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Publications
Results: 1856
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.3c13011OpenAccess: –Keywords: Biocatalysis, Computational chemistry, Cycloaddition, Enzyme design
Najoua Choukairi Afailal, Margarida Borrell, Marco Cianfanelli, Miquel Costas
Dearomativesyn -Dihydroxylation of Naphthalenes with a Biomimetic Iron Catalyst
J. Am. Chem. Soc., 2024, 146, 240-249
DOI: 10.1021/jacs.3c08565OpenAccess: LinkKeywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Reaction mechanisms, Sustainable Catalysis
Valentina Iannace, Clara Sabrià, Youzhi Xu, Maxvon Delius, Inhar Imaz, Daniel Maspoch, Ferran Feixas, Xavi Ribas
Regioswitchable Bingel Bis-Functionalization of Fullerene C70 via Supramolecular Masks
J. Am. Chem. Soc., 2024, 146, 5186-5194
DOI: 10.1021/jacs.3c10808OpenAccess: LinkKeywords: Confined space, Cycloaddition, Molecular Dynamics interactions, Nanocages, Regioselectivite functionalization
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, 146, 7791-7802
DOI: 10.1021/jacs.4c00550OpenAccess: –Keywords: Aromaticity, Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms
Marco Galeotti, Massimo Bietti, Miquel Costas
Catalyst and Medium Control over Rebound Pathways in Manganese-Catalyzed Methylenic C–H Bond Oxidation
J. Am. Chem. Soc., 2024, 146, 8904-8914
DOI: 10.1021/jacs.3c11555OpenAccess: LinkKeywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Reaction mechanisms, Regioselectivite functionalization
Matteo Castelli, Filippo Marchetti, Sílvia Osuna, A. Sofia F. Oliveira, AdrianJ. Mulholland, Stefano A. Serapian, Giorgio Colombo
Decrypting Allostery in Membrane-Bound K-Ras4B Using ComplementaryIn Silico Approaches Based on Unbiased Molecular Dynamics Simulations
J. Am. Chem. Soc., 2024, 146, 901-919
DOI: 10.1021/jacs.3c11396OpenAccess: LinkKeywords: Biocatalysis, Enzyme design
Pedro Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, M. Gimferrer
APOST-3D: Chemical concepts from wavefunction analysis
J. Chem. Phys., 2024, 160, 172502
DOI: 10.1063/5.0206187OpenAccess: –Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis
Sebastian P. Sitkiewicz, RubénR. Ferradás, Eloy Ramos-Cordoba, Robert Zaleśny, Eduard Matito, Josep M. Luis
Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?
J. Chem. Theory Comput., 2024, 20, 3144-3153
DOI: 10.1021/acs.jctc.3c01339OpenAccess: LinkKeywords: Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy
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/D3TC03412GOpenAccess: –Keywords: Electron and energy transfer, Nanocages, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry
O. A. Stasyuk, A. J. Stasyuk, Miquel Solà, A. A. Voityuk
Photoinduced electron transfer in host–guest complexes of double nanohoops
J. Nanostruct Chem., 2024, 14, 293-306
DOI: 10.1007/s40097-022-00518-wOpenAccess: LinkKeywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials, Supramolecular chemistry