Works matching AU Solà, Miquel

Results: 178

Aromaticity and Magnetic Behavior in Benzenoids: Unraveling Ring Current Combinations.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302415

By:

Leyva‐Parra, Luis;
Pino‐Rios, Ricardo;
Inostroza, Diego;
Solà, Miquel;
Alonso, Mercedes;
Tiznado, William

Publication type:

Article

Pioneering the Power of Twin Bonds in a Revolutionary Double Bond Formation. Unveiling the True Identity of o‐Carboryne as o‐Carborene.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 69, p. 1, doi. 10.1002/chem.202302448

By:

Poater, Jordi;
Viñas, Clara;
Escayola, Sílvia;
Solà, Miquel;
Teixidor, Francesc

Publication type:

Article

Redox Activity of IrIII Complexes with Multidentate Ligands Based on Dipyrido‐Annulated N‐Heterocyclic Carbenes: Access to High Valent and High Spin State with Carbon Donors.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 63, p. 1, doi. 10.1002/chem.202302303

By:

Nakanishi, Kazuki;
Lugo‐Fuentes, Leonardo I.;
Manabe, Jun;
Guo, Ronghao;
Kikkawa, Soichi;
Yamazoe, Seiji;
Komaguchi, Kenji;
Kume, Shoko;
Szczepanik, Dariusz W.;
Solà, Miquel;
Jimenez‐Halla, J. Oscar C.;
Nishihara, Sadafumi;
Kubo, Kazuyuki;
Nakamoto, Masaaki;
Yamamoto, Yohsuke;
Mizuta, Tsutomu;
Shang, Rong

Publication type:

Article

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

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 35, p. 1, doi. 10.1002/chem.202300503

By:

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

Publication type:

Article

A Non Expected Alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 28, p. 1, doi. 10.1002/chem.202300193

By:

Heitkämper, Juliane;
Posada‐Pérez, Sergio;
Escayola, Sílvia;
Solà, Miquel;
Kästner, Johannes;
Poater, Albert

Publication type:

Article

Predictive Catalysis in Olefin Metathesis with Ru‐based Catalysts with Annulated C60 Fullerenes in the N‐heterocyclic Carbenes.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 72, p. 18074, doi. 10.1002/chem.202100840

By:

Pablo Martínez, Juan;
Solà, Miquel;
Poater, Albert

Publication type:

Article

[10]CPP‐Based Inclusion Complexes of Charged Fulleropyrrolidines. Effect of the Charge Location on the Photoinduced Electron Transfer.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 34, p. 8737, doi. 10.1002/chem.202005516

By:

Stasyuk, Olga A.;
Stasyuk, Anton J.;
Solà, Miquel;
Voityuk, Alexander A.

Publication type:

Article

Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with Its π‐Aromatic Circuits.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 2, p. 802, doi. 10.1002/chem.202004322

By:

Chen, Dandan;
Szczepanik, Dariusz W.;
Zhu, Jun;
Muñoz‐Castro, Alvaro;
Solà, Miquel

Publication type:

Article

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

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 63, p. 14481, doi. 10.1002/chem.202003208

By:

Besalú‐Sala, Pau;
Luis, Josep M.;
Solà, Miquel

Publication type:

Article

Front Cover: Probing the Origin of Adaptive Aromaticity in 16‐Valence‐Electron Metallapentalenes (Chem. Eur. J. 57/2020).

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 57, p. 12898, doi. 10.1002/chem.202002917

By:

Chen, Dandan;
Szczepanik, Dariusz W.;
Zhu, Jun;
Solà, Miquel

Publication type:

Article

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

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 57, p. 12902, doi. 10.1002/chem.202002918

By:

Chen, Dandan;
Szczepanik, Dariusz W.;
Zhu, Jun;
Solà, Miquel

Publication type:

Article

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

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 57, p. 12964, doi. 10.1002/chem.202001830

By:

Chen, Dandan;
Szczepanik, Dariusz W.;
Zhu, Jun;
Solà, Miquel

Publication type:

Article

Triquinoline‐ versus Fullerene‐Based Cycloparaphenylene Ionic Complexes: Comparison of Photoinduced Charge‐Shift Reactions.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 47, p. 10896, doi. 10.1002/chem.202002179

By:

Stasyuk, Anton J.;
Stasyuk, Olga A.;
Solà, Miquel;
Voityuk, Alexander A.

