Publications

Authors: Zoel Codolà, Ilaria Gamba, Ferran Acuña-Parés, Carla Casadevall, Martin Clémancey, Jean-Marc Latour, Josep M. Luis, Julio Lloret-Fillol, Miquel Costas

Journal of the American Chemical Society, 2019, 141, 1, 323-333

DOI: 10.1021/jacs.8b10211

Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Oxidation

Phosphorus-Doped Graphene as a Metal-Free Material for Thermochemical Water Reforming at Unusually Mild Conditions

Authors: Josep Albero, Alfonso Vidal, Annapaola Migani, Patricia Concepción, Lluís Blancafort, Hermenegildo García

ACS Sustainable Chemistry & Engineering, 2019, 7, 1, 838-846

DOI: 10.1021/acssuschemeng.8b04462

Keywords: Catalysis, Density Functional Theory, Reaction mechanisms

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

Open-shell jellium aromaticity in metal clusters

Authors: Jordi Poater, Miquel Solà

Chemical Communications, 2019, 55, 39, 5559-5562

DOI: 10.1039/c9cc02067e

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory

Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene

Authors: Nery Villegas-Escobar, Albert Poater, Miquel Solà, Henry F. Schaefer, Alejandro Toro-Labbé

Physical Chemistry Chemical Physics, 2019, 21, 9, 5039-5048

DOI: 10.1039/c8cp07626j

Keywords: Chemical bonding, Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes

Quantifying electronic similarities between NHC–gold(i) complexes and their isolobal imidazolium precursors

Authors: Luis Miguel Azofra, Richard M. P. Veenboer, Laura Falivene, Sai V. C. Vummaleti, Albert Poater, Steven P. Nolan, Luigi Cavallo

Physical Chemistry Chemical Physics, 2019, 21, 28, 15615-15622

DOI: 10.1039/c9cp02844g

Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics

Partition of optical properties into orbital contributions

Authors: Sebastian P. Sitkiewicz, Mauricio Rodríguez-Mayorga, Josep M. Luis, Eduard Matito

Physical Chemistry Chemical Physics, 2019, 21, 28, 15380-15391

DOI: 10.1039/c9cp02662b

Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Nonlinear optical response of endohedral all-metal electride cages 2e−Mg2+(M@E12)2−Ca2+(M = Ni, Pd, and Pt; E = Ge, Sn, and Pb)

Authors: Hui-Min He, Josep M. Luis, Wei-Hong Chen, Dan Yu, Ying Li, Di Wu, Wei-Ming Sun, Zhi-Ru Li

Journal of Materials Chemistry C, 2019, 7, 3, 645-653

DOI: 10.1039/c8tc05647a

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Octahedral iron(iv)–tosylimido complexes exhibiting single electron-oxidation reactivity

Authors: Gerard Sabenya, Ilaria Gamba, Laura Gómez, Martin Clémancey, Jonathan R. Frisch, Eric J. Klinker, Geneviève Blondin, Stéphane Torelli, Lawrence Que, Vlad Martin-Diaconescu, Jean-Marc Latour, Julio Lloret-Fillol, Miquel Costas

Chemical Science, 2019, 10, 41, 9513-9529

DOI: 10.1039/c9sc02526j

Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

2018

Stereocontrolled Photoinduced Electron Transfer in Metal‐Fullerene Hybrids

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

Chemistry – A European Journal, 2018, 24, 49, 13020-13025

DOI: 10.1002/chem.201802381

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

Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization

Authors: Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo

Progress in Polymer Science, 2018, 84, 89-114

DOI: 10.1016/j.progpolymsci.2018.06.005

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes

Authors: Verònica Postils, Maud Saint-André, Amy Timmins, Xiao-Xi Li, Yong Wang, Josep M. Luis, Miquel Solà, Sam P. De Visser

International Journal of Molecular Sciences, 2018, 19, 7, 1974

DOI: 10.3390/ijms19071974

Keywords: Computational chemistry, Density Functional Theory, Enzyme design, Organometallics, Sustainable catalysis

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

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

Chemistry – A European Journal, 2018, 24, 42, 10561-10561

DOI: 10.1002/chem.201803107

Keywords: Catalysis, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Steric/π‐Electronic Insulation of the carbo‐Benzene Ring: Dramatic Effects of tert‐Butyl versus Phenyl Crowns on Geometric, Chromophoric, Redox, and Magnetic Properties

Authors: Dymytrii Listunov, Carine Duhayon, Albert Poater, Serge Mazères, Alix Saquet, Valérie Maraval, Remi Chauvin

Chemistry – A European Journal, 2018, 24, 42, 10699-10710

DOI: 10.1002/chem.201800835

Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory, Fullerenes

Mechanistic Study of Suzuki–Miyaura Cross‐Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts

Authors: Guangchen Li, Peng Lei, Michal Szostak, Eric Casals‐Cruañas, Albert Poater, Luigi Cavallo, Steven P. Nolan

ChemCatChem, 2018, 10, 14, 3096-3106

DOI: 10.1002/cctc.201800511

Keywords: Computational chemistry, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

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

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

Chemistry – A European Journal, 2018, 24, 39, 9853-9859

DOI: 10.1002/chem.201800878

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization, Real-space analysis

« Previous 1 2 345 6 7 Next »