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Results: 215

Luis Leyva-Parra, Ricardo Pino-Rios, Diego Inostroza, Miquel Solà, Mercedes Alonso, William Tiznado
Aromaticity and Magnetic Behavior in Benzenoids: Unraveling Ring Current Combinations
Chemistry A European J, 2024, 30, e202302415
DOI: 10.1002/chem.202302415
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Method development

Michał Michalak, Paweł Czerwiński, Katarzyna Śniady-Maciążek, Szymon Musioł, Oksana Danylyuk, Michał Wierzbicki, Michele Tomasini, Albert Poater
Chiral NHC Ligands for Enantioselective Gold(I) Catalysis Under Aerobic Conditions: the Importance of Conformational Flexibility and Steric Hindrance of NHC Ligand on Reactivity
Chemistry A European J, 2024, 30, e202303241
DOI: 10.1002/chem.202303241
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Chongwei Zhu, Alix Saquet, Valérie Maraval, Christian Bijani, Xiuling Cui, Albert Poater, Remi Chauvin
From Stilbenes tocarbo ‐Stilbenes: an Encouraging Prospect
Chemistry A European J, 2024, 30, e202400451
DOI: 10.1002/chem.202400451
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Excited states

Athul Santha Bhaskaran, Dani Romero del Blanco, Adrià Romero-Rivera, Sílvia Osuna, Marcel Swart
Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C36
Chemistry A European J, 2024, 30, e202401568
DOI: 10.1002/chem.202401568
OpenAccess: Link
Keywords: Chemical bonding, Nanocages, Reaction mechanisms

Amir Mohammad Mansouri, NonaGhasemi Hamedani, Chen Zou, Saber Mousavi, HosseinAli Khonakdar, Naeimeh Bahri-Laleh, Montserrat Rodríguez-Pizarro, Artur Brotons-Rufes, Sergio Posada-Pérez, Albert Poater
Improving Environmental Stress Cracking Resistance of High‐Density Polyethylene Grades by Comonomer Addition and Nanocomposite Approach
Chemistry A European J, 2024, 30, e202401926
DOI: 10.1002/chem.202401926
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Supramolecular chemistry

Gerard Comas-Vilà, Pedro Salvador
Quantification of the Donor‐Acceptor Character of Ligands by the Effective Fragment Orbitals
ChemPhysChem, 2024, 25, e202400582
DOI: 10.1002/cphc.202400582
OpenAccess: Link
Keywords: Chemical bonding, Ligand design, Real-space analysis

Miquel Solà
Comprehensive Computational Chemistry (First Edition)
Elsevier, 2024, 2, 189-209
DOI: 10.1016/B978-0-12-821978-2.00061-1
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Excited states

Sílvia Escayola, Jorge Labella, Dariusz W. Szczepanik, Albert Poater, Tomas Torres, Miquel Solà, Eduard Matito
From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV–Vis Absorption Spectra
Inorg. Chem., 2024, 63, 18251-18262
DOI: 10.1021/acs.inorgchem.4c03139
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

Camilo Prada, Eugenia Dzib, Francisco Núñez-Zarur, Pedro Salvador, Gabriel Merino, Carmen J. Calzado, Jhon Zapata-Rivera
Mechanism of Dinitrogen Photoactivation by P2 PPh Fe Complexes: Thermodynamic and Kinetic Computational Studies
Inorg. Chem., 2024, 63, 21364-21374
DOI: 10.1021/acs.inorgchem.4c04006
OpenAccess: Link
Keywords: Chemical bonding, Reaction mechanisms, Real-space analysis

Michele Tomasini, Martí Gimferrer, Lucia Caporaso, Albert Poater
Rhenium Alkyne Catalysis: Sterics Control the Reactivity
Inorg. Chem., 2024, 63, 5842-5851
DOI: 10.1021/acs.inorgchem.3c04235
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms

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