Results: 981
Hima P, Michele Tomasini, Vageesh M, Albert Poater, Raju Dey
Access to Secondary Amines through Hydrogen Autotransfer Reaction Mediated by KOt Bu
Eur J Org Chem, 2024, [], ASAP-
DOI: 10.1002/ejoc.202301213Keywords: Computational chemistry, Joint Exp-Comp, Reaction mechanisms
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.3c13011Keywords: 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.4c00550Keywords: Aromaticity, Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms
Cong-Cong Shu, DariuszW. Szczepanik, Alvaro Muñoz-Castro, Miquel Solà, Zhong-Ming Sun
[K2 (Bi@Pd12 @Bi20 )]4– : An Endohedral Inorganic Fullerene with Spherical Aromaticity
J. Am. Chem. Soc., 2024, [], ASAP-
DOI: 10.1021/jacs.4c03024Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Spin states
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/D3TC03412GKeywords: 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.2023.12.185Keywords: 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.2023.113748Keywords: 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/s41557-023-01435-3Keywords: 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/s44160-024-00507-7Keywords: 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.2023.126639Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Regioselectivite functionalization