The fundamental relation between electrohelicity and molecular optical activity

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Publications associées (31)

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The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...

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For years, immersive interfaces using virtual and augmented reality (AR) for molecular visualization and modeling have promised a revolution in the way how we teach, learn, communicate and work in chemistry, structural biology and related areas. However, m ...

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To bend or not to bend, the dilemma of multiple bonds

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Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

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The Diverse Nature of Ion Speciation at the Nanoscale Hydrophobic/Water Interface

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DNA-segment-capture model for loop extrusion by structural maintenance of chromosome (SMC) protein complexes

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Anatase TiO2 (a-TiO2) exhibits a strong x-ray absorption linear dichroism in the pre-edge, the XANES and the EXAFS at the titanium K edge. In the pre-edge region, the behavior of the A1-A3 and B peaks originating from the 1s - 3d transitions is due to the ...

2019

Sparse Inverse Problems Over Measures: Equivalence Of The Conditional Gradient And Exchange Methods

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We study an optimization program over nonnegative Borel measures that encourages sparsity in its solution. Efficient solvers for this program are in increasing demand, as it arises when learning from data generated by a "continuum-of-subspaces" model, a re ...

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Controlling Ferromagnetic Ground States and Solitons in Thin Films and Nanowires Built from Iron Phthalocyanine Chains

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Iron phthalocyanine (FePc) is a molecular semiconductor whose building blocks are 1D ferromagnetic chains. It is shown that its optical and magnetic properties are controlled by the growth strategy, obtaining extremely high coercivities of over 1 T and mod ...

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In this thesis, original applications of the Density Overlap Region Indicator (DORI), a density dependent bonding descriptor capable of simultaneously capturing covalent and noncovalent interactions, are discussed. The use of scalar fields, such as DORI, w ...

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