Publications

Authors: Yannick D. Bidal, César A. Urbina-Blanco, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin

Dalton Transactions, 2019, 48, 30, 11326-11337

DOI: 10.1039/c9dt01811e

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Synthesis of well-defined yttrium-based Lewis acids by capturing a reaction intermediate and catalytic application for cycloaddition of CO2 to epoxides under atmospheric pressure

Authors: Ounjit Sodpiban, Silvano Del Gobbo, Samir Barman, Vatcharaporn Aomchad, Pinit Kidkhunthod, Samy Ould-Chikh, Albert Poater, Valerio D'Elia, Jean-Marie Basset

Catalysis Science & Technology, 2019, 9, 21, 6152-6165

DOI: 10.1039/c9cy01642b

Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable catalysis

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

A flexible self-folding receptor for coronene

Authors: David Lozano, Rubén Álvarez-Yebra, Ricard López-Coll, Agustí Lledó

Chemical Science, 2019, 10, 44, 10351-10355

DOI: 10.1039/c9sc03158h

Keywords: Aromaticity, Computational chemistry, Confined space, Nanocages, Supramolecular chemistry

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

Modeling Properties with Artificial Neural Networks and Multilinear Least-Squares Regression: Advantages and Drawbacks of the Two Methods

Authors: Jesus Vicente De Julián-Ortiz, Lionello Pogliani, Emili Besalú

Applied Sciences, 2018, 8, 7, 1094

DOI: 10.3390/app8071094

Keywords: Computational chemistry, Molecular similarity, Predictive Chemistry

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

Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

Authors: Trevor A. Hamlin, Marcel Swart, F. Matthias Bickelhaupt

ChemPhysChem, 2018, 19, 11, 1315-1330

DOI: 10.1002/cphc.201701363

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Toward Bioelectronic Nanomaterials: Photoconductivity in Protein–Porphyrin Hybrids Wrapped around SWCNT

Authors: Javier López‐Andarias, Sara H. Mejías, Tsuneaki Sakurai, Wakana Matsuda, Shu Seki, Ferran Feixas, Sílvia Osuna, Carmen Atienza, Nazario Martín, Aitziber L. Cortajarena

Advanced Functional Materials, 2018, 28, 24

DOI: 10.1002/adfm.201704031

Keywords: Computational chemistry, Fullerenes

Carbo‐biphenyls and Carbo‐terphenyls: Oligo(phenylene ethynylene) Ring Carbo‐mers

Authors: Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Valérie Maraval, Remi Chauvin

Angewandte Chemie International Edition, 2018, 57, 20, 5640-5644

DOI: 10.1002/anie.201713411

Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Molecular similarity, Supramolecular chemistry

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