Sı́lvia Simon
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View article: (q, γ)-Bernstein Basis Functions on the Interval [a ; b]
(q, γ)-Bernstein Basis Functions on the Interval [a ; b] Open
In this paper, we present a novel set of (q, γ)-Bernstein basis functions that are parameterized by q and and defined over an interval. We give detailed proofs for several key properties of these functions, including the partition of unity…
View article: CCDC 2285384: Experimental Crystal Structure Determination
CCDC 2285384: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2285382: Experimental Crystal Structure Determination
CCDC 2285382: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2285383: Experimental Crystal Structure Determination
CCDC 2285383: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Luminescent Chiral Furanol‐PAHs via Straightforward Ni‐Catalysed C<sub>sp2</sub>−F Functionalization: Mechanistic Insights into the Scholl Reaction
Luminescent Chiral Furanol‐PAHs via Straightforward Ni‐Catalysed C<sub>sp2</sub>−F Functionalization: Mechanistic Insights into the Scholl Reaction Open
Here we report the stepwise synthesis of new nanographenes (NGs) and polycyclic aromatic hydrocarbons (PAHs) obtained via Scholl ring fusion applied at aromatic homologation compounds, which are obtained through one‐step Ni‐catalysed C sp2…
View article: Effect of support hydrophobicity of halloysite‐based catalysts on the polyalphaolefin hydrofinishing performance
Effect of support hydrophobicity of halloysite‐based catalysts on the polyalphaolefin hydrofinishing performance Open
Hydrogenation of polyalphaolefins (PAOs) is an industrial process catalyzed by supported precious metals. In this regard, halloysite (Hal) clay has been proven as an efficient support for the immobilization of Pd nanoparticles and developm…
View article: Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations Open
The mechanisms for the formation of N‐substituted hydrazones by coupling of alcohols and hydrazine, achieved by the sequential processes of acceptorless dehydrogenation and borrowing hydrogen, has been unveiled by density functional theory…
View article: Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C<sub>60</sub>: A Computational Study
Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C<sub>60</sub>: A Computational Study Open
Fullerenes have potential applications in many fields. To reach their full potential, fullerenes have to be functionalized. One of the most common reactions used to functionalize fullerenes is the Diels-Alder cycloaddition. In this case, i…
View article: Unveiling the complexity of the dual gold(I) catalyzed intermolecular hydroamination of alkynes leading to vinylazoles
Unveiling the complexity of the dual gold(I) catalyzed intermolecular hydroamination of alkynes leading to vinylazoles Open
The conversion of alkynes into functionalised alkenes catalyzed by Au(NHC) complexes (NHC = N-heterocyclic carbene) is a fundamental and atom-economical transformation yet its mechanistic understanding is limited. In order to shed light on…
View article: Resonance-Assisted Hydrogen Bond—Revisiting the Original Concept in the Context of Its Criticism in the Literature
Resonance-Assisted Hydrogen Bond—Revisiting the Original Concept in the Context of Its Criticism in the Literature Open
In the presented research, we address the original concept of resonance-assisted hydrogen bonding (RAHB) by means of the many-body interaction approach and electron density delocalization analysis. The investigated molecular patterns of RA…
View article: Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes
Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes Open
The functionalization of alkynes by Au (N‐heterocyclic carbene, NHC) complexes via the hydrophenoxylation reaction is a paradigm for the discussion between mono and dual metal catalysis. With the aim of mimicking the framework containing t…
View article: Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters
Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters Open
The Milstein's reported discovery of hydrogenation of thioesters directly toward thiols and alcohols catalyzed by a Ru-acridine complex has been studied here by DFT calculations to know the origin of the different performance depending on …
View article: Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene
Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene Open
Different types of [Ind-C(R)-Phenyl]TiCl3 catalysts based on pendant arene containing indenyl (Ind) ligand bearing various types of bridges (R=cyclo‐C5H10 (C1), (CH3)2 (C2), 4-tBu-cyclo‐C5H9 (C3), and cyclo‐C6H12 (C4)) have been synthesize…
View article: Science Education and Artificial Intelligence – A Chatbot on Magic and Quantum Computing as an Educational Tool
Science Education and Artificial Intelligence – A Chatbot on Magic and Quantum Computing as an Educational Tool Open
Artificial Intelligence (AI) has entered the realm of higher education and has become an impressive emerging field. Since AI is starting also to be applied to Science Education, here an assay is provided while the opportunities of AI in a …