Advanced Computational Methods for NMR Crystallography

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Publications associées (32)

Investigating Non-equilibrium Physics in Wide Bandgap Semiconductors and Quantum Materials via Ultrafast Spectroscopy

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This thesis uses femtosecond laser spectroscopy in studying strong correlation in condensed matters that are pertinent to future technology: a wide bandgap perovskite and a quantum material, with the employment of ultrafast time-resolved spectroscopy in th ...

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Molecular intercalation in the van der Waals antiferromagnets FePS3 and NiPS3

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We have performed electrochemical treatment of the van der Waals antiferromagnetic materials FePS3 and NiPS3 with the ionic liquid EMIM-BF4, achieving significant molecular intercalation. Mass analysis of the intercalated compounds, EMIMx-FePS3 and EMIMx-N ...

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The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

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Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

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Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

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A thermotropic liquid crystal enables efficient and stable perovskite solar modules

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Perovskite solar cells have seen impressive progress in performance and stability, yet maintaining efficiency while scaling area remains a challenge. Here we find that additives commonly used to passivate large-area perovskite films often co-precipitate du ...

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A Streamline Upwind Petrov-Galerkin Reduced Order Method for Advection-Dominated Partial Differential Equations Under Optimal Control

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In this paper we will consider distributed Linear-Quadratic Optimal Control Problems dealing with Advection-Diffusion PDEs for high values of the Peclet number. In this situation, computational instabilities occur, both for steady and unsteady cases. A Str ...

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Optimal sensitivity for 1H detected relayed DNP of organic solids at fast MAS

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Dynamic nuclear polarization (DNP) combined with high magnetic fields and fast magic angle spinning (MAS) has opened up a new avenue for the application of exceptionally sensitive 1H NMR detection schemes to study protonated solids. Recently, it has been s ...

Academic Press Inc - Elsevier Science2024

Plasmonic Nanostructures for Photocatalysis: Material, Photonic and Electronic Effects

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Plasmonic photochemistry has a large potential to replace energy-intensive chemical processes with low-temperature, low-pressure light-driven chemical reactions. Plasmonic nanostructures have emerged as promising photocatalysts with exceptional and tunable ...

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Machine Learning for Screening Small Molecules as Passivation Materials for Enhanced Perovskite Solar Cells

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Utilization of small molecules as passivation materials for perovskite solar cells (PSCs) has gained significant attention recently, with hundreds of small molecules demonstrating passivation effects. In this study, a high-accuracy machine learning model i ...

Wiley-VCH Verlag Gmbh2024

Automated all-functionals infrared and Raman spectra

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Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

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Enhanced performance of perovskite solar cell via up-conversion YLiF4:Yb, Er nanoparticles

Mounir Driss Mensi, Anwar Qasem M Alanazi, Masaud Hassan S Almalki

We report a simple and effective method for producing lanthanide ion-doped lithium-fluoride-based nanocrystals (YLiF4). We utilized those nanoparticles for up-conversion in fabricated perovskite solar cells. The obtained results shows that the up-conversio ...

Elsevier2024

Towards Scalable Electronics: Synthetic 2D Materials for Large-Area 2D Circuit Integration

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In the past decades, a significant increase of the transistor density on a chip has led to exponential growth in computational power driven by Moore's law. To overcome the bottleneck of traditional von-Neumann architecture in computational efficiency, effo ...

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