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Results: 979

Brandon J. Bloomer, Isaac A. Joyner, Marc Garcia-Borràs, Derek B. Hu, Martí Garçon, Andrew Quest, Consuelo Ugarte Montero, Isaac F. Yu, Douglas S. Clark, John F. Hartwig
Enantio- and Diastereodivergent Cyclopropanation of Allenes by Directed Evolution of an Iridium-Containing Cytochrome
J. Am. Chem. Soc., 2024, 146, 1819-1824
DOI: 10.1021/jacs.3c13011
Keywords: Biocatalysis, Computational chemistry, Cycloaddition, Enzyme design

Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel Solà, Hong Yan
Photoinduced Selective B–H Activation ofnido -Carboranes
J. Am. Chem. Soc., 2024, [], ASAP-
DOI: 10.1021/jacs.4c00550
Keywords: Aromaticity, Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms

O. A. Stasyuk, M. Solà, A. J. Stasyuk
Host–guest complexes of perylene bisimide-based metallacage and fullerenes for efficient photoinduced charge separation
J. Mater. Chem. C, 2024, 12, 685-695
DOI: 10.1039/D3TC03412G
Keywords: Electron and energy transfer, Nanocages, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry

Somayyeh Sadat Afi Kheljani, Khadijeh Didehban, Mohammad Atai, Chen Zou, Saeid Ahmadjo, Montserrat Rodríguez-Pizarro, Naeimeh Bahri-Laleh, Albert Poater
In-situ photo-crosslinkable elastomer based on polyalphaolefin/halloysite nanohybrid
Journal of Colloid and Interface Science, 2024, 659, 751-766
DOI: 10.1016/j.jcis.2023.12.185
Keywords: Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Predictive Chemistry, Supramolecular chemistry

Arash Shams, Fereshteh Karkhaneh, Mehrsa Emami, HamidReza Teimoury, HosseinAli Khonakdar, Àngel Oliveras, Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater, Naeimeh Bahri-Laleh
Ziegler-Natta catalyst particle size control in propylene/α-olefin (co)polymerizations
Molecular Catalysis, 2024, 553, 113748-
DOI: 10.1016/j.mcat.2023.113748
Keywords: Organometallics, Regioselectivite functionalization, Sustainable Catalysis

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, [], ASAP-
DOI: 10.1038/s41557-023-01435-3
Keywords: Biocatalysis, Computational chemistry, Cycloaddition, Enzyme design, Reaction mechanisms

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, [], ASAP-
DOI: 10.1038/s44160-024-00507-7
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp, Reaction mechanisms

Yolanda Rusconi, Massimo Christian D’Alterio, Andrea Grillo, Albert Poater, Claudio De Rosa, Giovanni Talarico
The metal role on the activity and stereoselectivity of ring opening polymerization of racemic lactide promoted by Salen catalysts
Polymer, 2024, 292, 126639
DOI: 10.1016/j.polymer.2023.126639
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Regioselectivite functionalization

Nazanin Moeini, Hamidreza Teimoury, Mehrdad Salimi, Naeimeh Bahri-Laleh, Mohammad Joshaghani, Josep Duran, Albert Poater, Sergio Posada-Pérez
Influence of the reaction conditions on the Ziegler-Natta catalyzed ethylene polymerization: Kinetics and properties of the resulting polymers
Polymer, 2024, 293, 126640-
DOI: 10.1016/j.polymer.2023.126640
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Reaction mechanisms, Regioselectivite functionalization

AbdulRajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, JasonJ. 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
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis