Publications

Authors: Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi

Journal of the American Chemical Society, 2020, 142, 30, 12954-12965

DOI: 10.1021/jacs.9b13768

Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes

Open-Circuit Voltage of Organic Photovoltaics: A Time-Dependent and Unrestricted DFT Study in a P3HT/PCBM Complex

Authors: J. Pablo Martínez, Miquel Solà

The Journal of Physical Chemistry A, 2020, 124, 7, 1300-1305

DOI: 10.1021/acs.jpca.9b10097

Keywords: Density Functional Theory, Electron and energy transfer, Endohedral fullerenes, Excited states, Photovoltaic materials

Bingel–Hirsch Addition of Diethyl Bromomalonate to Ion‐Encapsulated Fullerenes M@C60 (M=Ø, Li+, Na+, K+, Mg2+, Ca2+, and Cl−)

Authors: Pau Besalú‐Sala, Josep M. Luis, Miquel Solà

Chemistry – A European Journal, 2020, 26, 63, 14481-14487

DOI: 10.1002/chem.202003208

Keywords: Computational chemistry, Cycloaddition, Endohedral fullerenes, Fullerenes, Reaction mechanisms

2019

All‐Fullerene Electron Donor–Acceptor Conjugates

Authors: Marta Izquierdo, Benedikt Platzer, Anton J. Stasyuk, Olga A. Stasyuk, Alexander A. Voityuk, Sergio Cuesta, Miquel Solà, Dirk M. Guldi, Nazario Martín

Angewandte Chemie International Edition, 2019, 58, 21, 6932-6937

DOI: 10.1002/anie.201901863

Keywords: Cycloaddition, Electron and energy transfer, Endohedral fullerenes, Excited states, Fullerenes

Highly selective encapsulation and purification of U-based C78-EMFs within a supramolecular nanocapsule

Authors: Carles Fuertes-Espinosa, Jesse Murillo, Marco E. Soto, Maira R. Ceron, Roser Morales-Martínez, Antonio Rodríguez-Fortea, Josep M. Poblet, Luis Echegoyen, Xavi Ribas

Nanoscale, 2019, 11, 47, 23035-23041

DOI: 10.1039/c9nr07660c

Keywords: Confined space, Endohedral fullerenes, Fullerenes, Nanocages, Supramolecular chemistry

2018

Purification of Uranium‐based Endohedral Metallofullerenes (EMFs) by Selective Supramolecular Encapsulation and Release

Authors: Carles Fuertes‐Espinosa, Alejandra Gómez‐Torres, Roser Morales‐Martínez, Antonio Rodríguez‐Fortea, Cristina García‐Simón, Felipe Gándara, Inhar Imaz, Judith Juanhuix, Daniel Maspoch, Josep M. Poblet, Luis Echegoyen, Xavi Ribas

Angewandte Chemie International Edition, 2018, 57, 35, 11294-11299

DOI: 10.1002/anie.201806140

Keywords: Endohedral fullerenes, Fullerenes, Nanocages, Supramolecular chemistry

Reliable charge assessment on encapsulated fragment for endohedral systems

Authors: A. J. Stasyuk, M. Solà, A. A. Voityuk

Scientific Reports, 2018, 8, 1

DOI: 10.1038/s41598-018-21240-0

Keywords: Chemical bonding, Density Functional Theory, Endohedral fullerenes, Nanocages

2017

The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes

Authors: Marc Garcia-Borràs, Josep M. Luis, Miquel Solà, Sílvia Osuna

Inorganica Chimica Acta, 2017, 468, 38-48

DOI: 10.1016/j.ica.2017.07.044

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Endohedral fullerenes

Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60

Authors: Sara Vidal, Marta Izquierdo, Shamim Alom, Marc Garcia-Borràs, Salvatore Filippone, Sílvia Osuna, Miquel Solà, Richard J. Whitby, Nazario Martín

Chemical Communications, 2017, 53, 80, 10993-10996

DOI: 10.1039/c7cc05987f

Keywords: Computational chemistry, Confined space, Cycloaddition, Density Functional Theory, Endohedral fullerenes