Publication type:

Article

Do Carbon Nano‐onions Behave as Nanoscopic Faraday Cages? A Comparison of the Reactivity of C60, C240, C60@C240, Li+@C60, Li+@C240, and Li+@C60@C240

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 4, p. 804, doi. 10.1002/chem.201904650

By:

Luque‐Urrutia, Jesús Antonio;
Poater, Albert;
Solà, Miquel

Publication type:

Article

The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes.

Published in:

Angewandte Chemie, 2016, v. 128, n. 7, p. 2420, doi. 10.1002/ange.201509057

By:

Garcia‐Borràs, Marc;
Cerón, Maira R.;
Osuna, Sílvia;
Izquierdo, Marta;
Luis, Josep M.;
Echegoyen, Luis;
Solà, Miquel

Publication type:

Article

π Aromaticity and Three-Dimensional Aromaticity: Two sides of the Same Coin?

Published in:

Angewandte Chemie, 2014, v. 126, n. 45, p. 12387, doi. 10.1002/ange.201407359

By:

Poater, Jordi;
Solà, Miquel;
Viñas, Clara;
Teixidor, Francesc

Publication type:

Article

Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes.

Published in:

Angewandte Chemie, 2013, v. 125, n. 35, p. 9445, doi. 10.1002/ange.201303636

By:

Garcia ‐ Borràs, Marc;
Osuna, Sílvia;
Swart, Marcel;
Luis, Josep M.;
Solà, Miquel

Publication type:

Article

Rücktitelbild: Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes (Angew. Chem. 35/2013).

Published in:

Angewandte Chemie, 2013, v. 125, n. 35, p. 9502, doi. 10.1002/ange.201305725

By:

Garcia ‐ Borràs, Marc;
Osuna, Sílvia;
Swart, Marcel;
Luis, Josep M.;
Solà, Miquel

Publication type:

Article

Special Collection: Computational Chemistry.

Published in:

ChemistryOpen, 2019, v. 8, n. 7, p. 814, doi. 10.1002/open.201900197

By:

Solà, Miquel;
De Proft, Frank;
Bickelhaupt, F. Matthias

Publication type:

Article

The Coulomb Hole of the Ne Atom.

Published in:

ChemistryOpen, 2019, v. 8, n. 4, p. 411, doi. 10.1002/open.201800235

By:

Rodríguez‐Mayorga, Mauricio;
Ramos‐Cordoba, Eloy;
Lopez, Xabier;
Solà, Miquel;
Ugalde, Jesus M.;
Matito, Eduard

Publication type:

Article

Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019).

Published in:

ChemistryOpen, 2019, v. 8, n. 4, p. 400, doi. 10.1002/open.201900072

By:

Rodríguez‐Mayorga, Mauricio;
Ramos‐Cordoba, Eloy;
Lopez, Xabier;
Solà, Miquel;
Ugalde, Jesus M.;
Matito, Eduard

Publication type:

Article

Efficient synthesis of amine-functionalized graphene oxide by ultrasound-assisted reactions and density functional theory mechanistic insight.

Published in:

Applied Nanoscience, 2021, v. 11, n. 5, p. 1637, doi. 10.1007/s13204-021-01798-4

By:

Sierra, Uriel;
Cuara, Edgar;
Mercado, Alfonso;
Díaz-Barriga, Enrique;
Bahena, Arely;
Cortés, Alonso;
Martínez, J. Pablo;
Solà, Miquel;
Fernández, Salvador

Publication type:

Article

Theoretical studies on aromaticity of selected hydroxypyrones. Part 3#. Chelatoaromaticity phenomenon in metalcomplexes of hydroxypyrones.

Published in:

Journal of Physical Organic Chemistry, 2011, v. 24, n. 6, p. 499, doi. 10.1002/poc.1794

By:

Zborowski, Krzysztof K.;
Solà, Miquel;
Poater, Jordi;
Proniewicz, Leonard M.

Publication type:

Article

Assessment of Clar's aromatic π-sextet rule by means of PDI, NICS and HOMA indicators of local aromaticity.

Published in:

Journal of Physical Organic Chemistry, 2005, v. 18, n. 8, p. 785, doi. 10.1002/poc.938

By:

Portella, Guillem;
Poater, Jordi;
Solà, Miquel

Publication type:

Article

Aromaticity and Magnetic Properties of 1- and 2-Indenones and Their Aza Derivatives.

