Friess, Michael Sahrawat, Amit Singh Kerschbaumer, Bianca Wallner, Silvia Torvisco, Ana Fischer, Roland Gruber, Karl Macheroux, Peter Breinbauer, Rolf
Published in
ACS Catalysis
Stereoselective synthesis of quaternary stereocenters represents a significant challenge in organic chemistry. Herein, we describe the use of ene-reductases OPR3 and YqjM for the efficient asymmetric synthesis of chiral 4,4-disubstituted 2-cyclohexenones via desymmetrizing hydrogenation of prochiral 4,4-disubstituted 2,5-cyclohexadienones. This tra...
Jabeen, Hira Beer, Michael Spencer, James van der Kamp, Marc W. Bunzel, H. Adrian Mulholland, Adrian J.
Published in
ACS Catalysis
Resistance to antibiotics is a public health crisis. Although carbapenems are less susceptible to resistance than other β-lactam antibiotics, β-lactamases mediating resistance against these drugs are spreading. Here, we dissect the contributions of electric fields to carbapenemase activity in class A β-lactamases. We perform QM/MM molecular dynamic...
Han, Tongxin Li, Yuanyuan Wu, Tao Meira, Debora Motta Xiang, Shuting Cao, Yueqiang Lee, Ilkeun Zhou, Xing-Gui Jiang, De-en Frenkel, Anatoly I.
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Published in
ACS Catalysis
With heterogeneous catalysts, chemical promotion takes place at their surfaces. Even in the case of single-atom alloys, where small quantities of a reactive metal are dispersed within the main host, it is assumed that both elements are exposed and available to bond with the reactants. Here, we show, on the basis of in situ X-ray absorption spectros...
Beckers, Igor Vos, Christophe Van Dessel, Hendrik Lauwers, Aline Stuyck, Wouter Usoltsev, Oleg Skorynina, Alina Bugaev, Aram De Vos, Dirk
Published in
ACS Catalysis
The Pd-catalyzed C–H activation of natural tryptophan residues has emerged as a promising approach for their direct synthetic modification. While using water as the solvent and harnessing air as the oxidant is enticing, these conditions induce catalyst deactivation by promoting the formation of inactive Pd(0) clusters. In this work, we have studied...
Jiao, Sulin Dai, Kun Besteiro, Lucas V. Gao, Hongen Chen, Xuan Wang, Weichao Zhang, Yuan Liu, Chuntai Pérez-Juste, Ignacio Pérez-Juste, Jorge
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Published in
ACS Catalysis
Plasmonic photocatalysis demonstrates great potential for efficiently harnessing light energy. However, the underlying mechanisms remain enigmatic due to the transient nature of the reaction processes. Typically, plasmonic photocatalysis relies on the excitation of surface plasmon resonance (SPR) in plasmonic materials, such as metal nanoparticles,...
Wang, Ni Otor, Hope O. Rivera-Castro, Gerardo Hicks, Jason C.
Published in
ACS Catalysis
Thermal approaches have played a dominant role in driving chemical reactions within the chemicals and fuels industries, benefiting from ongoing enhancements in efficiency via heat integration, catalyst development, and process intensification. Nevertheless, these traditional thermal approaches remain heavily reliant on fossil fuels, and there exist...
Bienkowski, Krzysztof Solarska, Renata Trinh, Linh Widera-Kalinowska, Justyna Al-Anesi, Basheer Liu, Maning Grandhi, G. Krishnamurthy Vivo, Paola Oral, Burcu Yılmaz, Beyza
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Published in
ACS Catalysis
Photoelectrochemical water splitting and CO2 reduction provide an attractive route to produce solar fuels while reducing the level of CO2 emissions. Metal halide perovskites (MHPs) have been extensively studied for this purpose in recent years due to their suitable optoelectronic properties. In this review, we survey the recent achievements in the ...
Falcioni, Fabio Molt, Robert W. Jr. Jin, Yi Waltho, Jonathan P. Hay, Sam Richards, Nigel G. J. Blackburn, G. Michael
Published in
ACS Catalysis
Arginine phosphorylation plays numerous roles throughout biology. Arginine kinase (AK) catalyzes the delivery of an anionic phosphoryl group (PO3–) from ATP to a planar, trigonal nitrogen in a guanidinium cation. Density functional theory (DFT) calculations have yielded a model of the transition state (TS) for the AK-catalyzed reaction. They reveal...
Kormányos, Attila Szirmai, Adrienn Endrődi, Balázs Janáky, Csaba
Published in
ACS Catalysis
Despite the considerable efforts made by the community, the high operation cell voltage of CO2 electrolyzers is still to be decreased to move toward commercialization. This is mostly due to the high energy need of the oxygen evolution reaction (OER), which is the most often used anodic pair for CO2 reduction. In this study, OER was replaced by the ...
Rueda-Navarro, Celia M. Abou Khalil, Zahraa Melillo, Arianna Ferrer, Belén Montero, Raúl Longarte, Asier Daturi, Marco Vayá, Ignacio El-Roz, Mohamad Martínez-Martínez, Virginia
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Published in
ACS Catalysis
Solar-assisted CO2 conversion into fuels and chemical products involves a range of technologies aimed at driving industrial decarbonization methods. In this work, we report on the development of a series of multifunctional metal–organic frameworks (MOFs) based on nitro- or amino-functionalized UiO-66(M) (M: Zr or Zr/Ti) supported RuO x NPs as photo...