development of chemical reaction networks ...doctoral thesis 2024
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Ruis, Sidi (author)Ammonia is essential for global food production as a component of fertiliser, and a potential energy carrier in the energy transition. Electrochemical ammonia synthesis faces numerous challenges as an alternative to the carbon intensive Haber-Bosch process, including competition from hydrogen evolution, and mass transport limitations. An...master thesis 2024
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Kalikadien, A.V. (author), Mirza, Adrian (author), Hossaini, Aydin Najl (author), Sreenithya, Avadakkam (author), Pidko, E.A. (author)In the past decade, computational tools have become integral to catalyst design. They continue to offer significant support to experimental organic synthesis and catalysis researchers aiming for optimal reaction outcomes. More recently, data-driven approaches utilizing machine learning have garnered considerable attention for their expansive...journal article 2024
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Pinto, D. (author), Minorello, S. (author), Zhou, Zhouping (author), Urakawa, A. (author)Carbon dioxide capture and reduction (CCR) process emerges as an efficient catalytic strategy for CO<sub>2</sub> capture and conversion to valuable chemicals. K-promoted Cu/Al<sub>2</sub>O<sub>3</sub> catalysts exhibited promising CO<sub>2</sub> capture efficiency and highly selective conversion to syngas (CO + H<sub>2</sub>). The dynamic...journal article 2024
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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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Kolganov, A.A. (author), Avadakkam, S.A. (author), Pidko, E.A. (author)Rational plastic recycling is critical for addressing the environmental challenges associated with plastic waste. Among the various recycling methods, chemical recycling, particularly via homogeneous catalysis, holds promise for converting plastic waste into valuable products. Post-consumer polymer wastes could present a challenge for...journal article 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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Zhao, Guofeng (author), Moulijn, J.A. (author), Kapteijn, F. (author), Dautzenberg, Frits M. (author), Xu, Bin (author), Lu, Yong (author)Heterogeneous catalysis plays a pivotal role in the current chemical and energy vectors production. Notably, to fully utilize the intrinsic activity and selectivity of a catalyst, the chemical reactor has to be designed and operated optimally to achieve enhanced heat/mass transfer, well-defined contact time of reactants, uniform flow pattern,...journal article 2023
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Hu, L. (author), Pinto, D. (author), Urakawa, A. (author)Direct valorization of methane via oxidative coupling of methane (OCM) is an encouraging alternative to conventional oil-based processes for the production of light hydrocarbons (ethane and ethylene). Abundant, inexpensive simple oxides such as MgO and La<sub>2</sub>O<sub>3</sub> possess the ability to selectively activate methane. However,...journal article 2023
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Pinto, D. (author), Hu, L. (author), Urakawa, A. (author)Dynamic coke-mediated dry reforming of methane (DC-DRM) is an unsteady-state strategy to overcome the limitations of co-feed operation, including the fast deactivation of the catalysts and the loss of valuable H<sub>2</sub> in the reverse water gas-shift reaction. This paper proves the feasibility of DC-DRM on Ni-based catalytic systems,...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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Piergentili, I. (author), Cai, Mao (author), Klemm, B. (author), Xu, B. (author), Luo, Sanzhong (author), Eelkema, R. (author)The redox balance in tumor and diseased cells often leads to the production of reactive oxygen species (ROS). Many ROS-responsive materials based on sulfur oxidation have been reported with the goal of achieving controlled delivery at the tumor. However, these materials often lack responsiveness to low ROS concentrations present in the tumor...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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Wu, Y. (author), Paul, C.E. (author), Hollmann, F. (author)This review article critically compares two widely used types of catalysis, chemo- and biocatalysis, and provides insights on their greenness according to specified parameters. A comparative analysis of the environmental impact of chemo- and biocatalytic oxyfunctionalisation reactions based on published experimental data reveals that both...journal article 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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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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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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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