Published in:

European Journal of Organic Chemistry, 2014, v. 2014, n. 24, p. 5370, doi. 10.1002/ejoc.201402509

By:

Poater, Jordi;
Solà, Miquel;
Alkorta, Ibon;
Elguero, José

Publication type:

Article

Regiospecific C—H Bond Activation: Reversible H/D Exchange Promoted by CuI Complexes with Triazamacrocyclic LigandsThis research was supported by the MEC (Spain; projects BQU2003-02884, BQU2003-01677, and CTQ2005-08797-C02-01). X.R. is grateful for a Juan de la Cierva contract from MEC.

Published in:

Angewandte Chemie International Edition, 2006, v. 45, n. 18, p. 2941, doi. 10.1002/anie.200504222

By:

Xavi Ribas;
Raül Xifra;
Teodor Parella;
Albert Poater;
Miquel Solà;
Antoni Llobet

Publication type:

Article

Thermal [2+2] Intramolecular Cycloadditions of Fuller-1,6-enynesThese investigations were financially supported by the MEC of Spain (Projects BQU2002-00855 and BQU2002-0412-C02-02). S.F. thanks the CAM for a postdoctoral contract. M.A. and M.G. thank the MEC for research grants.

Published in:

Angewandte Chemie International Edition, 2006, v. 45, n. 9, p. 1439

By:

Nazario Martín;
Margarita Altable;
Salvatore Filippone;
Angel Martín-Domenech;
Mireia Güell;
Miquel Solà

Publication type:

Article

On the quality of the hardness kernel and the Fukui function to evaluate the global hardness.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 574, doi. 10.1002/jcc.20535

By:

Torrent-Sucarrat, Miquel;
Salvador, Pedro;
Geerlings, Paul;
Solà, Miquel

Publication type:

Article

Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1551, doi. 10.1002/jcc.20653

By:

Swart, Marcel;
Solà, Miquel;
Bickelhaupt, F. Matthias

Publication type:

Article

Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si).

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1497, doi. 10.1002/jcc.20261

By:

Bento, A. Patrícia;
Solà, Miquel;
Bickelhaupt, F. Matthias

Publication type:

Article

Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 439

By:

Xavier Fradera;
Miquel Solà

Publication type:

Article

Electron localization and delocalization in open-shell molecules.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1347, doi. 10.1002/jcc.10141

By:

Fradera, Xavier;
Solà, Miquel

Publication type:

Article

Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 14, p. 1666, doi. 10.1002/jcc.1122

By:

Poater, Jordi;
Duran, Miquel;
Solà, Miquel

Publication type:

Article

Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 4, p. 257, doi. 10.1002/(SICI)1096-987X(200003)21:4<257::AID-JCC2>3.0.CO;2-F

By:

Forés, Marta;
Duran, Miquel;
Solà, Miquel;
Adamowicz, Ludwik

Publication type:

Article

Theoretical investigation of the relative stabilities of XSS X and X2SS isomers ( X = F, Cl, H, and CH3).

Published in:

Journal of Computational Chemistry, 1995, v. 16, n. 4, p. 465, doi. 10.1002/jcc.540160410

By:

Bickelhaupt, F. Matthias;
Solà, Miquel;
von Ragué Schleyer, Paul

Publication type:

Article

On the calculation of ab initio quantum molecular similarities for large systems: Fitting the electron density.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1113, doi. 10.1002/jcc.540151007

By:

Mestres, Jordi;
Solà, Miquel;
Duran, Miquel;
Carbó, Ramon

Publication type:

Article

Ab initio study of substituent effect on the addition of hydrogen fluoride to fluoroethylenes.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 2, p. 170, doi. 10.1002/jcc.540110203

By:

Solà, Miquel;
Lledós, Agustí;
Duran, Miquel;
Bertrán, Juan;
Ventura, Oscar N.

Publication type:

Article

Peculiar Photoinduced Electron Transfer in Porphyrin–Fullerene Akamptisomers.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 10, p. 2577, doi. 10.1002/chem.201804999

By:

Stasyuk, Antony J.;
Stasyuk, Olga A.;
Solà, Miquel;
Voityuk, Alexander A.

