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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/c8cp03737j
OpenAccess: –
Keywords: 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/C8CP06031B
OpenAccess: –
Keywords: 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/C7CP07656H
OpenAccess: –
Keywords: 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.2018.06.005
OpenAccess: –
Keywords: 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/s41598-018-21240-0
OpenAccess: –
Keywords: 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 Co^II and O₂
Chem. Commun., 2017, 53, 11782-11785
DOI: 10.1039/C7CC05904C
OpenAccess: –
Keywords: 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/C7CC05987F
OpenAccess: –
Keywords: 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.201702494
OpenAccess: –
Keywords: 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.7b04158
OpenAccess: –
Keywords: 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.25074
OpenAccess: –
Keywords: Aromaticity, Computational chemistry, Density Functional Theory