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Results: 420

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

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

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

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

Michael Jirasek, Abhishek Sharma, Jessica R. Bame, S. HessamM. Mehr, Nicola Bell, Stuart M. Marshall, Cole Mathis, Alasdair MacLeod, Geoffrey J. T. Cooper, Marcel Swart, Rosa Mollfulleda, Leroy Cronin
Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy
ACS Cent. Sci., 2024, 10, 1054-1064
DOI: 10.1021/acscentsci.4c00120
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Spectroscopy

Keren Iudanov, NoyBracha Nechmad, Albert Poater, N. Gabriel Lemcoff
Selective Cross‐Metathesis Versus Ring‐Closing Metathesis of Terpenes, Taking the Path Less Travelled
Angew Chem Int Ed, 2024, 63, e202412430
DOI: 10.1002/anie.202412430
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Mahsa Karimi, Samahe Sadjadi, Hassan Arabi, Naeimeh Bahri-Laleh, Albert Poater
Design and Synthesis of a Novel Catalytic System Based on Pd Supported on Alumina Extrudates for Hydrotreating of PAO Lubricants
Applied Organom Chemis, 2024, 38, e7730
DOI: 10.1002/aoc.7730
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Organometallics, Reaction mechanisms

Mostafa Ahmadi, Gerard Pareras, MdBin Yeamin, Katrin Amann-Winkel, Albert Rimola, Albert Poater, Sebastian Seiffert
Coordination Geometry and Mineralization in Self-Healing Mussel-Inspired Hydrogels
Chem. Mater., 2024, 36, 3345-3358
DOI: 10.1021/acs.chemmater.4c00037
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Supramolecular chemistry

Jonathan Trouvé, Vanessa Delahaye, Michele Tomasini, Purushothaman Rajeshwaran, Thierry Roisnel, Albert Poater, Rafael Gramage-Doria
Repurposing a supramolecular iridium catalystvia secondary Zn—O=C weak interactions between the ligand and substrate leads toortho -selective C(sp² )–H borylation of benzamides with unusual kinetics
Chem. Sci., 2024, 15, 11794-11806
DOI: 10.1039/D4SC01515K
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Enzyme design, Organometallics, Sustainable Catalysis

Michele Tomasini, Maria Voccia, Lucia Caporaso, Michal Szostak, Albert Poater
Tuning the steric hindrance of alkylamines: a predictive model of steric editing of planar amines
Chem. Sci., 2024, 15, 13405-13414
DOI: 10.1039/D4SC03873H
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Machine learning, Organometallics