Publication type:

Article

Stereocontrolled Photoinduced Electron Transfer in Metal‐Fullerene Hybrids.

Published in:

2018

By:

Stasyuk, Anton J.;
Stasyuk, Olga A.;
Filippone, Salvatore;
Martin, Nazario;
Solà, Miquel;
Voityuk, Alexander A.

Publication type:

Architecture Review

Expeditious Preparation of Open‐Cage Fullerenes by Rhodium(I)‐Catalyzed [2+2+2] Cycloaddition of Diynes and C60: An Experimental and Theoretical Study.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 42, p. 10561, doi. 10.1002/chem.201803107

By:

Artigas, Albert;
Pla‐Quintana, Anna;
Lledó, Agustí;
Roglans, Anna;
Solà, Miquel

Publication type:

Article

Front Cover: Expeditious Preparation of Open‐Cage Fullerenes by Rhodium(I)‐Catalyzed [2+2+2] Cycloaddition of Diynes and C60: An Experimental and Theoretical Study (Chem. Eur. J. 42/2018).

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 42, p. 10557, doi. 10.1002/chem.201803106

By:

Artigas, Albert;
Pla‐Quintana, Anna;
Lledó, Agustí;
Roglans, Anna;
Solà, Miquel

Publication type:

Article

Expeditious Preparation of Open‐Cage Fullerenes by Rhodium(I)‐Catalyzed [2+2+2] Cycloaddition of Diynes and C60: An Experimental and Theoretical Study.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 42, p. 10653, doi. 10.1002/chem.201802298

By:

Artigas, Albert;
Pla‐Quintana, Anna;
Lledó, Agustí;
Roglans, Anna;
Solà, Miquel

Publication type:

Article

Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 39, p. 9853, doi. 10.1002/chem.201800878

By:

El Bakouri, Ouissam;
Postils, Verònica;
Garcia‐Borràs, Marc;
Duran, Miquel;
Luis, Josep M.;
Calvello, Simone;
Soncini, Alessandro;
Matito, Eduard;
Feixas, Ferran;
Solà, Miquel

Publication type:

Article

Cover Feature: A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst (Chem. Eur. J. 60/2017).

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 60, p. 14977, doi. 10.1002/chem.201703751

By:

Artigas, Albert;
Lledó, Agustí;
Pla‐Quintana, Anna;
Roglans, Anna;
Solà, Miquel

Publication type:

Article

A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 60, p. 15067, doi. 10.1002/chem.201702494

By:

Artigas, Albert;
Lledó, Agustí;
Pla‐Quintana, Anna;
Roglans, Anna;
Solà, Miquel

Publication type:

Article

Rhodium-Catalyzed [2+2+2] Cycloaddition Reactions of Linear Allene-Ene-Ynes to afford Fused Tricyclic Scaffolds: Insights into the Mechanism.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 59, p. 14889, doi. 10.1002/chem.201703194

By:

Cassú, Daniel;
Parella, Teodor;
Solà, Miquel;
Pla‐Quintana, Anna;
Roglans, Anna

Publication type:

Article

Understanding the Reactivity of Ion-Encapsulated Fullerenes.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 46, p. 11030, doi. 10.1002/chem.201701506

By:

García ‐ Rodeja, Yago;
Solà, Miquel;
Bickelhaupt, F. Matthias;
Fernández, Israel

Publication type:

Article

Inside Back Cover: Understanding the Reactivity of Ion-Encapsulated Fullerenes (Chem. Eur. J. 46/2017).

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 46, p. 11176, doi. 10.1002/chem.201702438

By:

García ‐ Rodeja, Yago;
Solà, Miquel;
Bickelhaupt, F. Matthias;
Fernández, Israel

Publication type:

Article

Reactivity Patterns of (Protonated) Compound II and Compound I of Cytochrome P450: Which is the Better Oxidant?

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 26, p. 6406, doi. 10.1002/chem.201700363

By:

Li, Xiao ‐ Xi;
Postils, Verònica;
Sun, Wei;
Faponle, Abayomi S.;
Solà, Miquel;
Wang, Yong;
Nam, Wonwoo;
de Visser, Sam P.

Publication type:

Article

The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 48, p. 17305, doi. 10.1002/chem.201603504

By:

Martínez, Juan Pablo;
Solà, Miquel;
Voityuk, Alexander A.

Publication type:

Article