Search Results - "Ferrer, Maxime"

Theoretical study of the formation of pyrazole and indazole carbamic acids by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose

“…A theoretical study of the formation of carbamic acids of pyrazole and indazole has been carried out using DFT computational methods. The effects of the…”
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Reactivity of a model of B3P3-doped nanographene with up to three CO2 molecules by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva-Enrich, Josep M.

“…The reactivity of a B 3 P 3 -doped hexa-cata-hexabenzocoronene, as a model of nanographene (B 3 P 3 -NG), towards carbon dioxide was studied at the DFT…”
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Understanding the coupling of non-metallic heteroatoms to CO2 from a Conceptual DFT perspective by Ferrer, Maxime, Elguero, José, Alkorta, Ibon, Azofra, Luis Miguel

“…Context A Conceptual DFT (CDFT) study has been carry out to analyse the coupling reactions of the simplest amine (CH 3 NH 2 ), alcohol (CH 3 OH), and thiol (CH…”
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Computational design for enantioselective CO2 capture: asymmetric frustrated Lewis pairs in epoxide transformations by Ferrer, Maxime, Iribarren, Iñigo, Renningholtz, Tim, Alkorta, Ibon, Trujillo, Cristina

“…Carbon capture and utilisation (CCU) technologies offer a compelling strategy to mitigate rising atmospheric carbon dioxide levels. Despite extensive research…”
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Borane derivatives of five-membered N-heterocyclic rings as frustrated Lewis pairs: activation of CO2 by Ferrer, Maxime, Alkorta, Ibon, Oliva-Enrich, Josep M., Elguero, José

“…The reaction of seventeen borane derivatives of five-membered N-heterocyclic rings (BNHRs) with CO 2 has been studied by means of DFT calculations. Several…”
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Hückeloid model for planar boranes by Klein, Douglas J., Ferrer, Maxime, Elguero, José, Bytautas, Laimutis, Oliva-Enrich, Josep M.

“…Diborane has long been realized as analogous to ethylene in terms of frontier molecular orbitals (MOs), their symmetries and splitting patterns. But might…”
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Carboranes as Lewis Acids: Tetrel Bonding in CB11H11 Carbonium Ylide by Ferrer, Maxime, Alkorta, Ibon, Elguero, José, Oliva-Enrich, Josep M.

“…High-level quantum-chemical computations (G4MP2) are carried out in the study of complexes featuring tetrel bonding between the carbon atom in the carbenoid…”
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On the 3D → 2D Isomerization of Hexaborane(12) by Oliva-Enrich, Josep M., Alkorta, Ibon, Elguero, José, Ferrer, Maxime, Burgos, José I.

“…By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction…”
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Computational Insights into Cinchona‐Based Phase Transfer Catalysis for Asymmetric Conjugate Cyanation by Iribarren, Iñigo, Ferrer, Maxime, Alkorta, Ibon, Trujillo, Cristina

“…The synthesis of asymmetric organic molecules has experienced a huge development over the last few decades. Phase‐transfer catalysis has been proven to be one…”
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Computational Insights into Cinchona‐Based Phase Transfer Catalysisfor Asymmetric Conjugate Cyanation by Iribarren, Iñigo, Ferrer, Maxime, Alkorta, Ibon, Trujillo, Cristina

“…The synthesis of asymmetric organic molecules has experienced a huge development over the last few decades. Phase‐transfer catalysis has been proven to be one…”
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Use of 5,10‐Disubstituted Dibenzoazaborines and Dibenzophosphaborines as Cyclic Supports of Frustrated Lewis Pairs for the Capture of CO 2 by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva‐Enrich, Josep M.

“…Abstract The front cover artwork is provided by Prof. Ibon Alkorta′s group at the Instituto de Química Médica (CSIC) and Instituto de Química‐Física Rocasolano…”
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Front Cover: Use of 5,10‐Disubstituted Dibenzoazaborines and Dibenzophosphaborines as Cyclic Supports of Frustrated Lewis Pairs for the Capture of CO2 (ChemPhysChem 18/2022) by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva‐Enrich, Josep M.

“…The Front Cover represents the capture of carbon dioxide by tricyclic 5,10‐disubstituted dibenzoazaborines and dibenzophosphaborines as cyclic supports of…”
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Front Cover: Use of 5,10‐Disubstituted Dibenzoazaborines and Dibenzophosphaborines as Cyclic Supports of Frustrated Lewis Pairs for the Capture of CO 2 (ChemPhysChem 18/2022) by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva‐Enrich, Josep M.

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Computational design for enantioselective CO 2 capture: asymmetric frustrated Lewis pairs in epoxide transformations by Ferrer, Maxime, Iribarren, Iñigo, Renningholtz, Tim, Alkorta, Ibon, Trujillo, Cristina

“…Carbon capture and utilisation (CCU) technologies offer a compelling strategy to mitigate rising atmospheric carbon dioxide levels. Despite extensive research…”
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Capture of CO2 by Melamine Derivatives: A DFT Study Combining the Relative Energy Gradient Method with an Interaction Energy Partitioning Scheme by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva-Enrich, Josep M.

“…A theoretical study of the interaction between melamine and CO2 was carried out using density functional theory (DFT) with the B3LYP-D3­(BJ)/aug-cc-pVTZ level…”
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Capture of CO 2 by Melamine Derivatives: A DFT Study Combining the Relative Energy Gradient Method with an Interaction Energy Partitioning Scheme by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva-Enrich, Josep M

“…A theoretical study of the interaction between melamine and CO was carried out using density functional theory (DFT) with the B3LYP-D3(BJ)/aug-cc-pVTZ level of…”
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Quantum-chemical study of atomic X 30 trefoil knots with X = {H, He, Li, Be, B, C} by Ferrer, Maxime, Burgos, José I., Klein, Douglas J., Oliva-Enrich, Josep M.

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(Pyridin-2-ylmethyl)triel Derivatives as Masked Frustrated Lewis Pairs. Interactions and CO 2 -Sequestration by Ferrer, Maxime, Alkorta, Ibon, Elguero, Jose, Oliva-Enrich, Josep M

“…The isolated (pyridin-2-ylmethyl)triel derivatives (triel=B, Al and Ga) show an intramolecular N⋅⋅⋅Tr triel bond as shown by compounds found in the Cambridge…”
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Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N‑Heterocycles with Silane/Germane Groups by Ferrer, Maxime, Alkorta, Ibon, Elguero, José, Oliva-Enrich, Josep M

“…Frustrated Lewis pairs (FLPs) based on nitrogen heterocycles (pyridine, pyrazole, and imidazole) with a silane or germane group in the α-position of a nitrogen…”
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Cover Feature: Production of Dihydrogen Using Ammonia Borane as Reagent and Pyrazole as Catalyst (ChemPhysChem 17/2023) by Delgado Gómez, Marta, Marazzi, Marco, Elguero, José, Ferrer, Maxime, Alkorta, Ibon

“…The Cover Feature illustrates the reaction of ammonia borane catalyzed by pyrazole yielding dihydrogen and amino borane. The results point toward a catalytic…”
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