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Results: 263

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

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

Masoud Komeijani, Naeimeh Bahri-Laleh, Zohreh Mirjafary, Massimo Christian D’Alterio, Morteza Rouhani, Hossein Sakhaeinia, Amin Hedayati Moghaddam, Seyed Amin Mirmohammadi, Albert Poater
PLA/PMMA Reactive Blending in the Presence of MgO as an Exchange Reaction Catalyst
Polymers, 2025, 17, 845-
DOI: 10.3390/polym17070845
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Miquel Solà, Dariusz W. Szczepanik
Molecular aromaticity: a quantum phenomenon
Pure and Applied Chemistry, 2025, 97, 1149-1157
DOI: 10.1515/pac-2025-0465
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Nanomaterials

Michele Tomasini, Lucia Caporaso, Michal Szostak, Albert Poater
Towards the activity of twisted acyclic amides
RSC Adv., 2025, 15, 8207-8212
DOI: 10.1039/D5RA00229J
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Predictive Chemistry, Reaction mechanisms

Mahsa Karimi, Samahe Sadjadi, Hassan Arabi, Naeimeh Bahri-Laleh, Albert Poater
Pd nanoparticles supported on modified magnetic kaolin as a novel hydrogenation catalyst
Surfaces and Interfaces, 2025, 60, 106037-
DOI: 10.1016/j.surfin.2025.106037
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Almudena Inchausti, Rosa Mollfulleda, Marcel Swart, Josefina Perles, Santiago Herrero, ValentínG. Baonza, Mercedes Taravillo, Álvaro Lobato
Torsion Effects Beyond the δ Bond and the Role of π Metal‐Ligand Interactions
Advanced Science, 2024, 11, 2401293
DOI: 10.1002/advs.202401293
OpenAccess: Link
Keywords: Chemical bonding, Homogeneous catalysis, Spectroscopy

SandeepKumar Thakur, Nil Roig, Roger Monreal-Corona, Jens Langer, Mercedes Alonso, Sjoerd Harder
Similarities and Differences in Benzene Reduction with Ca, Sr, Yb and Sm: Strong Evidence for Tetra‐Anionic Benzene
Angew Chem Int Ed, 2024, 63, e202405229
DOI: 10.1002/anie.202405229
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding