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Results: 1984

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

Roberto Sánchez-Naya, JuanPablo Cavalieri, Jorge Albalad, Alba Cortés-Martínez, Kaiyu Wang, Carles Fuertes-Espinosa, Teodor Parella, Sara Fiori, Esteve Ribas, Aitor Mugarza, Xavi Ribas, Jordi Faraudo, Omar M. Yaghi, Inhar Imaz, Daniel Maspoch
Excision of organic macrocycles from covalent organic frameworks
Science, 2025, 388, 1318-1323
DOI: 10.1126/science.adw4126
OpenAccess: –
Keywords: Nanomaterials, Oxidation, Supramolecular chemistry

Xuzhong Shen, Xiahe Chen, Yihang Xiao, Jesse B. Brown, James G. Zhang, Xinyuan Ji, Jinyan Rui, Marc Garcia-Borrà;s, Yi Rao, Yunfang Yang, Xiongyi Huang
Enantioconvergent benzylic C(sp³ )‒N coupling with a copper-substituted nonheme enzyme
Science, 2025, 389, 741-746
DOI: 10.1126/science.adt5986
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design

Muhammad Ehtisham, Muhammad Saeed-Ul-Hassan, Albert Poater
A comprehensive review of approaches, systems, and materials used in adsorption-based atmospheric water harvesting
Science of The Total Environment, 2025, 958, 177885-
DOI: 10.1016/j.scitotenv.2024.177885
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Nanomaterials, Sustainable Catalysis, Translational research

Gibu George, Dmitry I. Sharapa, Anton J. Stasyuk, Albert Poater, Miquel Solà, Sergio Posada-Pérez
Surface engineering for enhanced perovskite solar cells: Fullerene-mediated trap state formation on CsPbI3 (001) surface
Solar Energy Materials and Solar Cells, 2025, 283, 113441-
DOI: 10.1016/j.solmat.2025.113441
OpenAccess: Link
Keywords: Electron and energy transfer, Non-covalent interactions, Photovoltaic materials

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

Andrea Álvarez-Núñez, Rudraditya Sarkar, Valeria Dantignana, Jin Xiong, Yisong Guo, Josep M. Luis, Miquel Costas, Anna Company
Intramolecular C–H Oxidation in Iron(V)-oxo-carboxylato Species Relevant in the γ-Lactonization of Alkyl Carboxylic Acids
ACS Catal., 2024, 14, 14183-14194
DOI: 10.1021/acscatal.4c01258
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Reaction mechanisms, Regioselectivite functionalization

Marcel Staar, Lina Ahlborn, Miquel Estévez-Gay, Katharina Pallasch, Sélvia Osuna, Anett Schallmey
A Dynamic Loop in Halohydrin Dehalogenase HheG Regulates Activity and Enantioselectivity in Epoxide Ring Opening
ACS Catal., 2024, 14, 15976-15987
DOI: 10.1021/acscatal.4c04815
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Cristina Duran, Thomas Kinateder, Caroline Hiefinger, Reinhard Sterner, Sílvia Osuna
Altering Active-Site Loop Dynamics Enhances Standalone Activity of the Tryptophan Synthase Alpha Subunit
ACS Catal., 2024, 14, 16986-16995
DOI: 10.1021/acscatal.4c04587
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design