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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

Aromaticity of Osmaacenes in Their Lowest-Lying Singlet and Triplet States

Authors: Slavko Radenković, Miquel Solà

Inorganic Chemistry, 2023, 62, 24, 9578-9588

DOI: 10.1021/acs.inorgchem.3c01029

Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening

Authors: Elizaveta F. Petrusevich, Manon H. E. Bousquet, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny

Journal of Chemical Theory and Computation, 2023, 19, 8, 2304-2315

DOI: 10.1021/acs.jctc.2c01285

Keywords: Computational chemistry, Excited states, Machine learning, Method development, Spectroscopy

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

Single─Not Double─3D-Aromaticity in an Oxidized Closo Icosahedral Dodecaiodo-Dodecaborate Cluster

Authors: Jordi Poater, Sílvia Escayola, Albert Poater, Francesc Teixidor, Henrik Ottosson, Clara Viñas, Miquel Solà

Journal of the American Chemical Society, 2023, 145, 41, 22527-22538

DOI: 10.1021/jacs.3c07335

Keywords: Aromaticity, Chemical bonding, Excited states, Nanomaterials

Electronic properties and redox chemistry ofN-confused metalloporphyrins

Authors: Frederico F. Martins, Marcel Swart

Journal of Porphyrins and Phthalocyanines, 2023, 27, 07n10, 1320-1329

DOI: 10.1142/s1088424623500918

Keywords: Excited states, High-valent metal complexes, Spectroscopy, Spin states

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

Excited‐state aromaticity and antiaromaticity special issue

Authors: Henrik Ottosson, Bo Durbeej, Miquel Solà

Journal of Physical Organic Chemistry, 2023, 36, 1

DOI: 10.1002/poc.4468

Keywords: Aromaticity, Excited states

In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives

Authors: Sílvia Escayola, Nathalie Proos Vedin, Albert Poater, Henrik Ottosson, Miquel Solà

Journal of Physical Organic Chemistry, 2023, 36, 1

DOI: 10.1002/poc.4447

Keywords: Aromaticity, Chemical bonding, Excited states

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

Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment

Authors: Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2023, 25, 44, 30193-30197

DOI: 10.1039/d3cp04276f

Keywords: Computational chemistry, Excited states, Method development, Spectroscopy

2022

Through-Space Interaction of Tetraphenylethylene: What, Where, and How

Authors: Junkai Liu, Haoke Zhang, Lianrui Hu, Jun Wang, Jacky W. Y. Lam, Lluís Blancafort, Ben Zhong Tang

Journal of the American Chemical Society, 2022, 144, 17, 7901-7910

DOI: 10.1021/jacs.2c02381

Keywords: Excited states

Initiating Electron Transfer in Doubly Curved Nanographene Upon Supramolecular Complexation of C60

Authors: Simon Zank, Jesús M. Fernández‐García, Anton J. Stasyuk, Alexander A. Voityuk, Marcel Krug, Miquel Solà, Dirk M. Guldi, Nazario Martín

Angewandte Chemie International Edition, 2022, 61, 7

DOI: 10.1002/anie.202112834

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

Mechanistic Insights into the Oxidative and Reductive Quenching Cycles of Transition Metal Photoredox Catalysts through Effective Oxidation State Analysis

Authors: Edinson Medina, Christian Sandoval-Pauker, Pedro Salvador, Balazs Pinter

Inorganic Chemistry, 2022, 61, 47, 18923-18933

DOI: 10.1021/acs.inorgchem.2c02945

Keywords: Chemical bonding, Excited states, Real-space analysis

Particle on a Ring Model for Teaching the Origin of the Aromatic Stabilization Energy and the Hückel and Baird Rules

Authors: Miquel Solà, F. Matthias Bickelhaupt

Journal of Chemical Education, 2022, 99, 10, 3497-3501

DOI: 10.1021/acs.jchemed.2c00523

Keywords: Aromaticity, Chemical bonding, Excited states

Effect of Diamine Bridge on Reactivity of Tetradentate ONNO Nickel(II) Complexes

Authors: Kamila Pruszkowska, Olga A. Stasyuk, Anna Zep, Adam Krówczyński, Rafal R. Sicinski, Miquel Solà, Michał K. Cyrański

ChemPhysChem, 2022, 23, 2

DOI: 10.1002/cphc.202100741

Keywords: Catalysis, Chemical bonding, Excited states, Organometallics, Reaction mechanisms

Nitrogen-doped molecular bowls as electron donors in photoinduced electron transfer reactions

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

Nanoscale Advances, 2022, 4, 9, 2180-2188

DOI: 10.1039/d2na00150k

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

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