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Results: 73

Alessandra Cicolella, Massimo C. D’Alterio, Josep Duran, Sílvia Simon, Giovanni Talarico, Albert Poater
Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
Adv. Theory Simul., 2022, 5, 2100566
DOI: 10.1002/adts.202100566
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Simon Zank, JesúsManuel Fernández-García, Anton Stasyuk, Alexander Voityuk, Marcel Krug, Miquel Solà, Dirk Guldi, Nazario Martin
Initiating Electron Transfer in Doubly‐curved Nanographene Upon Supramolecular Complexation of C60
Angew. Chem. Int. Ed., 2022, 61, 1433-7851
DOI: 10.1002/anie.202112834
Keywords: Chemical bonding, Electron and energy transfer, Fullerenes, Supramolecular chemistry, Excited states

Zahra Asadi, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Sergio Posada-Pérez, Miquel Solà, Naeimeh Bahri-Laleh, Albert Poater
Lubricant hydrogenation over a functionalized clay‐based Pd catalyst: A combined computational and experimental study
Applied Organom Chemis, 2022, 36, ASAP-
DOI: 10.1002/aoc.6850
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Supramolecular chemistry

Gibu George, Sergio Posada-Pérez, Albert Poater, Miquel Solà
Density Functional Investigation of the Interaction of H2O with Spinel Li1-xMn2O4 Surfaces: Implications for Aqueous Li-ion Batteries
Applied Surface Science, 2022, [], 155822-
DOI: 10.1016/j.apsusc.2022.155822
Keywords: Chemical bonding, Density Functional Theory, Electron and energy transfer

Albert Poater
Never too late: Stereoselective alkyne semi-hydrogenation by Ir catalysis
Chem Catalysis, 2022, 2, 1245-1246
DOI: 10.1016/j.checat.2022.05.025
Keywords: Catalysis, Chemical bonding, Organometallics, Sustainable Catalysis

Michele Tomasini, Jin Zhang, Hui Zhao, Emili Besalú, Laura Falivene, Lucia Caporaso, Michal Szostak, Albert Poater
A predictive journey towardstrans -thioamides/amides
Chem. Commun., 2022, 58, 9950-9953
DOI: 10.1039/D2CC04228B
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Kamila Pruszkowska, Olga A. Stasyuk, Anna Zep, Adam Krówczyński, Rafal R. Sicinski, Miquel Solà, Michał K. Cyrański
Effect of Diamine Bridge on Reactivity of Tetradentate ONNO Nickel(II) Complexes
ChemPhysChem, 2022, 23, e202100741
DOI: 10.1002/cphc.202100741
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Excited states

Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà, Albert Poater
Ni(i )–TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization
Dalton Trans., 2022, 51, 12585-12595
DOI: 10.1039/d2dt01355j
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, High-valent metal complexes, Organometallics

Gibu George, Anton J. Stasyuk, Miquel Solà
Reactivity of the superhalogen/superalkali ion encapsulating C60 fullerenes
Dalton Trans., 2022, 51, 203-210
DOI: 10.1039/D1DT03577K
Keywords: Chemical bonding, Cycloaddition, Electron and energy transfer, Endohedral fullerenes, Photovoltaic materials

Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solà, Henrik Ottosson
Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D?
J. Am. Chem. Soc., 2022, 144, 8560-8576
DOI: 10.1021/jacs.1c13478
Keywords: Aromaticity, Chemical bonding, Fullerenes, Nanocages

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