Publications

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Results: 215

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
OpenAccess: Link
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanomaterials

Nathalie Proos Vedin, Sílvia Escayola, Slavko Radenković, Miquel Solà, Henrik Ottosson
Then ,π* States of Heteroaromatics: When are They the Lowest Excited States and in What Way Can They Be Aromatic or Antiaromatic?
J. Phys. Chem. A, 2024, 128, 4493-4506
DOI: 10.1021/acs.jpca.4c02580
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Michele Tomasini, Tainah Dorina Marforio, Matteo Calveresi, Albert Poater, Jordi Poater
Computational Insights into the Regioselectivity of 1,3-Dipolar Cycloadditions inside Carbon Nanotubes
J. Phys. Chem. C, 2024, 128, 14961-14971
DOI: 10.1021/acs.jpcc.4c03830
OpenAccess: Link
Keywords: Chemical bonding, Confined space, Nanomaterials, Non-covalent interactions, Predictive Chemistry

Amirhossein Ghavampoor, Naeimeh Bahri-Laleh, Samahe Sadjadi, Mehdi Nekoomanesh, Amir Vahid, Josep Duran, Maciej Spiegel, Albert Poater
A green approach to synthesize polybutene lubricants from mixed C4 monomers using supported dendritic ionic liquids
Journal of Molecular Liquids, 2024, 412, 125814-
DOI: 10.1016/j.molliq.2024.125814
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Organometallics

Mostafa Ahmadi, Albert Poater, Sebastian Seiffert
Decoding Coordination Geometry Enforcement in Metallo-supramolecular Polymer Networks from Macroscopic Rheological Signatures
Macromolecules, 2024, 57, 8803-8812
DOI: 10.1021/acs.macromol.4c01380
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Nanocages, Predictive Chemistry

Markus Freiberger, Olga A. Stasyuk, M. Eugenia Pérez-Ojeda, Luis A. Echegoyen, Miquel Solà, Thomas Drewello
Stability of [10–12]cycloparaphenylene complexes with pristine fullerenes C_76,78,84 and endohedral metallofullerenes M₃ N@C_78,80
Nanoscale, 2024, 16, 21068-21076
DOI: 10.1039/d4nr02287d
OpenAccess: Link
Keywords: Chemical bonding, Joint Exp-Comp, Non-covalent interactions, Supramolecular chemistry

Zhaofeng Sun, Jibo Zong, Hongyuan Ren, Changsheng Lu, Deshuang Tu, Jordi Poater, Miquel Solà, Zhuangzhi Shi, Hong Yan
Couple-close construction of non-classical boron cluster-phosphonium conjugates
Nat Commun, 2024, 15, 7934
DOI: 10.1038/s41467-024-51506-3
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Cross-coupling reactions, Joint Exp-Comp, Non-covalent interactions