A5069700117- Advanced Chemical Physics Studies
- Crystallography and molecular interactions
- High-pressure geophysics and materials
- Machine Learning in Materials Science
- Protein Structure and Dynamics
- Organic and Molecular Conductors Research
- Molecular Spectroscopy and Structure
- Superconductivity in MgB2 and Alloys
- Computational Drug Discovery Methods
- Iron-based superconductors research
- Spectroscopy and Quantum Chemical Studies
- Rare-earth and actinide compounds
- Quantum, superfluid, helium dynamics
- Monoclonal and Polyclonal Antibodies Research
- Free Radicals and Antioxidants
- Enzyme Structure and Function
- Cold Atom Physics and Bose-Einstein Condensates
- Inorganic Fluorides and Related Compounds
- Quantum Mechanics and Non-Hermitian Physics
- Magnetic and transport properties of perovskites and related materials
- Inorganic Chemistry and Materials
- Advanced Condensed Matter Physics
- Protein purification and stability
Sorbonne Université
2021-2024
Laboratoire de Chimie Théorique
2021-2024
Centre National de la Recherche Scientifique
2021-2024
Université Paris Cité
2024
Laboratoire Jacques-Louis Lions
2023-2024
University of Chile
2019-2022
Sorbonne University Abu Dhabi
2022
Abstract By analyzing structural and electronic properties of more than a hundred predicted hydrogen-based superconductors, we determine that the capacity creating an bonding network between localized units is key to enhance critical temperature in superconductors. We define magnitude named as networking value, which correlates with better any other descriptor analyzed thus far. classifying studied compounds according their nature, observe such correlation bonding-type independent, showing...
It is well-known that the activity and function of proteins strictly correlated with their secondary, tertiary, quaternary structures. Their biological role regulated by conformational flexibility global fold, which, in turn, largely governed complex noncovalent interaction networks. Because large size proteins, analysis networks challenging, but can provide insights into energetics changes or protein–protein protein–ligand interactions. The (NCI) index, based on reduced density gradient, a...
It has become recently clear that chemical bonding under pressure is still lacking guiding principles for understanding the way electrons reorganize when their volume constrained. As an example, it been shown simple metals can insulators (aka electrides) submitted to high enough pressures. This lead general believe “a fundamental yet empirically useful of how alters chemistry elements lacking” [R. J. Hemley, High Pressure Res. 30, 581 (2010)]. In this paper, we are interested in studying...
We present an efficient criterion for probing the critical temperature of hydrogen based superconductors. start by expanding applicability 3D descriptors electron localization to superconducting states within framework DFT. first apply this descriptor a model system, chain, which allows prove two main concepts: i) that changes very little when transition from normal state takes place, i.e. it can be described at DFT level state; and ii) formation molecules characterized theoretical...
The superconducting electron localization can be obtained from a common solid-state calculation, where correlation is introduced as redistribution of electrons around the Fermi level. This applied to two typical superconductors, H 3 S and LaH 10 .
We present an efficient criterion for doing fast estimations of the critical temperature hydrogen-based superconductors. start by expanding applicability three-dimensional descriptors electron localization to superconducting states within framework density functional theory (DFT). first apply this descriptor a model system, hydrogen chain, which allows one prove two main concepts: (i) changes very little when transition from normal state takes place, i.e., it can be described at DFT level...
Dynamic Orbital Forces (DOF) and Non-Covalent Interactions (NCIs) are used to analyze the attractive/repulsive interactions responsible of conformational preference ethane some related compounds. In ethane, it is found that stabilization staggered conformation with respect adiabatic eclipsed one arises from both attractive repulsive in CH3⋯CH3. Attractive ones predominant a ratio 2 : 1, an important role σ MO. On contrary, vertical almost only π interactions. Weak long-range H⋯H repulsions...
TcESTIME predicts critical temperatures of hydrogen-based superconductors from DFT electronic properties in a matter seconds, integrating complex-network algorithm, machine learning fit, and user-friendly web interface.
Dynamic Orbital Forces (DOF) and Non-Covalent Interactions (NCIs) allow an analysis of the attractive/repulsive interactions whose variations lead to staggered preference ethane some related compounds. In ethane, it is found that CH3···CH3 attractive are predominant in with respect adiabatic eclipsed conformation, important contribution. On contrary, vertical destabilized almost only by repulsive interactions. Weak long-range H···H repulsions favor conformation. From sum DOFs, energy...