Publications

More filters

Results: 2018

Celine Nieuwland, MichielJ. van Well, Laia Guillaumes, Anna de Vey Mestdagh, Lianne Dekker, Cynthia Nieuweboer, Sílvia Simon, Célia Fonseca Guerra
DNA base pairs: the effect of the aromatic ring on the strength of the Watson–Crick hydrogen bonding
Org. Biomol. Chem., 2025, 23, 9972-9979
DOI: 10.1039/D5OB00819K
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Chemical bonding, Computational chemistry, Non-covalent interactions

Manuel Buendía, Anton J. Stasyuk, Salvatore Filippone, Miquel Solà, Nazario Martín
All-carbon supramolecular complexation of a bilayer molecular nanographene with [60] and [70]fullerenes
Org. Chem. Front., 2025, 12, 1438-1443
DOI: 10.1039/D4QO02071E
OpenAccess: –
Keywords: Confined space, Joint Exp-Comp, Nanocages, Non-covalent interactions, Supramolecular chemistry

Hugo Marchi Luciano, Ricard López-Coll, Rubén Álvarez-Yebra, Agustí Lledó
A superior and accessible cavitand receptor for the binding of monoterpenes and sesquiterpenes in water
Org. Chem. Front., 2025, 12, 2266-2272
10.1039/D5QO00161G
OpenAccess: Link
Keywords: Computational chemistry, Confined space, Nanocages, Non-covalent interactions, Supramolecular chemistry

Victor A. Lucas-Rosales, Miguel A. Vàzquez, Gabriel Merino, Albert Poater, J. Oscar C. Jiménez-Halla
Electrophilic insertion and ring growth in 1,2,5-azadiborolidines: theoretical evidence for boron-driven expansion
Org. Chem. Front., 2025, 12, 5146-5156
DOI: 10.1039/D5QO01081K
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Sustainable Catalysis

Ricard López-Coll, Agustí Lledó
Terpene cyclization catalysis with a functional cavitand: driving selectivity through precise molecular recognition
Org. Chem. Front., 2025, [], 5985-5991
DOI: 10.1039/D5QO00922G
OpenAccess: Link
Keywords: Computational chemistry, Confined space, Homogeneous catalysis, Non-covalent interactions, Supramolecular chemistry

Àlex Díaz-Jiménez, Nil Insa-Carreras, Anna Roglans, Anna Pla-Quintana, Miquel Costas
Iron-Catalyzed Intermolecular N–H Insertion Using Acceptor–Acceptor Carbenes Derived from Iodonium Ylides
Org. Lett., 2025, 27, 7804-7809
DOI: 10.1021/acs.orglett.5c02000
OpenAccess: Link
Keywords: Homogeneous catalysis, Reaction mechanisms, Sustainable Catalysis

Luca Menestrina, Raquel Parrondo-Pizarro, Ismael Gómez, Ricard Garcia-Serna, Scott Boyer, Jordi Mestres
Refined ADME Profiles for ATC Drug Classes
Pharmaceutics, 2025, 17, 308-
DOI: 10.3390/pharmaceutics17030308
OpenAccess: Link
Keywords: Chemoinformatics, Machine learning, Translational research

Gerard Comas-Vilà, Pedro Salvador
Capturing electronic substituent effect with effective atomic orbitals
Phys. Chem. Chem. Phys., 2025, 27, 10482-10491
DOI: 10.1039/d5cp01299f
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Ligand design, Real-space analysis

Ricardo Pino-Rios, Rodrigo Báez-Grez, DariuszW. Szczepanik, Miquel Solà
Reply to the ‘Comment on “Designing potentially singlet fission materials with an anti-Kasha behaviour”’ by K. Jindal, A. Majumdar and R. Ramakrishnan,Phys. Chem. Chem. Phys. , 2025,27 , DOI: 10.1039/D4CP02863E
Phys. Chem. Chem. Phys., 2025, 27, 4973-4975
DOI: 10.1039/d4cp04691a
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials

Ricardo Pino-Rios, Rodrigo Báe-Grez, DariuszW. Szczepanik, Miquel Solà
Correction: Designing potentially singlet fission materials with an anti-Kasha behaviour
Phys. Chem. Chem. Phys., 2025, 27, 4976-4976
DOI: 10.1039/D5CP90023A
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials