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Publications
Results: 146
Long Van Duong, Eduard Matito, Miquel Solà, Hadi Behzadi, Mohammad Jafar Momeni, Minh Tho Nguyen
The electronic structure and stability of germanium tubes Ge30 H12 and Ge33 H12
Phys. Chem. Chem. Phys., 2018, 20, 23467-23479
DOI: 10.1039/c8cp03737jKeywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Nanocages
Yago García-Rodeja, Miquel Solà, Israel Fernández
Influence of the charge on the reactivity of azafullerenes
Phys. Chem. Chem. Phys., 2018, 20, 28011-28018
DOI: 10.1039/C8CP06031BKeywords: Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms
Mohit Chawla, Albert Poater, Pau Besalú-Sala, Kanav Kalra, Romina Oliva, Luigi Cavallo
Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties
Phys. Chem. Chem. Phys., 2018, 20, 7676-7685
DOI: 10.1039/C7CP07656HKeywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity
Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo
Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization
Progress in Polymer Science, 2018, 84, 89-114
DOI: 10.1016/j.progpolymsci.2018.06.005Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms
Anton J. Stasyuk, Miquel Solà, Alexander A. Voityuk
Reliable charge assessment on encapsulated fragment for endohedral systems
Sci. Rep., 2018, SR 8, Article Number 2882
DOI: 10.1038/s41598-018-21240-0Keywords: Chemical bonding, Density Functional Theory, Endohedral fullerenes, Nanocages
Teresa Corona, Sandeep K. Padamati, Ferran Acuña-Parés, Carole Duboc, Wesley R. Browneb, Anna Company
Trapping of superoxido cobalt and peroxido dicobalt species formed reversibly from CoII and O2
Chem. Commun., 2017, 53, 11782-11785
DOI: 10.1039/C7CC05904CKeywords: High-valent metal complexes, Oxidation, Spectroscopy, Density Functional Theory, Reaction mechanisms
Sara Vidal, Marta Izquierdo, Shamim Alom, Marc Garcia-Borràs, Salvatore Filippone, Sílvia Osuna, Miquel Solà, Richard J. Whitby, Nazario Martín
Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60
Chem. Commun., 2017, 10993-10996 , 53
DOI: 10.1039/C7CC05987FKeywords: Computational chemistry, Confined space, Cycloaddition, Density Functional Theory, Endohedral fullerenes
Albert Artigas, Agustí Lledó, Anna Pla-Quintana, Anna Roglans, Miquel Solà
A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst
Chem. Eur. J., 2017, 23, 5067–15072
DOI: 10.1002/chem.201702494Keywords: Catalysis, Computational chemistry, Density Functional Theory, Fullerenes, Organometallics
Sandeep K. Padamati, Davide Angelone, Apparao Draksharapu, Gloria Primi, David James Martin, Moniek Tromp, Marcel Swart, Wesley R. Browne
Transient Formation and Reactivity of a High Valent Nickel(IV) Oxido Complex
J. Am. Chem. Soc., 2017, 139, 8718-8724
DOI: 10.1021/jacs.7b04158Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis
Miquel Torrent-Sucarrat, Sara Navarro, Fernando P. Cossío, Josep M. Anglada, Josep M. Luis
Relevance of the DFT method to study expanded porphyrins with different topologies
J. Comput. Chem., 2017, 38, 2819-2828
DOI: 10.1002/jcc.25074Keywords: Aromaticity, Computational chemistry, Density Functional Theory