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2020

Probing the Origin of Adaptive Aromaticity in 16‐Valence‐Electron Metallapentalenes

Authors: Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Miquel Solà

Chemistry – A European Journal, 2020, 26, 57, 12964-12971

DOI: 10.1002/chem.202001830

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization, Excited states

Electron Transfer in a Li+-Doped Zn-Porphyrin–[10]CPP⊃Fullerene Junction and Charge-Separated Bands with Opposite Response to Polar Environments

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

The Journal of Physical Chemistry B, 2020, 124, 41, 9095-9102

DOI: 10.1021/acs.jpcb.0c05204

Keywords: Electron and energy transfer, Excited states, Fullerenes, Photochemistry, Photovoltaic materials

Photoinduced electron transfer in nanotube⊃C70 inclusion complexes: phenine vs. nanographene nanotubes

Authors: Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk

Chemical Communications, 2020, 56, 83, 12624-12627

DOI: 10.1039/d0cc04261g

Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials

Cyclo[18]carbon: the smallest all-carbon electron acceptor

Authors: Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk

Chemical Communications, 2020, 56, 3, 352-355

DOI: 10.1039/c9cc08399e

Keywords: Density Functional Theory, Electron and energy transfer, Electron delocalization, Excited states, Photochemistry

All-metal Baird aromaticity

Authors: Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Miquel Solà

Chemical Communications, 2020, 56, 83, 12522-12525

DOI: 10.1039/d0cc05586g

Keywords: Aromaticity, Chemical bonding, Excited states, Organometallics

An nπ* gated decay mediates excited-state lifetimes of isolated azaindoles

Authors: Iker Lamas, Raúl Montero, Virginia Martínez-Martínez, Asier Longarte, Lluís Blancafort

Physical Chemistry Chemical Physics, 2020, 22, 33, 18639-18645

DOI: 10.1039/d0cp02635b

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

2019

Computational Photochemistry

Authors: Denis Jacquemin, Lluís Blancafort, Young Min Rhee

ChemPhotoChem, 2019, 3, 9, 664-665

DOI: 10.1002/cptc.201900204

Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Potential‐Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation‐Induced Emission and Switch Behavior

Authors: Wei‐Lu Ding, Xing‐Liang Peng, Gang‐Long Cui, Ze‐Sheng Li, Lluís Blancafort, Quan‐Song Li

ChemPhotoChem, 2019, 3, 9, 814-824

DOI: 10.1002/cptc.201900112

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms

Photoinduced Charge Shift in Li+-Doped Giant Nested Fullerenes

Authors: Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk

The Journal of Physical Chemistry C, 2019, 123, 27, 16525-16532

DOI: 10.1021/acs.jpcc.9b02354

Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry

Picosecond Switchable Azo Dyes

Authors: Jaume Garcia‐Amorós, Benjamin Maerz, Marta Reig, Alba Cuadrado, Lluís Blancafort, Elena Samoylova, Dolores Velasco

Chemistry – A European Journal, 2019, 25, 32, 7726-7732

DOI: 10.1002/chem.201900796

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms

Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s

Authors: Sílvia Escayola, Marc Callís, Albert Poater, Miquel Solà

ACS Omega, 2019, 4, 6, 10845-10853

DOI: 10.1021/acsomega.9b00916

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

Effects of Intra- and Intermolecular Hydrogen Bonding on O–H Bond Photodissociation Pathways of a Catechol Derivative

Authors: Christopher Grieco, Alex T. Hanes, Lluís Blancafort, Bern Kohler

The Journal of Physical Chemistry A, 2019, 123, 25, 5356-5366

DOI: 10.1021/acs.jpca.9b04573

Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Is Excited‐State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π‐Electron Heterocycles?

Authors: Josene Toldo, Ouissam El Bakouri, Miquel Solà, Per‐Ola Norrby, Henrik Ottosson

ChemPlusChem, 2019, 84, 6, 712-721

DOI: 10.1002/cplu.201900066

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

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

Exploiting the Aromatic Chameleon Character of Fulvenes for Computational Design of Baird‐Aromatic Triplet Ground State Compounds

Authors: Sangeeta Yadav, Ouissam El Bakouri, Kjell Jorner, Hui Tong, Christian Dahlstrand, Miquel Solà, Henrik Ottosson

Chemistry – An Asian Journal, 2019, 14, 10, 1870-1878

DOI: 10.1002/asia.201801821

Keywords: Aromaticity, Density Functional Theory, Electron delocalization, Excited states, Photochemistry

Exploring Potential Energy Surfaces for Aggregation‐Induced Emission—From Solution to Crystal

Authors: Rachel Crespo‐Otero, Quansong Li, Lluís Blancafort

Chemistry – An Asian Journal, 2019, 14, 6, 700-714

DOI: 10.1002/asia.201801649

Keywords: Computational chemistry, Excited states, Photochemistry

Peculiar Photoinduced Electron Transfer in Porphyrin–Fullerene Akamptisomers

Authors: Antony J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk

Chemistry – A European Journal, 2019, 25, 10, 2577-2585

DOI: 10.1002/chem.201804999

Keywords: Density Functional Theory, Electron and energy transfer, Electron delocalization, Excited states, Fullerenes

Intermolecular Hydrogen Bonding Modulates O‐H Photodissociation in Molecular Aggregates of a Catechol Derivative

Authors: Christopher Grieco, Forrest R. Kohl, Yuyuan Zhang, Sangeetha Natarajan, Lluís Blancafort, Bern Kohler

Photochemistry and Photobiology, 2019, 95, 1, 163-175

DOI: 10.1111/php.13035

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

Hypsochromic solvent shift of the charge separation band in ionic donor–acceptor Li+@C60⊂[10]CPP

Authors: Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk

Chemical Communications, 2019, 55, 75, 11195-11198

DOI: 10.1039/c9cc05787k

Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry

Photoinduced electron transfer and unusual environmental effects in fullerene–Zn-porphyrin–BODIPY triads

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

Physical Chemistry Chemical Physics, 2019, 21, 45, 25098-25107

DOI: 10.1039/c9cp04104d

Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry

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