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Results: 206

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
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Excited states

AthulSantha 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, [], e202401568
DOI: 10.1002/chem.202401568
Keywords: Chemical bonding, Nanocages, Reaction mechanisms

AmirMohammad 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
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Supramolecular chemistry

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

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
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms

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, [], ASAP-
DOI: 10.1021/acs.inorgchem.4c03139
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

Jianan Xu, Laurent Bonneviot, Yannick Guari, Cyrille Monnereau, Kun Zhang, Albert Poater, Montserrat Rodríguez-Pizarro, Belén Albela
Matrix Effect on Singlet Oxygen Generation Using Methylene Blue as Photosensitizer
Inorganics, 2024, 12, 155-
DOI: 10.3390/inorganics12060155
Keywords: Chemical bonding, Computational chemistry, Excited states, Sustainable Catalysis

Cong-Cong Shu, Dariusz W. Szczepanik, Alvaro Muñoz-Castro, Miquel Solà, Zhong-Ming Sun
[K₂ (Bi@Pd₁₂ @Bi₂₀ )]^4– : An Endohedral Inorganic Fullerene with Spherical Aromaticity
J. Am. Chem. Soc., 2024, 146, 14166-14173
DOI: 10.1021/jacs.4c03024
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Spin states

Pedro Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, M. Gimferrer
APOST-3D: Chemical concepts from wavefunction analysis
J. Chem. Phys., 2024, 160, 172502
DOI: 10.1063/5.0206187
Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis

Mesías Orozco-Ic, Luis Soriano-Agueda, Sílvia Escayola, Dage Sundholm, Gabriel Merino, Eduard Matito
Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study
J. Org. Chem., 2024, 89, 2459-2466
DOI: 10.1021/acs.joc.3c02485
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanomaterials