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Results: 411

Joan Grèbol-Tomàs, Eduard Matito, Pedro Salvador
Can Aromaticity be Evaluated Using Atomic Partitions based on the Hilbert‐space?
Chemistry A European J, 2024, 30, e202401282
DOI: 10.1002/chem.202401282
OpenAccess: Link
Keywords: Aromaticity, Computational chemistry, Method development

Gibu George, Sergio Posada-Pérez
Interaction of C60 with Methylammonium Lead Iodide Perovskite Surfaces: Unveiling the Role of C60 in Surface Engineering
Chemistry A European J, 2024, 30, e202401283
DOI: 10.1002/chem.202401283
OpenAccess: Link
Keywords: Aromaticity, Computational chemistry

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

Eline Desmedt, Irene Casademont-Reig, Roger Monreal-Corona, Freija De Vleeschouwer, Mercedes Alonso
Aromaticity in the Spectroscopic Spotlight of Hexaphyrins
Chemistry A European J, 2024, 30, e202401933
DOI: 10.1002/chem.202401933
OpenAccess: –
Keywords: Aromaticity, Computational chemistry, Excited states, Spectroscopy

Vladimir Motornov, Martin Procházka, Nora Alpuente, Pedro Salvador, Petr Slavíček, Blanka Klepetářová, Xavi Ribas, Petr Beier
Introducing Weakly Ligated Tris(trifluoromethyl)copper(III)
ChemistryEurope, 2024, 2, e202400004
DOI: 10.1002/ceur.202400004
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Organometallics

Lorena Capdevila, Max T. G. M. Derks, Marc Montilla, Josep M. Luis, Jana Roithová, Xavi Ribas
Direct 2,2,2‐Trifluoro and 2,2‐Difluoroethoxylation of a Model Macrocyclic Ar−H Substrate via Ni‐Catalysis
ChemistryEurope, 2024, 2, e202400023
DOI: 10.1002/ceur.202400023
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Organometallics, Reaction mechanisms

Hima P, Michele Tomasini, Albert Poater, Raju Dey
KOt Bu Mediated Alcohol Dehydrogenation Strategy: Synthesis of 2‐Aryl Quinazolinones
ChemistrySelect, 2024, 9, e202400468
DOI: 10.1002/slct.202400468
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Reaction mechanisms, Sustainable Catalysis

Lucas Pagès, Gracjan Kurpik, Rosa Mollfulleda, Racha AbedAli Abdine, Anna Walczak, Florian Monnier, Marcel Swart, Artur R. Stefankiewicz, Marc Taillefer
Copper‐Catalysed Synthesis of (E)‐Allylic Organophosphorus Derivatives: A Low Toxic, Mild, Economical, and Ligand‐Free Method
ChemSusChem, 2024, 17, e202401450
DOI: 10.1002/cssc.202401450
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Sustainable Catalysis

Xavi Ribas, Vera Koester
Exploring Nickel(II) Catalysts for Fluorinated Ether Formation
ChemViews, 2024, 27, e202400697
DOI: 10.1002/chemv.202400090
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Organometallics

Hima P, Michele Tomasini, Vageesh M, Albert Poater, Raju Dey
Access to Secondary Amines through Hydrogen Autotransfer Reaction Mediated by KOt Bu
Eur J Org Chem, 2024, 27, e202301213
DOI: 10.1002/ejoc.202301213
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Reaction mechanisms

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