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Results: 1868

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

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, [], ASAP-
DOI: 10.1038/s44160-024-00596-4
OpenAccess: –
Keywords: Biocatalysis, Enzyme design, Sustainable Catalysis

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

Nerea Álvarez-Llorente, Anton J. Stasyuk, Alberto Diez-Varga, Sergio Ferrero, Miquel Solà, Héctor Barbero, Celedonio M. Álvarez
Multitopic Corannulene–Porphyrin Hosts for Fullerenes: A Three-Layer Scaffold for Precisely Designed Supramolecular Ensembles
Org. Lett., 2024, [], ASAP-
DOI: 10.1021/acs.orglett.4c04385
OpenAccess: Link
Keywords: Chemical bonding, Joint Exp-Comp, Nanocages, Non-covalent interactions, Supramolecular chemistry

Guillem Casadevall, Jordi Casadevall, Cristina Duran, Sílvia Osuna, Petersen Eva
The shortest path method (SPM) webserver for computational enzyme design
PEDS, 2024, 37, gzae005
DOI: 10.1093/protein/gzae005
OpenAccess: Link
Keywords: Enzyme design

Sílvia Escayola, Elisa Jimenez-Izal, Eduard Matito, JesusM. Ugalde, Rafael Grande-Aztatzi, JoseM. Mercero
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects
Phys. Chem. Chem. Phys., 2024, 26, 12619-12627
DOI: 10.1039/D4CP00484A
OpenAccess: –
Keywords: Aromaticity, Computational chemistry, Excited states, Spin states

Elizaveta F. Petrusevich, Heribert Reis, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny
One- and two-photon absorption spectra of organoboron complexes: vibronic and environmental effects
Phys. Chem. Chem. Phys., 2024, 26, 13239-13250
DOI: 10.1039/D4CP01089B
OpenAccess: Link
Keywords: Computational chemistry, Excited states, Joint Exp-Comp, Nonlinear optical properties, Spectroscopy

Ricardo Pino-Rios, Rodrigo Báez-Grez, Dariusz W. Szczepanik, Miquel Solà
Designing potentially singlet fission materials with an anti-Kasha behaviour
Phys. Chem. Chem. Phys., 2024, 26, 15386-15392
DOI: 10.1039/D4CP01284D
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials, Spin states

Mohit Chawla, Albert Poater, Romina Oliva, Luigi Cavallo
Unveiling structural and energetic characterization of the emissive RNA alphabet anchored in the methylthieno[3,4-d ]pyrimidine heterocycle core
Phys. Chem. Chem. Phys., 2024, 26, 16358-16368
DOI: 10.1039/D3CP06136A
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry