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Results: 1953

Duenpen Unjaroen, Daniél R. Duijnstee, Marika Di Berto Mancini, Juan Chen, Ronald Hage, Marcel Swart, Wesley R. Browne
Role of non-redox innocent ligand units in the oxidation of alcohols with H2O2 catalyzed by μ-oxido-diiron(III) bis-phenolato polypyridyl complexes
Journal of Inorganic Biochemistry, 2024, 260, 112698-
DOI: 10.1016/j.jinorgbio.2024.112698
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms, Spectroscopy

Samahe Sadjadi, Mohammad Fahimizadeh, Naeimeh Bahri-Laleh, Md Bin Yeamin, Peng Yuan, Albert Poater
New halloysite-supported bio-based acidic ionic liquid as an efficient catalyst for conversion of fructose to 5-hydroxymethylfurfural: A combined experimental and computational studies
Journal of Molecular Liquids, 2024, 410, 125650-
DOI: 10.1016/j.molliq.2024.125650
OpenAccess: Link
Keywords: Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms

Amirhossein Ghavampoor, Naeimeh Bahri-Laleh, Samahe Sadjadi, Mehdi Nekoomanesh, Amir Vahid, Josep Duran, Maciej Spiegel, Albert Poater
A green approach to synthesize polybutene lubricants from mixed C4 monomers using supported dendritic ionic liquids
Journal of Molecular Liquids, 2024, 412, 125814-
DOI: 10.1016/j.molliq.2024.125814
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Organometallics

Sergei F. Vyboishchikov
Solvation Enthalpies and Free Energies for Organic Solvents through a Dense Neural Network: A Generalized-Born Approach
Liquids, 2024, 4, 525-538
DOI: 10.3390/liquids4030030
OpenAccess: Link
Keywords: Machine learning, Method development

Mostafa Ahmadi, Albert Poater, Sebastian Seiffert
Decoding Coordination Geometry Enforcement in Metallo-supramolecular Polymer Networks from Macroscopic Rheological Signatures
Macromolecules, 2024, 57, 8803-8812
DOI: 10.1021/acs.macromol.4c01380
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Nanocages, Predictive Chemistry

Arash Shams, Fereshteh Karkhaneh, Mehrsa Emami, HamidReza Teimoury, HosseinAli Khonakdar, Àngel Oliveras, Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater, Naeimeh Bahri-Laleh
Ziegler-Natta catalyst particle size control in propylene/α-olefin (co)polymerizations
Molecular Catalysis, 2024, 553, 113748-
DOI: 10.1016/j.mcat.2023.113748
OpenAccess: Link
Keywords: Organometallics, Regioselectivite functionalization, Sustainable Catalysis

Javier A. Menendez, Elisabet Cuyàs, JoseAntonio Encinar, Travis Vander Steen, Sara Verdura, Àngela Llop-Hernández, Júlia López, Eila Serrano-Hervás, Sílvia Osuna, Begoña Martin-Castillo, Ruth Lupu
Fatty acid synthase (FASN ) signalome: A molecular guide for precision oncology
Molecular Oncology, 2024, 18, 479-516
DOI: 10.1002/1878-0261.13582
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Jun Wang, Yuting Huang, Yajing Wang, Bo Durbeej, Lluís Blancafort
Investigating Excited States and Absorption Spectra of the Poly-cyclopenta-dithiophene-benzothiadiazole Oligomers (Poly-CPDTBT)—A Theoretical Study
Molecules, 2024, 29, 5348-
DOI: 10.3390/molecules29225348
OpenAccess: Link
Keywords: Computational chemistry, Electron and energy transfer, Excited states, Photovoltaic materials

Markus Freiberger, Olga A. Stasyuk, M. Eugenia Pérez-Ojeda, Luis A. Echegoyen, Miquel Solà, Thomas Drewello
Stability of [10–12]cycloparaphenylene complexes with pristine fullerenes C_76,78,84 and endohedral metallofullerenes M₃ N@C_78,80
Nanoscale, 2024, 16, 21068-21076
DOI: 10.1039/d4nr02287d
OpenAccess: Link
Keywords: Chemical bonding, Joint Exp-Comp, Non-covalent interactions, Supramolecular chemistry

Jinyan Rui, Xinpeng Mu, Jordi Soler, Jared C. Paris, Yisong Guo, Marc Garcia-Borràs, Xiongyi Huang
Merging photoredox with metalloenzymatic catalysis for enantioselective decarboxylative C(sp3)‒N3 and C(sp3)‒SCN bond formation
Nat Catal, 2024, 7, 1394-1403
DOI: 10.1038/s41929-024-01257-7
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design