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Results: 46

Ankita Puri, Allison McAninch, Sheng Shu, Khashayar Rajabimoghadam, MaximeA. Siegler, Marcel Swart, Isaac Garcia-Bosch
Geometric Control of Cu, Ni and Pd Complexes in the Solid State via Intramolecular H-Bonding Interactions
Inorganica Chimica Acta, 2024, [], 121844-
DOI: 10.1016/j.ica.2023.121844
Keywords: Computational chemistry, High-valent metal complexes, Non-covalent interactions

O. A. Stasyuk, M. Solà, A. J. Stasyuk
Host–guest complexes of perylene bisimide-based metallacage and fullerenes for efficient photoinduced charge separation
J. Mater. Chem. C, 2024, 12, 685-695
DOI: 10.1039/D3TC03412G
Keywords: Electron and energy transfer, Nanocages, Non-covalent interactions, Photovoltaic materials, Supramolecular 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
Keywords: Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Predictive Chemistry, Supramolecular chemistry

AbdulRajjak Shaikh, Anna Vidal-López, Artur Brotons-Rufes, JasonJ. Pajski, Sadain Zafar, RaisulAwal Mahmood, MuhammadUsman Khan, Albert Poater, Mohit Chawla, Luigi Cavallo
Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach
Results in Surfaces and Interfaces, 2024, 14, 100175-
DOI: 10.1016/j.rsurfi.2023.100175
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

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, [], 7715-7729
DOI: 10.1021/acscatal.3c01742
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms

Andreas Schneider, Christian Curado, Thomas B. Lystbaek, Sílvia Osuna, Bernhard Hauer
Harnessing the Structure and Dynamics of the Squalene‐Hopene Cyclase for (−)‐Ambroxide Production**
Angew Chem Int Ed, 2023, 62, e202301607
DOI: 10.1002/anie.202301607
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

O. A. Stasyuk, A. A. Voityuk, Miquel Solà, A. J. Stasyuk
γ-graphynes with extended polyyne chains for efficient photoinduced electron transfer in complexes with fullerenes
Carbon, 2023, 215, 118460-
DOI: 10.1016/j.carbon.2023.118460
Keywords: Electron and energy transfer, Excited states, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry

Sergio Posada-Pérez, Jordi Poater, Naeimeh Bahri-Laleh, Albert Poater
Metallic–Organic Cages (MOCs) with Heterometallic Character: Flexibility-Enhancing MOFs
Catalysts, 2023, 13, 317-
DOI: 10.3390/catal13020317
Keywords: Aromaticity, Computational chemistry, Nanocages, Non-covalent interactions, Supramolecular chemistry

Rubén Álvarez-Yebra, Alba Sors-Vendrell, Agustí Lledó
Intermolecular hydrogen bonding in calix[5]arene derived cavitands regulates the molecular recognition of fullerenes
Chem. Commun., 2023, 59, 11556-11559
DOI: 10.1039/D3CC03780K
Keywords: Confined space, Nanocages, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry

Daniel E. Trujillo-González, Gerardo González, Jose Oscar Carlos Jimenez-Halla, Miquel Solà
Beryllium Compounds for the Carbon–Halogen Bond Activation of Phenyl Halides: The Role of Non-Innocent Ligands
Dalton Trans., 2023, 52, 13068-13078
DOI: 10.1039/D3DT02251J
Keywords: Electron and energy transfer, Excited states, Non-covalent interactions, Photovoltaic materials