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2026

6, 7, 8 and 9-membered bis(N-heterocyclic carbene)platinum(II) metallacycles: Effect of the chelate bridge and N-substituents on structures, NMR chemical shifts and cytotoxicity

Authors: Sathiyamoorthy Murugesan, Hasan Almohsin, Fahdnul Ashim, Jebiti Haribabu, Juan F. Santibanez, Tatjana Srdic-Rajic, Wissam Iali, Abdul Rajjak Shaikh, Josep Duran, Albert Poater, Bassam El Ali, Mohammed Fettouhi

Inorganic Chemistry Communications, 2026, 194, 117533

DOI: 10.1016/j.inoche.2026.117533

A brief journey through aromaticity indices

Authors: Sílvia Escayola, Miquel Solà, Albert Poater

Theoretical Chemistry Accounts, 2026, 145, 11-12

DOI: 10.1007/s00214-026-03342-5

DFT and machine learning insights into productive versus self-metathesis selectivity in ruthenium-catalyzed ethenolysis

Authors: Daniel E. Trujillo-González, Kamil Szychta, Albert Poater, Juan V. Alegre-Requena, Bartosz Trzaskowski, J. Pablo Martínez

Journal of Catalysis, 2026, 463, 117142

DOI: 10.1016/j.jcat.2026.117142

Enhancement of antibacterial activity and controlled drug release in Polyalphaolefins via chitosan-PAO Nanohybrid strategy

Authors: Somayyeh Sadat Afi Kheljani, Mehdi Nekoomanesh-Haghighi, Mohammad Atai, Zahra Izadi Kahkeshi, Thalía Ortiz-Garcia, Josep Duran, Albert Poater, Naeimeh Bahri-Laleh

International Journal of Biological Macromolecules, 2026, 382, 154256

DOI: 10.1016/j.ijbiomac.2026.154256

Mechanism for Aromatic Nitration Catalyzed by Cytochrome P450 Enzymes from Rufomycin Biosynthesis

Authors: Alicia M. Kirk, Jemma Gullick, Yongwei Zhao, Ralf B. Schittenhelm, Ferran Feixas, Hiroya Tomita, Yohei Katsuyama, Yasuo Ohnishi, James J. De Voss, Max J. Cryle, Marc Garcia-Borràs

Journal of the American Chemical Society, 2026, 148, 39, 41873-41885

DOI: 10.1021/jacs.6c05584

Bimetallic Aluminum Hydride s-Block (Li, Na, K) Compounds in Catalytic Hydroboration

Authors: Enric Sabater, Benedikt Meiser, Daniel Schroeder, Bernd Morgenstern, Eva Hevia, Diego M. Andrada

Inorganic Chemistry, 2026, 65, 41, 24129-24144

DOI: 10.1021/acs.inorgchem.6c02398

Comparative Evaluation of Two Fluorescent Covalent Probes for Nucleophilic Amino Acid Sensing

Authors: Jacopo Venditti, Marco Paolino, Germano Giuliani, Gabriele Manenti, Alessandro Donati, Claudia Bonechi, Beatrice De Bonis, Giusy Tassone, Samuele Maramai, Chiara Botta, Lluís Blancafort, Andrea Cappelli

ChemBioChem, 2026, 27, 19

DOI: 10.1002/cbic.70547

Metal-Containing Borane and Hydrocarbon Sandwich Complexes: Exploring the 2D–3D Aromaticity Dilemma

Authors: Zahra Noori, Clara Viñas, Miquel Solà, Francesc Teixidor, Jordi Poater

Inorganic Chemistry, 2026, 65, 40, 23833-23844

DOI: 10.1021/acs.inorgchem.6c03817

Quaternary ammonium salt ionic liquids as catalysts in the cycloaddition reaction of epoxides with CO2 in the presence of hydrogen bond donors

Authors: Thalia Ortiz-Garcia, Mahrou Moshfeghnia, Rabab Maqsood, Montserrat Rodríguez-Pizarro, Quim Tarrés, Anna Pla-Quintana, Valerio D'Elia, Sergio Posada-Pérez, Albert Poater

Journal of Molecular Liquids, 2026, 459, 129824

DOI: 10.1016/j.molliq.2026.129824

Unstabilized radicals find their direction

Authors: Miquel Costas

Chem, 2026, 12, 10, 103255

DOI: 10.1016/j.chempr.2026.103255

Energetic Preferences in Cyclic π-Conjugated Systems: Aromaticity Localizes and Antiaromaticity Spreads

