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Results: 377

C. Maurits de Roo, Andy Sardjan, Roy postmus, Marcel Swart, Ronald Hage, Wesley Richard Browne
Reaction of (N4Py)Fe with H2O2 and the relevance of its Fe(IV)=O species during and after H2O2 disproportionation
ChemCatChem, 2024, 16, e202301594
DOI: 10.1002/cctc.202301594
OpenAccess: Link
Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

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

O. A. Stasyuk, A. A. Voityuk, A. J. Stasyuk
Facilitating Electron Transfer by Resizing Cyclocarbon Acceptor from C18 to C16
Chemistry A European J, 2024, 30, e202400215
DOI: 10.1002/chem.202400215
OpenAccess: Link
Keywords: Aromaticity, Computational chemistry

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

A. J. Stasyuk, Jordi Poater, Henrik Ottosson
A Voyage into Chemical Bonds and Aromaticity
Chemistry A European J, 2024, 30, e202401206
DOI: 10.1002/chem.202401206
OpenAccess: Link
Keywords: Aromaticity, Computational chemistry

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, [], 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, [], e202401933
DOI: 10.1002/chem.202401933
OpenAccess: –
Keywords: Aromaticity, Computational chemistry, Excited states, Spectroscopy

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, ASAP-
DOI: 10.1002/ceur.202400023
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Organometallics, Reaction mechanisms

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