Publications

Authors: Cristina Castanyer, Çetin Çelik, Albert Artigas, Anna Roglans, Anna Pla-Quintana, Anton J. Stasyuk, Yoko Yamakoshi, Miquel Solà

Chemical Science, 2025, 16, 6, 2673-2681

DOI: 10.1039/d4sc05428h

Keywords: Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms, Spin states

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

DNA base pairs: the effect of the aromatic ring on the strength of the Watson–Crick hydrogen bonding

Authors: Celine Nieuwland, Michiel J. van Well, Laia Guillaumes, Anna de Vey Mestdagh, Lianne Dekker, Cynthia Nieuweboer, Sílvia Simon, Célia Fonseca Guerra

Organic & Biomolecular Chemistry, 2025, 23, 43, 9972-9979

DOI: 10.1039/d5ob00819k

Capturing electronic substituent effect with effective atomic orbitals

Authors: Gerard Comas-Vilà, Pedro Salvador

Physical Chemistry Chemical Physics, 2025, 27, 20, 10482-10491

DOI: 10.1039/d5cp01299f

Keywords: Chemical bonding, Computational chemistry, Ligand design, Real-space analysis

Electrophilic insertion and ring growth in 1,2,5-azadiborolidines: theoretical evidence for boron-driven expansion

Authors: Victor A. Lucas-Rosales, Miguel A. Vázquez, Gabriel Merino, Albert Poater, J. Oscar C. Jiménez-Halla

Organic Chemistry Frontiers, 2025, 12, 19, 5146-5156

DOI: 10.1039/d5qo01081k

Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Sustainable catalysis

Towards the activity of twisted acyclic amides

Authors: Michele Tomasini, Lucia Caporaso, Michal Szostak, Albert Poater

RSC Advances, 2025, 15, 11, 8207-8212

DOI: 10.1039/d5ra00229j

Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Predictive Chemistry, Reaction mechanisms

Mechanism and optimization of ruthenium-catalyzed oxalamide synthesis using DFT

Authors: Roger Monreal-Corona, Nicolas Joly, Sylvain Gaillard, Jean-Luc Renaud, Marc Valero, Enric Mayolas, Anna Pla-Quintana, Albert Poater

Dalton Transactions, 2025, 54, 4, 1655-1664

DOI: 10.1039/d4dt03182b

Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

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

An iterative synthesis of poly-substituted indole oligomers reveals a short effective conjugation length in eumelanin model compounds

Authors: Haiyan Huang, Lilia Kinziabulatova, Anju Manickoth, Yiming Zhang, Marisa A. Barilla, Lluís Blancafort, Bern Kohler, Jean-Philip Lumb

Chemical Science, 2025, 16, 10, 4537-4548

DOI: 10.1039/d4sc08610d

Keywords: Computational chemistry, Spectroscopy

Data Analysis and Chemometrics in X-Ray Fluorescence and Applications

Authors: E. Marguí, E. de Almeida, E. Besalú, I. Queralt, Y. Bolaños, F. L. Melquiades

X-Ray Fluorescence Spectroscopy and Chemometrics, 2025, 139-159

DOI: 10.1007/978-3-031-98375-7_6

Aromatic C–H hydroxylation reactions catalysed by nickel( ii ) complexes of monoanionic ligands

Authors: Anjana Rajeev, Sethuraman Muthuramalingam, Muniyandi Sankaralingam

RSC Advances, 2025, 15, 50, 42900-42909

DOI: 10.1039/d5ra07204b

Pursuit of singlet fission fulvene candidates using inverse design

Authors: Irene Casademont-Reig, Roger Monreal-Corona, Eline Desmedt, Freija De Vleeschouwer, Mercedes Alonso

Digital Discovery, 2025, 4, 8, 2156-2174

DOI: 10.1039/d4dd00389f

2024

Interplay Between Substrate Polarity and Protein Dynamics in Evolved Kemp Eliminases

Authors: Francesca Peccati, Elizabeth L. Noey, K. N. Houk, Silvia Osuna, Gonzalo Jiménez‐Osés

ChemCatChem, 2024, 16, 17

DOI: 10.1002/cctc.202400444

Keywords: Enzyme design

From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV–Vis Absorption Spectra

Authors: Sílvia Escayola, Jorge Labella, Dariusz W. Szczepanik, Albert Poater, Tomas Torres, Miquel Solà, Eduard Matito

Inorganic Chemistry, 2024, 63, 39, 18251-18262

DOI: 10.1021/acs.inorgchem.4c03139

Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Organometallics

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

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