Authors: Miquel Solà, Luigi Cavallo

Chemistry, 2026, 8, 1, 7

DOI: 10.3390/chemistry8010007

Rh-Catalyzed Cycloaddition Cascade of Allenynes and Maleimides: A Powerful Strategy for Constructing Complex Pentacyclic Structures with a Bicyclo[2.2.2]octene Core

Authors: Elias A. Romero-Cavagnaro, Albert Artigas, Anna Pla-Quintana, Anna Roglans

Organic Letters, 2026, 28, 1, 141-146

DOI: 10.1021/acs.orglett.5c04524

Characterization of a Silver Vinylcarbene Intermediate in Carbene–Alkyne Metathesis and Its Concerted C(sp 2 )–H Bond Insertion

Authors: Àlex Díaz-Jiménez, Roger Monreal-Corona, Arijit Saha, Andrea Álvarez-Núñez, Anna Company, Teodor Parella, Pedro J. Pérez, Ana Caballero, Anna Roglans, Albert Poater, Anna Pla-Quintana

Journal of the American Chemical Society, 2026, 148, 3, 3689-3696

DOI: 10.1021/jacs.5c19806

Uncertainty Quantification in Molecular Machine Learning for Property Predictions under Data Shifts

Authors: Raquel Parrondo-Pizarro, Jessica Lanini, Raquel Rodríguez-Pérez

Journal of Chemical Information and Modeling, 2026, 66, 2, 923-935

DOI: 10.1021/acs.jcim.5c02381

Boosting Reversible Photocontrol of a Photoxenase by an Engineered Conformational Shift

Authors: Sabrina Mandl, Janet Sánchez, Miquel Estévez, Astrid Bruckmann, Caroline Hiefinger, Sílvia Osuna, Andrea Hupfeld

Angewandte Chemie International Edition, 2026, 65, 4

DOI: 10.1002/anie.202518896

Rigidifying Qubit Candidates in a Cu‐Porphyrin Nanohoop: Dipolar Coupling in Spin Pairs and Spin‐Polarized Ground State

Authors: Xingmao Chang, Ashley J. Redman, Linda Zedler, Louis Blechschmidt, Adriana Sacristán‐Martín, Fabian Schwer, Inhar Imaz, Markus P. B. Wiedmaier, Xavi Ribas, Daniel Maspoch, Benjamin Dietzek‐Ivanšić, Sabine Richert, Max von Delius

Angewandte Chemie International Edition, 2026, 65, 4

DOI: 10.1002/anie.202522950

Skeletal Rearrangement of Biaryls via Rhodium-Azirine Intermediate: A Route to Solid-State Emissive Polycyclic Sulfamates

Authors: Nil Insa-Carreras, Àlex Díaz-Jiménez, Andrea Pinto, Laura Rodríguez, Albert Poater, Anna Roglans, Anna Pla-Quintana

ACS Catalysis, 2026, 16, 1, 189-196

DOI: 10.1021/acscatal.5c06179

Atomic Charges via Gradient Boosting: Development and Application for Solvation Energies in Organic Solvents

Authors: Sergei F. Vyboishchikov

Journal of Computational Chemistry, 2026, 47, 2

DOI: 10.1002/jcc.70310

Engineered Leaf‐Branch Compost Cutinase with Enhanced PET Degradation Across a Broad Temperature Range

Authors: Kavita G. Ramnath, Colin T. Pierce, Guillem Casadevall, Silvia Osuna, Jadyn Ide‐Pech, Bryan Zeng, Vishnu Iyer, Romas J. Kazlauskas, Richard A. Gross

ChemSusChem, 2026, 19, 1

DOI: 10.1002/cssc.202501789

Terminal alkyne formation by a pyridoxal phosphate-dependent enzyme

Authors: Jason B. Hedges, Jorge A. Marchand, Carla Calvó-Tusell, Zi-Wang Wei, Douglas C. Millar, Marc Garcia-Borràs, Michelle C. Y. Chang, Katherine S. Ryan

Nature Chemical Biology, 2026, 22, 1, 77-86

DOI: 10.1038/s41589-025-01954-9

Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

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