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2025

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

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

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

Regioswitchable Bingel Bis-Functionalization of Fullerene C70 via Supramolecular Masks

Authors: Valentina Iannace, Clara Sabrià, Youzhi Xu, Max von Delius, Inhar Imaz, Daniel Maspoch, Ferran Feixas, Xavi Ribas

Journal of the American Chemical Society, 2024, 146, 8, 5186-5194

DOI: 10.1021/jacs.3c10808

Keywords: Confined space, Cycloaddition, Molecular Dynamics interactions, Nanocages, Regioselectivite functionalization

2023

Enantioselective Molecular Recognition in a Flexible Self-Folding Cavitand

Authors: Rubén Álvarez-Yebra, Ricard López-Coll, Pere Galán-Masferrer, Agustí Lledó

Organic Letters, 2023, 25, 18, 3190-3194

DOI: 10.1021/acs.orglett.3c00463

Keywords: Computational chemistry, Confined space, Nanocages, Supramolecular chemistry

Cage‐size effects on the encapsulation of P2 by fullerenes

Authors: Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada

Journal of Computational Chemistry, 2023, 44, 3, 268-277

DOI: 10.1002/jcc.26884

Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis

The peptide bond rupture mechanism in the serine proteases: an in silico study based on sequential scale models

Authors: Erik Díaz-Cervantes, Juvencio Robles, Miquel Solà, Marcel Swart

Physical Chemistry Chemical Physics, 2023, 25, 11, 8043-8049

DOI: 10.1039/d2cp04872h

Keywords: Computational chemistry, Confined space, Reaction mechanisms

Intermolecular hydrogen bonding in calix[5]arene derived cavitands regulates the molecular recognition of fullerenes

Authors: Rubén Álvarez-Yebra, Alba Sors-Vendrell, Agustí Lledó

Chemical Communications, 2023, 59, 77, 11556-11559

DOI: 10.1039/d3cc03780k

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

2022

Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron-Oxo Species

Authors: Jordi Soler, Sebastian Gergel, Cindy Klaus, Stephan C. Hammer, Marc Garcia-Borràs

Journal of the American Chemical Society, 2022, 144, 35, 15954-15968

DOI: 10.1021/jacs.2c02567

Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

Regioselective access to orthogonal Diels-Alder C60 bis-adducts and tris-heteroadducts via supramolecular mask strategy

Authors: Míriam Pujals, Tània Pèlachs, Carles Fuertes-Espinosa, Teodor Parella, Marc Garcia-Borràs, Xavi Ribas

Cell Reports Physical Science, 2022, 3, 8, 100992

DOI: 10.1016/j.xcrp.2022.100992

Keywords: Confined space, Fullerenes, Nanocages, Predictive Chemistry, Supramolecular chemistry

Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations

Authors: Helena Girame, Marc Garcia-Borràs, Ferran Feixas

Frontiers in Molecular Biosciences, 2022, 9

DOI: 10.3389/fmolb.2022.922361

Keywords: Computational chemistry, Confined space, Enzyme design, Reaction mechanisms

Engineered P450 Atom-Transfer Radical Cyclases are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity

Authors: Yue Fu, Heyu Chen, Wenzhen Fu, Marc Garcia-Borràs, Yang Yang, Peng Liu

Journal of the American Chemical Society, 2022, 144, 29, 13344-13355

DOI: 10.1021/jacs.2c04937

Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement

Authors: Marta Chołuj, Josep M. Luis, Wojciech Bartkowiak, Robert Zaleśny

Frontiers in Chemistry, 2022, 9

DOI: 10.3389/fchem.2021.801426

Keywords: Ab initio theory, Computational chemistry, Confined space, Spectroscopy, Supramolecular chemistry

Supramolecular nanocapsules as two-fold stabilizers of outer-cavity sub-nanometric Ru NPs and inner-cavity ultra-small Ru clusters

Authors: Ernest Ubasart, Irene Mustieles Marin, Juan Manuel Asensio, Gabriel Mencia, Ángela M. López-Vinasco, Cristina García-Simón, Iker del Rosal, Romuald Poteau, Bruno Chaudret, Xavi Ribas

Nanoscale Horizons, 2022, 7, 6, 607-615

DOI: 10.1039/d1nh00677k

Keywords: Catalysis, Confined space, Nanocages, Supramolecular chemistry

2021

Comprehensive Characterization of the Self‐Folding Cavitand Dynamics

Authors: Ricard López‐Coll, Rubén Álvarez‐Yebra, Ferran Feixas, Agustí Lledó

Chemistry – A European Journal, 2021, 27, 39, 10099-10106

DOI: 10.1002/chem.202100563

Keywords: Computational chemistry, Confined space, Nanocages, Supramolecular chemistry

A three-shell supramolecular complex enables the symmetry-mismatched chemo- and regioselective bis-functionalization of C60

Authors: Ernest Ubasart, Oleg Borodin, Carles Fuertes-Espinosa, Youzhi Xu, Cristina García-Simón, Laura Gómez, Judith Juanhuix, Felipe Gándara, Inhar Imaz, Daniel Maspoch, Max von Delius, Xavi Ribas

Nature Chemistry, 2021, 13, 5, 420-427

DOI: 10.1038/s41557-021-00658-6

Keywords: Confined space, Cycloaddition, Fullerenes, Nanocages, Supramolecular chemistry

2020

Computational NMR Spectra of o‐Benzyne and Stable Guests and Their Hemicarceplexes

Authors: Abril C. Castro, Adrian Romero‐Rivera, Sílvia Osuna, K. N. Houk, Marcel Swart

Chemistry – A European Journal, 2020, 26, 12, 2626-2634

DOI: 10.1002/chem.201904756

Keywords: Computational chemistry, Confined space, Nanocages, Spectroscopy, Supramolecular chemistry

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