News for imcn
Louvain-La-Neuve
January 11, 2024
Chiral Isochalcogenourea-Catalysed Enantioselective...
Allenoates are versatile building blocks which are primarily activated and controlled using chiral tert. phosphine and tert. amine Lewis bases. We herein report the first example of allenoate activation by using chiral isochalcogenoureas (IChU) for formal (4+2) cycloaddition reactions. Compared...
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December 21, 2023
Ionic Liquids for Non-Aqueous Redox Flow Batteries
Elucidating the Iron-Based Ionic Liquid [C4py][FeCl4]: Structural Insights and Potential for Nonaqueous Redox Flow Batteries
In this study, a low-melting organic-inorganic crystalline ionic liquid compound, N-butyl pyridinium tetrachlorido ferrate (III) is described. The material can...
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December 18, 2023
Non-identical moiré twins in bilayer graphene
The superlattice obtained by aligning a monolayer graphene and boron nitride (BN) inherits from the hexagonal lattice a sixty degrees periodicity with the layer alignment. It implies that, in principle, the properties of the hetero- structure must be identical for 0° and 60° of layer alignment....
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November 22, 2023
Simplified quantum chemistry methods to evaluate...
This review presents the theoretical background concerning simplified quantum chemistry (sQC) methods to compute non-linear optical (NLO) properties and their applications to large systems. To evaluate any NLO responses such as hyperpolarizabilities or two-photon absorption (2PA), one should...
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November 14, 2023
A “gold standard” for computational materials science...
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their...
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