Results: 243
Jinyan Rui, Qun Zhao, AnthonyJ. Huls, Jordi Soler, JaredC. Paris, Zhenhong Chen, Viktor Reshetnikov, Yunfang Yang, Yisong Guo, Marc Garcia-Borràs, Xiongyi Huang
Directed evolution of nonheme iron enzymes to access abiological radical-relay C(sp3 )−H azidation
Science, 2022, 376, 869-874
DOI: 10.1126/science.abj2830Keywords: Computational chemistry, Enzyme design, Metalloproteins, Predictive Chemistry, Reaction mechanisms
Pau Besalú-Sala, Miquel Solà, JosepM. Luis, Miquel Torrent-Sucarrat
Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields
ACS Catal., 2021, 1, 14467-14479
DOI: 10.1021/acscatal.1c04247Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties, Reaction mechanisms
Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs, and Martin J. Weissenborn
Accessing Chemo- and Regioselective Benzylic and Aromatic Oxidations by Protein Engineering of an Unspecific Peroxygenase
ACS Catal., 2021, 11, 7327-7338
DOI: 10.1021/acscatal.1c00847Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins, Oxidation
Léo Bettoni, Nicolas Joly, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Ruthenium‐Catalyzed Three‐Component Alkylation: A Tandem Approach to the Synthesis of NonsymmetricN,N‐ Dialkyl Acyl Hydrazides with Alcohols
Adv. Synth. Catal., 2021, 363, 4009-4017
DOI: 10.1002/adsc.202100554Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms
Uriel Sierra, Edgar Cuara, Alfonso Mercado, Enrique Díaz-Barriga, Arely Bahena, Alonso Cortés, J.Pablo Martínez, Miquel Solà, Salvador Fernández
Efficient synthesis of amine-functionalized graphene oxide by ultrasound-assisted reactions and density functional theory mechanistic insight
Appl Nanosci, 2021, 11, 1637-1649
DOI: 10.1007/s13204-021-01798-4Keywords: Computational chemistry, Computational chemistry, Reaction mechanisms
Roman Gajda, Albert Poater, Artur Brotons-Rufes, Sebastian Planer, Krzysztof Woźniak, Karol Grela, Anna Kajetanowicz, JohnArthur Joule
Aminomethylpyridinequinones as new ligands for PEPPSI-type complexes
Arkivoc, 2021, 2021, 138-156
DOI: 10.24820/ark.5550190.p011.451Keywords: Catalysis, Chemical bonding, Computational chemistry, Cross-coupling reactions, Organometallics
Shiyi Yang, Tongliang Zhou, Albert Poater, Luigi Cavallo, StevenP. Nolan, Michal Szostak
Suzuki–Miyaura cross-coupling of esters by selective O–C(O) cleavage mediated by air- and moisture-stable [Pd(NHC)(μ-Cl)Cl]2 precatalysts: catalyst evaluation and mechanism
Catal. Sci. Technol., 2021, 11, 3189-3197
DOI: 10.1039/D1CY00312GKeywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms
Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs, MartinJ. Weissenborn
Simultaneous screening of multiple substrates with an unspecific peroxygenase enabled modified alkane and alkene oxyfunctionalisations
Catal. Sci. Technol., 2021, 11, 6058-6064
DOI: 10.1039/d0cy02457kKeywords: Catalysis, Computational chemistry, Enzyme design
Vatcharaporn Aomchad, Silvano Del Gobbo, Prapussorn Yingcharoen, Albert Poater, Valerio D’Elia
Exploring the potential of group III salen complexes for the conversion of CO2 under ambient conditions
Catalysis Today, 2021, 375, 324-334
DOI: 10.1016/j.cattod.2020.01.021Keywords: Catalysis, Computational chemistry, Reaction mechanisms, Sustainable Catalysis
Oscar González-Belman, Artur Brotons-Rufes, Michele Tomasini, Laura Falivene, Lucia Caporaso, Jose Jiménez-Halla, Albert Poater
Towards Dual-Metal Catalyzed Hydroalkoxylation of Alkynes
Catalysts, 2021, 11, 704
DOI: 10.3390/catal11060704Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms