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Results: 40

Sílvia Escayola, Naeimeh Bahri-Laleh, Albert Poater
%V _Bur index and steric maps: from predictive catalysis to machine learning
Chem. Soc. Rev., 2024, 53, 853-882
DOI: 10.1039/D3CS00725A
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Machine learning, Predictive Chemistry, Sustainable Catalysis

Michele Tomasini, TainahDorina Marforio, Matteo Calveresi, Albert Poater, Jordi Poater
Computational Insights into the Regioselectivity of 1,3-Dipolar Cycloadditions inside Carbon Nanotubes
J. Phys. Chem. C, 2024, 128, 14961-14971
DOI: 10.1021/acs.jpcc.4c03830
OpenAccess: Link
Keywords: Chemical bonding, Confined space, Nanomaterials, Non-covalent interactions, Predictive Chemistry

Somayyeh Sadat Afi Kheljani, Khadijeh Didehban, Mohammad Atai, Chen Zou, Saeid Ahmadjo, Montserrat Rodríguez-Pizarro, Naeimeh Bahri-Laleh, Albert Poater
In-situ photo-crosslinkable elastomer based on polyalphaolefin/halloysite nanohybrid
Journal of Colloid and Interface Science, 2024, 659, 751-766
DOI: 10.1016/j.jcis.2023.12.185
OpenAccess: –
Keywords: Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Predictive Chemistry, Supramolecular chemistry

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

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

Jonathan Trouvé, Purushothaman Rajeshwaran, Michele Tomasini, Antoine Perennes, Thierry Roisnel, Albert Poater, Rafael Gramage-Doria
Fast and Selective β-C–H Borylation of N-Heterocycles with a Supramolecular Iridium Catalyst: Circumventing Deactivation Pathways and Mechanistic Insights
ACS Catal., 2023, 13, 7715-7729
DOI: 10.1021/acscatal.3c01742
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms

Roger Monreal-Corona, Àlex Díaz-Jiménez, Anna Roglans, Albert Poater, Anna Pla-Quintana
Indolizine synthesis through annulation of pyridinium 1,4‐thiolates and copper carbenes: a predictive catalysis approach
Adv Synth Catal, 2023, 365, 760-766
DOI: 10.1002/adsc.202201277
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Mostafa Ahmadi, Lucas Löser, Gerard Pareras, Albert Poater, Kay Saalwächter, Sebastian Seiffert
Connectivity Defects in Metallo-Supramolecular Polymer Networks at Different Self-Sorting Regimes
Chem. Mater., 2023, 35, 4026-4037
DOI: 10.1021/acs.chemmater.3c00360
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Organometallics, Predictive Chemistry

Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Albert Poater
Au Single Metal Atom for Carbon Dioxide Reduction Reaction
Chemistry, 2023, 5, 1395-1406
DOI: 10.3390/chemistry5020095
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

JesúsAntonio Luque-Urrutia, Thalía Ortiz-García, Miquel Solà, Albert Poater
Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling
Inorganics, 2023, 11, 88-
DOI: 10.3390/inorganics11020088
OpenAccess: Link
Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis