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Results: 1865

Torsten Beweries, MichaelR. Buchmeiser, FrancesE. Bugden, NeilR. Champness, Basheer Chanbasha, Miquel Costas, Jorge Echeverria, Odile Eisenstein, Calum Ferguson, JoeC. Goodall, Rafael Gramage-Doria, Mark Greenhalgh, Matthew Gyton, Rens Ham, Pierre Kennepohl, Bartosz Lewandowski, Wei-Chun Liu, StuartA. Macgregor, KamranT. Mahmudov, Eva Meeus, Josh Morris, Pinkie Ntola, TatjanaN. Parac-Vogt, RobinN. Perutz, Albert Poater, David Powers, Paul R. Raithby, Joost N. H. Reek, Imogen Riddell, Thomas R. Ward, Andrew S. Weller, Helma Wennemers
Make – underpinning concepts of the synthesis of systems where non-covalent interactions are important: general discussion
Faraday Discuss., 2023, 244, 434-454
DOI: 10.1039/D3FD90012F
OpenAccess: –
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Non-covalent interactions, Organometallics

Arnau Vicens, Laia Vicens, Giorgio Olivo, Osvaldo Lanzalunga, Stefano Di Stefano, Miquel Costas
Site-selective methylene C-H oxidation of an alkyl diamine enabled by supramolecular recognition using a bioinspired manganese catalyst
Faraday Discuss., 2023, 244, 51-61
DOI: 10.1039/D2FD00177B
OpenAccess: –
Keywords: Catalysis, Oxidation, Reaction mechanisms, Supramolecular chemistry, Sustainable Catalysis

Torsten Beweries, MichaelR. Buchmeiser, NeilR. Champness, Miquel Costas, Anne Duhme-Klair, Jorge Echeverría, Odile Eisenstein, CalumT.J. Ferguson, JoeC. Goodall, Rafael Gramage-Doria, Matthew Gyton, Rens Ham, Sonja Herres-Pawlis, ChloeL. Johnson, Pierre Kennepohl, Bartosz Lewandowski, PimR. Linnebank, StuartA. Macgregor, KamranT. Mahmudov, Eva Meeus, Miquel Navarro, Pinkie Ntola, TatjanaN. Parac-Vogt, RobinN. Perutz, Albert Poater, DavidC. Powers, Sonja Pullen, PaulR. Raithby, JoostN.H. Reek, ThomasR. Ward, AndrewS. Weller, Helma Wennemers
Manipulate – techniques to manipulate the surroundings of a synthetic catalyst to control activity and selectivity: general discussion
Faraday Discuss., 2023, 244, 96-118
DOI: 10.1039/D3FD90013D
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Qin Zhu, Shuwen Chen, Dandan Chen, Lu Lin, Kui Xiao, Liang Zhao, Miquel Solà, Jun Zhu
The application of aromaticity and antiaromaticity to reaction mechanisms
Fundamental Research, 2023, 3, 926-938
DOI: 10.1016/j.fmre.2023.04.004
OpenAccess: Link
Keywords: Aromaticity, Cycloaddition, Fullerenes, Reaction mechanisms

Ramon Carbó-Dorca
On the Geometrical Structure of Natural Numbers
GJSFR, 2023, [], 15-38
DOI: 10.34257/LJRSVOL23IS6PG15
OpenAccess: Link
Keywords: Molecular similarity

Tharinee Theerathanagorn, Anna Vidal-López, Aleix Comas-Vives, Albert Poater, Valerio D′ Elia
Cycloaddition of CO₂ to epoxides “around water”: a strategy to apply and recycle efficient water-soluble bio-based organocatalysts in biphasic media
Green Chem., 2023, 25, 4336-4349
DOI: 10.1039/D2GC04589C
OpenAccess: –
Keywords: Chemical bonding, Homogeneous catalysis, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Ignacio Sancho, Marta Navarro, Marc Montilla, Pedro Salvador, Cristina Santamaría, Josep M. Luis, Alberto Hernán-Gómez
Ti(III) Catalysts for CO₂ /Epoxide Copolymerization at Unusual Ambient Pressure Conditions
Inorg. Chem., 2023, 62, 14873-14887
DOI: 10.1021/acs.inorgchem.3c01249
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

JesúsAntonio Luque-Urrutia, Thalía Ortiz-García, Miquel Solà, Albert Poater
Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling
Inorganics, 2023, 11, 88-
DOI: 10.3390/inorganics11020088
OpenAccess: Link
Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Rubén Álvarez-Yebra, Ricard López-Coll, Núria Clos-Garrido, David Lozano, Agustí Lledó
Calix[5]arene Self-Folding Cavitands: a New Family of Bio‐Inspired Receptors with Enhanced Induced Fit Behavior
Israel Journal of Chemistry, 2023, 64, e202300077
DOI: 10.1002/ijch.202300077
OpenAccess: Link
Keywords: Confined space, Molecular Dynamics interactions, Non-covalent interactions, Supramolecular chemistry

Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada
Cage‐size effects on the encapsulation ofP by fullerenes
J Comput Chem, 2023, 44, 268-277
DOI: 10.1002/jcc.26884
OpenAccess: Link
Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis