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Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi
Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M3 N@C80 (M = Y, Gd)
J. Am. Chem. Soc., 2020, 142, 12954-12965
DOI: 10.1021/jacs.9b13768
Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes

Jordi Poater, Clara Viñas, Ines Bennour, Sílvia Escayola, Miquel Solà, Francesc Teixidor
Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes
J. Am. Chem. Soc., 2020, 142, 9396-9407
DOI: 10.1021/jacs.0c02228
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Organometallics, Nanocages

Anton L. Shatsauskas, Tatyana E. Mamonova, Anton J. Stasyuk, Sergey A. Chernenko, Pavel A. Slepukhin, Anastasia S. Kostyuchenko, Alexander S. Fisyuk
Rearrangement of 7-Aryloxazolo[5,4-b ]pyridines to Benzo[c ][1,7]naphthyridine-4(3H )-ones and Thieno[3,2-c ][1,7]naphthyridine-6(7H )-ones
J. Org. Chem., 2020, 85, 10072-10082
DOI: 10.1021/acs.joc.0c01299
Keywords: Computational chemistry

Olga A. Stasyuk, Anton J. Stasyuk, Alexander A. Voityuk, Miquel Solà
Covalent functionalization of single-walled carbon nanotubes by Bingel reaction for building charge-transfer complexes
J. Org. Chem., 2020, 85, 11721–11731
DOI: 10.1021/acs.joc.0c01384
Keywords: Computational chemistry, Cycloaddition, Excited states, Photovoltaic materials, Photochemistry

Martí Gimferrer, Massimo Christian D’Alterio, Giovanni Talarico, Yasunori Minami, Tamejiro Hiyama, Albert Poater
Allyl Monitorization of the Regioselective Pd-Catalyzed Annulation of Alkylnyl Aryl Ethers Leading to Bismethylenechromanes
J. Org. Chem., 2020, 85, 12262-12269
DOI: 10.1021/acs.joc.0c01503
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Clève Dionel Mboyi, Albert Poater, Jordi Poater, Carine Duhayon, Remi Chauvin
Cyclopropenylidenephosphoranes: Rearrangement to Azetidinylidene-Methylphosphoniums
J. Org. Chem., 2020, 85, 7452–7458
DOI: 10.1021/acs.joc.0c00847
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

J. Pablo Martínez, Miquel Solà
Open-Circuit Voltage of Organic Photovoltaics: A Time-Dependent and Unrestricted DFT Study in a P3HT/PCBM Complex
J. Phys. Chem. A, 2020, 124, 1300-1305
DOI: 10.1021/acs.jpca.9b10097
Keywords: Density Functional Theory, Electron and energy transfer, Endohedral fullerenes, Excited states, Photovoltaic materials

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Electron Transfer in Li+ -Doped Zn-Porphyrin–[10]CPP⊃Fullerene Junction. Charge-Separated Bands with Opposite Response to Polar Environment
J. Phys. Chem. B, 2020, 124, 9095-9102
DOI: 10.1021/acs.jpcb.0c05204
Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials, Photochemistry

Borys Ośmiałowski, Elizaveta F. Petrusevich, Magda A. Antoniak, Izabela Grela, Mohammed A. Bin Jassar, Marcin Nyk, Josep M. Luis, Beata Jędrzejewska, Robert Zaleśny, Denis Jacquemin
Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes
J. Phys. Chem. Lett., 2020, 11, 5920-5925
DOI: 10.1021/acs.jpclett.0c01438
Keywords: Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

Albert Poater
Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity
J. Phys. Chem. Lett., 2020, 11, 6262-6265
DOI: 10.1021/acs.jpclett.0c01828
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

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