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2025

Surface engineering for enhanced perovskite solar cells: Fullerene-mediated trap state formation on CsPbI3 (001) surface

Authors: Gibu George, Dmitry I. Sharapa, Anton J. Stasyuk, Albert Poater, Miquel Solà, Sergio Posada-Pérez

Solar Energy Materials and Solar Cells, 2025, 283, 113441

DOI: 10.1016/j.solmat.2025.113441

Keywords: Electron and energy transfer, Non-covalent interactions, Photovoltaic materials

Choline-based amino acid ionic liquids for CO2 capture

Authors: Abdul Rajjak Shaikh, Andrea Grillo, Massimo Christian D’Alterio, Jason J. Pajski, Syazwani Itri Amran, Hira Karim, Mohit Chawla, Giovanni Talarico, Albert Poater, Luigi Cavallo

Journal of Molecular Liquids, 2025, 424, 127084

DOI: 10.1016/j.molliq.2025.127084

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable catalysis

Alkane recognition enhanced by solvophobic interactions enables site-selective aliphatic C–H oxidation

Authors: Marco Galeotti, Laia Vicens, Miquel Costas

Chem, 2025, 11, 4, 102539

DOI: 10.1016/j.chempr.2025.102539

Keywords: Homogeneous catalysis, Non-covalent interactions, Oxidation, Reaction mechanisms, Supramolecular chemistry

Isoelectronic Push–Pull Fluorescent Difluoroborates: Halogen Bonding and Photophysical Properties

Authors: Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski

The Journal of Organic Chemistry, 2025, 90, 7, 2790-2799

DOI: 10.1021/acs.joc.4c03077

Keywords: Computational chemistry, Excited states, Non-covalent interactions, Spectroscopy

Multitopic Corannulene–Porphyrin Hosts for Fullerenes: A Three-Layer Scaffold for Precisely Designed Supramolecular Ensembles

Authors: Nerea Álvarez-Llorente, Anton J. Stasyuk, Alberto Diez-Varga, Sergio Ferrero, Miquel Solà, Héctor Barbero, Celedonio M. Álvarez

Organic Letters, 2025, 27, 1, 357-362

DOI: 10.1021/acs.orglett.4c04385

Keywords: Chemical bonding, Joint Exp-Comp, Nanocages, Non-covalent interactions, Supramolecular chemistry

All-carbon supramolecular complexation of a bilayer molecular nanographene with [60] and [70]fullerenes

Authors: Manuel Buendía, Anton J. Stasyuk, Salvatore Filippone, Miquel Solà, Nazario Martín

Organic Chemistry Frontiers, 2025, 12, 5, 1438-1443

DOI: 10.1039/d4qo02071e

Keywords: Confined space, Joint Exp-Comp, Nanocages, Non-covalent interactions, Supramolecular chemistry

A superior and accessible cavitand receptor for the binding of monoterpenes and sesquiterpenes in water

Authors: Hugo Marchi Luciano, Ricard López-Coll, Rubén Álvarez-Yebra, Agustí Lledó

Organic Chemistry Frontiers, 2025, 12, 7, 2266-2272

DOI: 10.1039/d5qo00161g

Keywords: Computational chemistry, Confined space, Nanocages, Non-covalent interactions, Supramolecular chemistry

Terpene cyclization catalysis with a functional cavitand: driving selectivity through precise molecular recognition

Authors: Ricard López-Coll, Agustí Lledó

Organic Chemistry Frontiers, 2025, 12, 21, 5985-5991

DOI: 10.1039/d5qo00922g

Keywords: Computational chemistry, Confined space, Homogeneous catalysis, Non-covalent interactions, Supramolecular chemistry

Chiral synthetic hosts for efficient enantioselective molecular recognition. Design principles and synthetic aspects

Authors: Hugo Marchi Luciano, Agustí Lledó

Chemical Communications, 2025, 61, 9, 1790-1799

DOI: 10.1039/d4cc06107a

Keywords: Confined space, Nanocages, Non-covalent interactions, Supramolecular chemistry

2024

Improving Environmental Stress Cracking Resistance of High‐Density Polyethylene Grades by Comonomer Addition and Nanocomposite Approach

Authors: AmirMohammad Mansouri, Nona Ghasemi Hamedani, Chen Zou, Saber Mousavi, Hossein Ali Khonakdar, Naeimeh Bahri‐Laleh, Montserrat Rodríguez‐Pizarro, Artur Brotons‐Rufes, Sergio Posada‐Pérez, Albert Poater

Chemistry – A European Journal, 2024, 30, 54

DOI: 10.1002/chem.202401926

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

Computational Insights into the Regioselectivity of 1,3-Dipolar Cycloadditions inside Carbon Nanotubes

