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Results: 18

Verònica Postils, Mònica Rodríguez, Gerard Sabenya, Ana Conde, M.Mar Díaz-Requejo, Pedro J. Pérez, Miquel Costas, Miquel Solà, Josep M. Luis
Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization
ACS Catal., 2018, 8, 4313-4322
DOI: 10.1021/acscatal.7b03935
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Albert Artigas, Anna Pla-Quintana, Agustí Lledó, Anna Roglans, Miquel Solà
Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60: an Experimental and Theoretical Study
Chem. Eur. J., 2018, 24, 10653-10661
DOI: 10.1002/chem.201802298
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

AntonJ. Stasyuk, OlgaA. Stasyuk, Salvatore Filippone, Nazario Martin, Miquel Solà, AlexanderA. Voityuk
Stereocontrolled Photoinduced Electron Transfer in Metal-Fullerene Hybrids
Chem. Eur. J., 2018, 24, 13020-13025
DOI: 10.1002/chem.201802381
Keywords: Computational chemistry, Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes

Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, JosepM. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà
Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
Chem. Eur. J., 2018, 24, 9853-9859
DOI: 10.1002/chem.201800878
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization, Real-space analysis

Jordi Poater, Miquel Duran, Miquel Solà
Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons
Front. Chem., 2018, 6, ASAP-
DOI: 10.3389/fchem.2018.00561
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Verònica Postils, Maud Saint-André, Amy Timmins, Xiao-Xi Li, Yong Wang, Josep Luis, Miquel Solà, Sam de Visser
Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes
IJMS, 2018, 19, 1974-
DOI: 10.3390/ijms19071974
Keywords: Computational chemistry, Density Functional Theory, Enzyme design, Organometallics, Sustainable Catalysis

Yago García-Rodeja, Miquel Solà, Israel Fernández
Rationalizing the Regioselectivity of the Diels–Alder Biscycloaddition of Fullerenes
J. Org. Chem., 2018, 83, 3285-3292
DOI: 10.1021/acs.joc.8b00218
Keywords: Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Mauricio Rodríguez Mayorga, Mireia Via-Nadal, Miquel Solà, Jesus M. Ugalde, Xabier Lopez and Eduard Matito
Electron-Pair Distribution in Chemical Bond Formation
J. Phys. Chem. A, 2018, 122, 1916–1923
DOI: 10.1021/acs.jpca.7b12556
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Method development

Gerard Pareras, Marcin Palusiak, Miquel Duran, Miquel Solà and Silvia Simon
Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-hydroxybenzaldehyde by Substitution in the Aromatic Ring
J. Phys. Chem. A, 2018, 122, 2279–2287
DOI: 10.1021/acs.jpca.7b12066
Keywords: Aromaticity, Chemical bonding, Density Functional Theory

JuanPablo Martínez, María Vizuete, LuisM. Arellano, Albert Poater, F.Matthias Bickelhaupt, Fernando Langa, Miquel Solà
Regioselectivity of the Pauson–Khand reaction in single-walled carbon nanotubes
Nanoscale, 2018, 10, 15078-15089
DOI: 10.1039/C8NR03480J
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nanocages, Organometallics

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