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2025

Electrostatic Fields Induce Accelerated Proton Coupled Electron Transfer Rates in Chlorophyll Model Compounds

Authors: Oscar Reid Kelly, Brendan Twamley, Marcel Swart, Aidan R. McDonald

Journal of the American Chemical Society, 2025, 147, 32, 29399-29412

DOI: 10.1021/jacs.5c09511

Keywords: Electron and energy transfer, Homogeneous catalysis, Joint Exp-Comp, Oxidation, Spectroscopy

Tailoring Spectral Response and First Hyperpolarizability of Aryl-Substituted BODIPY-Based ‘Push–Pull’ Chromophores: Influence of Medium and Structural Modifications

Authors: Anushree Dutta, Alex Iglesias-Reguant, Josep M. Luis, Ramprasad Misra, Nabanita Deb

The Journal of Physical Chemistry A, 2025, 129, 25, 5427-5437

DOI: 10.1021/acs.jpca.5c00383

Keywords: Computational chemistry, Electron and energy transfer, Excited states, Nonlinear optical properties, Spectroscopy

Surface engineering for enhanced perovskite solar cells: Fullerene-mediated trap state formation on CsPbI3 (001) surface

Authors: Gibu George, Dmitry I. Sharapa, Anton J. Stasyuk, Albert Poater, Miquel Solà, Sergio Posada-Pérez

Solar Energy Materials and Solar Cells, 2025, 283, 113441

DOI: 10.1016/j.solmat.2025.113441

Keywords: Electron and energy transfer, Non-covalent interactions, Photovoltaic materials

Unlocking the limitations of layered LiNiO2: Insights from DFT simulations on its viability as a cathode material for aqueous Lithium-ion batteries

Authors: Gibu George, Artur Brotons-Rufes, Albert Poater, Miquel Solà, Sergio Posada-Pérez

Journal of Power Sources, 2025, 625, 235650

DOI: 10.1016/j.jpowsour.2024.235650

Keywords: Electron and energy transfer, Nanomaterials

Enhancement of photoinduced reactive oxygen species generation in open-cage fullerenes

Authors: Cristina Castanyer, Çetin Çelik, Albert Artigas, Anna Roglans, Anna Pla-Quintana, Anton J. Stasyuk, Yoko Yamakoshi, Miquel Solà

Chemical Science, 2025, 16, 6, 2673-2681

DOI: 10.1039/d4sc05428h

Keywords: Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms, Spin states

2024

Photoinduced electron transfer in host–guest complexes of double nanohoops

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

Journal of Nanostructure in Chemistry, 2024, 14, 4, 293-306

DOI: 10.1007/s40097-022-00518-w

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

Photoinduced Selective B–H Activation of nido-Carboranes

Authors: Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel Solà, Hong Yan

Journal of the American Chemical Society, 2024, 146, 11, 7791-7802

DOI: 10.1021/jacs.4c00550

Keywords: Aromaticity, Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms

Unveiling Oxygen Evolution Reaction on LiCoO2 Cathode: Insights for the Development of High‐Performance Aqueous Lithium‐ion Batteries

Authors: Gibu George, Albert Poater, Miquel Solà, Sergio Posada‐Pérez

Batteries & Supercaps, 2024, 7, 2

DOI: 10.1002/batt.202300452

Keywords: Electron and energy transfer, Nanomaterials, Oxidation

Investigating Excited States and Absorption Spectra of the Poly-cyclopenta-dithiophene-benzothiadiazole Oligomers (Poly-CPDTBT)—A Theoretical Study

Authors: Jun Wang, Yuting Huang, Yajing Wang, Bo Durbeej, Lluís Blancafort

Molecules, 2024, 29, 22, 5348

DOI: 10.3390/molecules29225348

Keywords: Computational chemistry, Electron and energy transfer, Excited states, Photovoltaic materials

Photoinduced Electron Transfer in Inclusion Complexes of Carbon Nanohoops

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

Accounts of Chemical Research, 2024, 57, 1, 37-46

DOI: 10.1021/acs.accounts.3c00488

Keywords: Aromaticity, Electron and energy transfer, Excited states, Photovoltaic materials, Supramolecular chemistry

Host–guest complexes of perylene bisimide-based metallacage and fullerenes for efficient photoinduced charge separation

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

Journal of Materials Chemistry C, 2024, 12, 2, 685-695

DOI: 10.1039/d3tc03412g

Keywords: Electron and energy transfer, Nanocages, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry

2023

Effect of external electric fields in the charge transfer rates of donor–acceptor dyads: A straightforward computational evaluation

Authors: Pau Besalú-Sala, Alexander A. Voityuk, Josep M. Luis, Miquel Solà

The Journal of Chemical Physics, 2023, 158, 24

DOI: 10.1063/5.0148941

Keywords: Chemical bonding, Electron and energy transfer, Excited states, Method development, Photovoltaic materials

Excited State Processes in Supramolecular Complexes of Cyclic Dibenzopyrrolopyrrole Isomers with C60 Fullerene

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

Chemistry – A European Journal, 2023, 29, 35

DOI: 10.1002/chem.202300503

Keywords: Aromaticity, Electron and energy transfer, Excited states, Photovoltaic materials, Supramolecular chemistry

Density functional investigation of the interaction of H2O with spinel Li1-xMn2O4 surfaces: Implications for aqueous Li-ion batteries

Authors: Gibu George, Sergio Posada-Pérez, Albert Poater, Miquel Solà

Applied Surface Science, 2023, 612, 155822

DOI: 10.1016/j.apsusc.2022.155822

Keywords: Chemical bonding, Density Functional Theory, Electron and energy transfer

γ-graphynes with extended polyyne chains for efficient photoinduced electron transfer in complexes with fullerenes

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

Carbon, 2023, 215, 118460

DOI: 10.1016/j.carbon.2023.118460

Keywords: Electron and energy transfer, Excited states, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry

γ-graphyne: A promising electron acceptor for organic photovoltaics

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

Materials & Design, 2023, 225, 111526

DOI: 10.1016/j.matdes.2022.111526

Keywords: Electron and energy transfer, Excited states, Supramolecular chemistry

Aromaticity controls the excited-state properties of host–guest complexes of nanohoops

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

Nanoscale, 2023, 15, 3, 1221-1229

DOI: 10.1039/d2nr04037a

Keywords: Aromaticity, Electron and energy transfer, Excited states, Fullerenes, Supramolecular chemistry

A step towards rational design of carbon nanobelts with tunable electronic properties

Authors: G. George, O. A. Stasyuk, M. Solà, A. J. Stasyuk

Nanoscale, 2023, 15, 43, 17373-17385

DOI: 10.1039/d3nr04045c

Keywords: Aromaticity, Electron and energy transfer, Excited states, Photovoltaic materials, Supramolecular chemistry

Beryllium compounds for the carbon–halogen bond activation of phenyl halides: the role of non-innocent ligands

Authors: Daniel E. Trujillo-González, Gerardo González-García, J. Oscar C. Jiménez-Halla, Miquel Solà

Dalton Transactions, 2023, 52, 37, 13068-13078

DOI: 10.1039/d3dt02251j

Keywords: Electron and energy transfer, Excited states, Non-covalent interactions, Photovoltaic materials

2022

The Hunter Falls Prey: Photoinduced Oxidation of C60 in Inclusion Complex with Perfluorocycloparaphenylene

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

ChemPhysChem, 2022, 23, 16

DOI: 10.1002/cphc.202200226

Keywords: Electron and energy transfer, Fullerenes, Photochemistry, Photovoltaic materials, Supramolecular chemistry

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