Authors: Michele Tomasini, Tainah Dorina Marforio, Matteo Calveresi, Albert Poater, Jordi Poater

The Journal of Physical Chemistry C, 2024, 128, 36, 14961-14971

DOI: 10.1021/acs.jpcc.4c03830

Keywords: Chemical bonding, Confined space, Nanomaterials, Non-covalent interactions, Predictive Chemistry

Couple-close construction of non-classical boron cluster-phosphonium conjugates

Authors: Zhaofeng Sun, Jibo Zong, Hongyuan Ren, Changsheng Lu, Deshuang Tu, Jordi Poater, Miquel Solà, Zhuangzhi Shi, Hong Yan

Nature Communications, 2024, 15, 1

DOI: 10.1038/s41467-024-51506-3

Keywords: Aromaticity, Chemical bonding, Cross-coupling reactions, Joint Exp-Comp, Non-covalent interactions

New halloysite-supported bio-based acidic ionic liquid as an efficient catalyst for conversion of fructose to 5-hydroxymethylfurfural: A combined experimental and computational studies

Authors: Samahe Sadjadi, Mohammad Fahimizadeh, Naeimeh Bahri-Laleh, Md Bin Yeamin, Peng Yuan, Albert Poater

Journal of Molecular Liquids, 2024, 410, 125650

DOI: 10.1016/j.molliq.2024.125650

Keywords: Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms

Calix[5]arene Self‐Folding Cavitands: A New Family of Bio‐Inspired Receptors with Enhanced Induced Fit Behavior

Authors: Rubén Álvarez‐Yebra, Ricard López‐Coll, Núria Clos‐Garrido, David Lozano, Agustí Lledó

Israel Journal of Chemistry, 2024, 64, 6-7

DOI: 10.1002/ijch.202300077

Keywords: Confined space, Molecular Dynamics interactions, Non-covalent interactions, Supramolecular chemistry

In-situ photo-crosslinkable elastomer based on polyalphaolefin/halloysite nanohybrid

Authors: Somayyeh Sadat Afi Kheljani, Khadijeh Didehban, Mohammad Atai, Chen Zou, Saeid Ahmadjo, Montserrat Rodríguez-Pizarro, Naeimeh Bahri-Laleh, Albert Poater

Journal of Colloid and Interface Science, 2024, 659, 751-766

DOI: 10.1016/j.jcis.2023.12.185

Keywords: Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Predictive Chemistry, Supramolecular chemistry

Geometric control of Cu, Ni and Pd complexes in the solid state via intramolecular H-bonding interactions

Authors: Ankita Puri, Allison McAninch, Sheng Shu, Khashayar Rajabimoghadam, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch

Inorganica Chimica Acta, 2024, 561, 121844

DOI: 10.1016/j.ica.2023.121844

Keywords: Computational chemistry, High-valent metal complexes, Non-covalent interactions

Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach

Authors: Abdul Rajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, Jason J. Pajski, Sadain Zafar, Raisul Awal Mahmood, Muhammad Usman Khan, Albert Poater, Mohit Chawla, Luigi Cavallo

Results in Surfaces and Interfaces, 2024, 14, 100175

DOI: 10.1016/j.rsurfi.2023.100175

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable catalysis

A green approach to synthesize polybutene lubricants from mixed C4 monomers using supported dendritic ionic liquids

Authors: Amirhossein Ghavampoor, Naeimeh Bahri-Laleh, Samahe Sadjadi, Mehdi Nekoomanesh, Amir Vahid, Josep Duran, Maciej Spiegel, Albert Poater

Journal of Molecular Liquids, 2024, 412, 125814

DOI: 10.1016/j.molliq.2024.125814

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Organometallics

Stability of [10–12]cycloparaphenylene complexes with pristine fullerenes C76,78,84 and endohedral metallofullerenes M3N@C78,80

Authors: Markus Freiberger, Olga A. Stasyuk, M. Eugenia Pérez-Ojeda, Luis A. Echegoyen, Miquel Solà, Thomas Drewello

Nanoscale, 2024, 16, 45, 21068-21076

DOI: 10.1039/d4nr02287d

Keywords: Chemical bonding, Joint Exp-Comp, Non-covalent interactions, Supramolecular chemistry

Formation and reactivity of a unique M⋯C–H interaction stabilized by carborane cages

Authors: Xin-Ran Liu, Peng-Fei Cui, Yago García-Rodeja, Miquel Solà, Guo-Xin Jin

Chemical Science, 2024, 15, 24, 9274-9280

DOI: 10.1039/d4sc01158a

Keywords: Chemical bonding, Non-covalent interactions

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