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Results: 352

Samantha K. Bruffy, Anthony Meza, Jordi Soler, Tyler J. Doyon, Seth H. Young, Jooyeon Lim, Kathryn G. Huseth, Patrick H. Willoughby, Marc Garcia-Borràs, Andrew R. Buller
Biocatalytic asymmetric aldol addition into unactivated ketones
Nat. Chem., 2024, 16, 2076-2083
DOI: 10.1038/s41557-024-01647-1
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

David A. Vargas, Xinkun Ren, Arkajyoti Sengupta, Ledong Zhu, Satyajit Roy, Marc Garcia-Borràs, K. N. Houk, Rudi Fasan
Biocatalytic strategy for the construction of sp3-rich polycyclic compounds from directed evolution and computational modelling
Nat. Chem., 2024, 16, 817-826
DOI: 10.1038/s41557-023-01435-3
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Cycloaddition, Enzyme design, Reaction mechanisms

Qing-Qing Zeng, Qian-Yi Zhou, Carla Calvó-Tusell, Shuang-Yu Dai, Xiang Zhao, Marc Garcia-Borràs, Zhen Liu
Biocatalytic desymmetrization for synthesis of chiral enones using flavoenzymes
Nat. Synth, 2024, 3, 1340-1348
DOI: 10.1038/s44160-024-00596-4
OpenAccess: –
Keywords: Biocatalysis, Enzyme design, Sustainable Catalysis

Qun Zhao, Zhenhong Chen, Jordi Soler, Xiahe Chen, Jinyan Rui, Nathan Tianlin Ji, Qinglan E. Yu, Yunfang Yang, Marc Garcia-Borràs, Xiongyi Huang
Engineering non-haem iron enzymes for enantioselective C(sp3)–F bond formation via radical fluorine transfer
Nat. Synth, 2024, 3, 958-966
DOI: 10.1038/s44160-024-00507-7
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp, Reaction mechanisms

Léo Bettoni, Nicolas Joly, Inès Mendas, Matteo Maria Moscogiuri, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Iron-catalyzed synthesis of substituted 3-arylquinolin-2(1H )-onesvia an intramolecular dehydrogenative coupling of amido-alcohols
Org. Biomol. Chem., 2024, 22, 6933-6940
DOI: 10.1039/D4OB00649F
OpenAccess: –
Keywords: Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms, Sustainable Catalysis

Àlex Díaz-Jiménez, Anna Roglans, Miquel Solà, Anna Pla-Quintana
Mechanistic insights into the rhodium catalysed dehydrogenative cycloaddition of cyano-yne-allene substrates
Org. Chem. Front., 2024, 11, 3655-3662
DOI: 10.1039/D4QO00378K
OpenAccess: Link
Keywords: Cycloaddition, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Reaction mechanisms

Bittu Chandra, Faiza Ahsan, Yuan Sheng, Marcel Swart, Lawrence Que
A tale of two topological isomers: Uptuning [Fe^IV (O)(Me₄ cyclam)]²⁺ for olefin epoxidation
Proc. Natl. Acad. Sci. U.S.A., 2024, 121, e2319799121
DOI: 10.1073/pnas.2319799121
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms

AbdulRajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, Jason J. Pajski, Sadain Zafar, RaisulAwal Mahmood, MuhammadUsman Khan, Albert Poater, Mohit Chawla, Luigi Cavallo
Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach
Results in Surfaces and Interfaces, 2024, 14, 100175-
DOI: 10.1016/j.rsurfi.2023.100175
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Andrea Palone, Massimo Bietti, Miquel Costas
Enzymatic and Bio-Inspired Enantioselective Oxidation of Non-Activated C(sp 3)–H Bonds
Synthesis, 2024, [], ASAP-
DOI: 10.1055/a-2403-0760
OpenAccess: –
Keywords: Biocatalysis, Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable Catalysis

Sergio Fernández, Federico Franco, Marta Martínez Belmonte, Sofia Friães, Beatriz Royo, Josep M. Luis, Julio Lloret-Fillol
Decoding the CO₂ Reduction Mechanism of a Highly Active Organometallic Manganese Electrocatalyst: Direct Observation of a Hydride Intermediate and Its Implications
ACS Catal., 2023, 13, 10375-10385
DOI: 10.1021/acscatal.3c01430
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics, Sustainable Catalysis