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Results: 873

Walid Al Maksoud, Aya Saidi, ManojaK. Samantaray, Edy Abou-Hamad, Albert Poater, Samy Ould-Chikh, Xianrong Guo, Erjia Guan, Tao Ma, Bruce C. Gates, Jean-Marie Basset
Docking of tetra-methyl zirconium to the surface of silica: a well-defined pre-catalyst for conversion of CO₂ to cyclic carbonates
Chem. Commun., 2020, 56, 3528-3531
DOI: 10.1039/C9CC07383C
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Dymytrii Listunov, Ole Hammerich, Irving Caballero-Quintana, Albert Poater, Cécile Barthes, Carine Duhayon, Mie Højer Larsen, José-Luis Maldonado, Gabriel Ramos-Ortiz, MogensBrøndsted Nielsen, Valérie Maraval, Remi Chauvin
Core carbo-mer of an extended tetrathiafulvalene: redox-controlled reversible conversion to a carbo-benzenic dication
Chem. Eur. J., 2020, 26, 10707-10711
DOI: 10.1002/chem.202001700
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron and energy transfer, Excited states

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Triquinoline vs Fullerene based cycloparaphenylene ionic complexes. Comparison of photoinduced charge‐shift reactions.
Chem. Eur. J., 2020, 26, 10896-10902
DOI: 10.1002/chem.202002179
OpenAccess: –
Keywords: Electron and energy transfer, Fullerenes, Photovoltaic materials, Supramolecular chemistry

Dandan Chen, DariuszW. Szczepanik, Jun Zhu, Miquel Solà
Probing the Origin of Adaptive Aromaticity in 16‐Valence‐Electron Metallapentalenes
Chem. Eur. J., 2020, 26, 12902-12902
DOI: 10.1002/chem.202002918

Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Miquel Solà
Probing the origin of adaptive aromaticity in 16‐valence‐electron metallapentalenes
Chem. Eur. J., 2020, 26, 12964-12971
DOI: 10.1002/chem.202001830
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization, Excited states

Pau Besalú-Sala, Josep M. Luis, Miquel Solà
Bingel‐Hirsch Addition of Diethyl Bromomalonate to Ion‐Encapsulated Fullerene M@C60 (M = Ø, Li+, Na+, K+, Mg+2, Ca+2, and Cl‐)
Chem. Eur. J., 2020, 26, 14481-14487
DOI: 10.1002/chem.202003208
OpenAccess: –
Keywords: Computational chemistry, Cycloaddition, Endohedral fullerenes, Fullerenes, Reaction mechanisms

Miquel Solà, JesúsAntonio Luque-Urrutia, Albert Poater
Do carbon nano‐onions behave as nanoscopic Faraday cages? A comparison of the reactivity of C60, C240, C60@C240, Li+@C60, Li+@C240, and Li+@C60@C240
Chem. Eur. J., 2020, 26, 804-808
DOI: 10.1002/chem.201904650
OpenAccess: –
Keywords: Catalysis, Confined space, Fullerenes, Nanocages, Reaction mechanisms

Aya Saidi, ManojaK. Samantaray, Albert Poater, Mykyta Tretiakov, Luigi Cavallo, Jean-Marie Basset
Metathesis of Classical and Functionalized Olefins Catalyzed by Silica‐Supported Single‐Site Well‐Defined W and Mo Pre‐catalysts
ChemCatChem, 2020, 12, 6067-6075
DOI: 10.1002/cctc.202000897
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Abdul Rajjak Shaikh, Muhammad Ashraf, Turki AlMayef, Mohit Chawla, Albert Poater, Luigi Cavallo
Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations
Chemical Physics Letters, 2020, 745, 137239-
DOI: 10.1016/j.cplett.2020.137239
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Sustainable Catalysis

Olga A. Stasyuk, Miquel Solà, Marcel Swart, Célia Fonseca Guerra, Tadeusz Marek Krygowski, Halina Szatylowicz
Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
ChemPhysChem, 2020, 21, 2112-2126
DOI: 10.1002/cphc.202000434
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Supramolecular chemistry