Results: 471
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.9b10097Keywords: 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.0c05204Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials, Photochemistry
Rafael Islas, Diego Inostroza, David Arias-Olivares, Bernardo Zúñiga-Gutiérrez, Jordi Poater, Miquel Solà
Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon
Phys. Chem. Chem. Phys., 2020, 22, 12245-12259
DOI: 10.1039/D0CP01844AKeywords: Aromaticity, Chemical bonding, Electron delocalization
Halina Szatylowicz, Paulina H. Marek, Olga A. Stasyuk, Tadeusz M. Krygowski, Miquel Solà
Substituted adenine quartets: interplay between substituent effect, hydrogen bonding, and aromaticity
RSC Adv., 2020, 10, 23350-23358
DOI: 10.1039/d0ra04585cKeywords: Aromaticity, Chemical bonding, Supramolecular chemistry
Halina Szatylowicz, Olga A. Stasyuk, Miquel Solà, Tadeusz M. Krygowski
Aromaticity of nucleic acid bases
WIREs Comput Mol Sci, 2020, 11, e1509
DOI: 10.1002/wcms.1509Keywords: Aromaticity, Chemical bonding, Electron delocalization
Sílvia Escayola, Marc Callís, Albert Poater, Miquel Solà
Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s
ACS Omega, 2019, 4, 10845-10853
DOI: 10.1021/acsomega.9b00916Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states
Marta Izquierdo, Benedikt Platzer, Anton J. Stasyuk, Olga A. Stasyuk, Alexander A. Voityuk, Sergio Cuesta, Miquel Solà, Dirk M. Guldi, Nazario Martín
All-Fullerene Electron Donor-Acceptor Conjugates
Angew. Chem. Int. Ed., 2019, 58, 6932-6937
DOI: 10.1002/anie.201901863Keywords: Cycloaddition, Electron and energy transfer, Endohedral fullerenes, Excited states, Fullerenes
Sangeeta Yadav, Ouissam ElkBakouri, Kjell Jorner, Hui Tong, Christian Dahlstrand, Miquel Solà, Henrik Ottosson
Exploiting the Aromatic Chameleon Character of Fulvenes for Computational Design of Baird‐Aromatic Triplet Ground State Compounds
Chem. Asian J., 2019, 14, 1870-1878
DOI: 10.1002/asia.201801821Keywords: Aromaticity, Density Functional Theory, Electron delocalization, Excited states, Photochemistry
Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Hypsochromic solvent shift of the charge separation band in ionic donor-acceptor Li+ @C60 ⊂[10]CPP
Chem. Commun., 2019, 55, 11195-11198
DOI: 10.1039/C9CC05787KKeywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry
Jordi Poater, Miquel Solà
Open-shell jellium aromaticity in metal clusters
Chem. Commun., 2019, 55, 5559-5562
DOI: 10.1039/C9CC02067EKeywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory