Results: 320
Mayukh Bhadra, Therese Albert, Alicja Franke, Verena Josef, Ivana Ivanović-Burmazović, Marcel Swart, Pierre Moënne-Loccoz, Kenneth D. Karlin
Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono- and Dinitrosyl SpeciesEn Route to a Cupric Hyponitrite Intermediate
J. Am. Chem. Soc., 2023, 145, 2230-2242
DOI: 10.1021/jacs.2c09874Keywords: Computational chemistry, Reaction mechanisms, Spectroscopy, Homogeneous catalysis
Shiyi Yang, Xiang Yu, Yaxu Liu, Michele Tomasini, Lucia Caporaso, Albert Poater, Luigi Cavallo, CatherineS.J. Cazin, StevenP. Nolan, Michal Szostak
Suzuki–Miyaura Cross-Coupling of Amides by N–C Cleavage Mediated by Air-Stable, Well-Defined [Pd(NHC)(sulfide)Cl] Catalysts: Reaction Development, Scope, and Mechanism
J. Org. Chem., 2023, 88, 10858-10868
DOI: 10.1021/acs.joc.3c00912Keywords: Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Organometallics, Reaction mechanisms
Guillem Casadevall, Cristina Duran, Sílvia Osuna
AlphaFold2 and Deep Learning for Elucidating Enzyme Conformational Flexibility and Its Application for Design
JACS Au, 2023, 3, 1554-1562
DOI: 10.1021/jacsau.3c00188Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Method development
Eduardo Jaimes-Romano, Hugo Valdés, Simon Hernández-Ortega, Rosa Mollfulleda, Marcel Swart, David Morales-Morales
C–S Couplings Catalyzed by Ni(II) Complexes of the Type [(NHC)Ni(Cp)(Br)]
Journal of Catalysis, 2023, 426, 247-256
DOI: 10.1016/j.jcat.2023.07.001Keywords: Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms, Spin states
Samahe Sadjadi, Neda Abedian-Dehaghani, MajidM. Heravi, Xuemin Zhong, Peng Yuan, Josep Duran, Albert Poater, Naeimeh Bahri-Laleh
Clay-supported acidic ionic liquid as an efficient catalyst for conversion of carbohydrates to 5-hydroxymethylfurfural
Journal of Molecular Liquids, 2023, 382, 121847-
DOI: 10.1016/j.molliq.2023.121847Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis
Arshia Dehghani, S. Sadra Mohammad Nafari, Naeimeh Bahri-Laleh, Leila Moballegh, Samahe Sadjadi, Mehrsa Emami, Montserrat Rodríguez-Pizarro, Albert Poater
Nano-scaled halloysite-supported dicationic ionic liquids as effective additives in the production of low viscosity polyalphaolefin oils by AlCl3 co-initiator
Journal of Molecular Liquids, 2023, 391, 123373-
DOI: 10.1016/j.molliq.2023.123373Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Sustainable Catalysis
Reza Bazvand, Naeimeh Bahri-Laleh, Hossein Abedini, Mehdi Nekoomanesh, Albert Poater
Exploring microstructure of MgCl2·nEtOH adducts for Ziegler-Natta catalysts
Journal of Molecular Structure, 2023, 1291, 136098-
DOI: 10.1016/j.molstruc.2023.136098Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis
Hima P, Vageesh M, Michele Tomasini, Albert Poater, Raju Dey
Transition metal-free synthesis of 2-aryl quinazolines via alcohol dehydrogenation
Molecular Catalysis, 2023, 542, 113110-
DOI: 10.1016/j.mcat.2023.113110Keywords: Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis
Pau Font, Nikolaos V. Tzouras, Argyro T. Papastavrou, Georgios C. Vougioukalakis, Xavi Ribas
Novel NHC-Based Au(I) Complexes as Precursors of Highly Pure Au(0) Nuggets under Oxidative Conditions
Molecules, 2023, 28, 2302-
DOI: 10.3390/molecules28052302Keywords: Catalysis, High-valent metal complexes, Organometallics, Reaction mechanisms
Brandon J. Bloomer, Sean N. Natoli, Marc Garcia-Borràs, Jose H. Pereira, Derek B. Hu, Paul D. Adams, K. N. Houk, Douglas S. Clark, John F. Hartwig
Mechanistic and structural characterization of an iridium-containing cytochrome reveals kinetically relevant cofactor dynamics
Nat Catal, 2023, 6, 39-51
DOI: 10.1038/s41929-022-00899-9Keywords: Catalysis, Enzyme design