A5065726373- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Advanced NMR Techniques and Applications
- Inorganic Chemistry and Materials
- Cardiac Arrest and Resuscitation
- X-ray Diffraction in Crystallography
- Quantum, superfluid, helium dynamics
- Solid-state spectroscopy and crystallography
- Crystallization and Solubility Studies
- Nanocluster Synthesis and Applications
- Crystal Structures and Properties
- Respiratory Support and Mechanisms
- Organometallic Complex Synthesis and Catalysis
- Traumatic Brain Injury and Neurovascular Disturbances
- Emergency and Acute Care Studies
- Protein Structure and Dynamics
- Thermal Regulation in Medicine
- Iron-based superconductors research
- Health, Medicine and Society
- Zeolite Catalysis and Synthesis
- Magnetism in coordination complexes
- Disaster Response and Management
- Photochemistry and Electron Transfer Studies
- Pesticide and Herbicide Environmental Studies
- Atmospheric Ozone and Climate
Centre Hospitalier Universitaire de Lille
2006-2023
Centre National de la Recherche Scientifique
2013-2023
Université de Toulouse
2013-2023
Laboratoire de Chimie et Physique Quantiques
2014-2023
Université Toulouse III - Paul Sabatier
2014-2023
Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes
2015-2021
Institut des Sciences Chimiques de Rennes
2009-2015
Université de Rennes
2008-2015
École Nationale Supérieure de Chimie de Rennes
2009-2015
Università della Svizzera italiana
2012-2014
The diffusion of protons through water is understood within the framework Grotthuss mechanism, which requires that they undergo structural in a stepwise manner throughout network. Despite long study, this picture oversimplifies and neglects complexity supramolecular structure water. We use first-principles simulations demonstrate currently accepted proton need revision. show hydroxide occurs periods intense activity involving concerted hopping followed by rest. emerges transfer multiscale...
Significance There is no doubt about the importance of liquid water for climate and life on Earth. Correctly modeling properties this substance still a formidable challenge, however. Here, we show, using state-of-the-art techniques that allow quantum mechanical effects in motion electrons nuclei, room-temperature not simply molecular liquid; its protons experience wild excursions along hydrogen bond (HB) network driven by fluctuations, which result an unexpectedly large probability transient...
The simulation of liquids by ab initio molecular dynamics (AIMD) has been a subject intense activity over the last two decades. significant increase in computational resources as well development new and efficient algorithms elevated this method to status standard quantum mechanical tool that is used both experimentalists theoreticians. As AIMD computes electronic structure from first principles, it free ad hoc parametrizations thus applied large variety physical chemical problems. In...
<h3>Importance</h3> Therapeutic hypothermia may increase survival with good neurologic outcome after cardiac arrest. Trans-nasal evaporative cooling is a method used to induce cooling, primarily of the brain, during cardiopulmonary resuscitation (ie, intra-arrest). <h3>Objective</h3> To determine whether prehospital trans-nasal intra-arrest improves compared initiated hospital arrival. <h3>Design, Setting, and Participants</h3> The PRINCESS trial was an investigator-initiated, randomized,...
The scope of this article is to present an overview the Density Functional based Tight Binding (DFTB) method and its applications. paper introduces basics DFTB standard formulation up second order. It also addresses methodological developments such as third order expansion, inclusion non-covalent interactions, schemes solve self-interaction error, implementation long-range short-range separation, treatment excited states via time-dependent scheme, in hybrid high-level/low level (DFT/DFTB or...
The combined time-resolved photoluminescence (PL) and theoretical study performed on luminescent [Mo6Br(i)8Br(a)6](2-)-based systems unambiguously shows that their NIR-luminescence is due to at least two emissive states. By quantum chemical studies, we show for the first time important geometrical relaxations occur triplet states either by outstretching of an apex away from square plane Mo6 octahedron or elongation one Mo-Mo bond. Experimental PL measurements demonstrate external environment...
Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful experimental tools to probe local atomic order a wide range solid-state compounds. However, due complexity related spectra, in particular for amorphous materials, their interpretation terms structural information often challenging. These difficulties can be overcome by combining molecular dynamics simulations generate realistic models with an ab initio evaluation corresponding chemical shift and quadrupolar coupling...
We benchmark existing and improved self-consistent-charge density functional based tight-binding (SCC-DFTB) parameters for silver gold clusters as well bulk materials. In the former case, our benchmarks focus on both structural energetic properties of small-size AgN AuN (N from 2 to 13), medium-size with N = 20 55, finally larger nanoparticles 147, 309, 561. For materials, structural, energetics elastic are discussed. show that SCC-DFTB is quite satisfactory in reproducing essential...
The synthesis of keto-heptamethine derivatives has been expanded to various new symmetrical and asymmetrical structures, including an unprecedented di-anionic keto-polymethine. spectroscopic behavior these dyes systematically thoroughly investigated, revealing that the formation hydrogen bond interactions with protic solvents is responsible for a dramatic enhancement fluorescence quantum yield in far-red spectral region. existence strong hydrogen-bond was further confirmed by molecular...
The motion of the excess proton is understood as a process involving interconversion between two limiting states, namely, Eigen and Zundel cations. Nuclear quantum effects (NQE) organization surrounding solvent play significant role in this process. However, little known about how these factors can change state molecular systems physicochemical properties its hydrogen-bond environment. In work we use art ab initio dynamics simulations to examine NQE on nature four hydrogen chloride hydrates....
M8L6 clusters (M = Cu(I), Ag(I); L dichalcogeno ligand) are known for their ability to encapsulate various kinds of saturated atomic anions. Calculations on the models [M8(E2PH2)6](2+) E S, Se) and ionic or neutral [M8(X)(E2PH2)6](q) (X H, F, Cl, Br, O, Se, N, P, C) indicate that cubic cage adapts its shape maximizing host-guest bonding interaction. The interplay between size, covalent favors either a cubic, tetracapped tetrahedral, bicapped octahedral structure metal framework. Whereas...
Mastering intermolecular gearing is crucial for the emergence of complex functional nanoscale machineries. However, achieving correlated motion within trains molecular gears remains highly challenging, due to multiple degrees freedom each cogwheel. In this context, we designed and synthesised a series star-shaped organometallic incorporating hydrotris(indazolyl)borate anchor prevent diffusion on surface, central ruthenium atom as fixed rotation axis, an azimuthal pentaporphyrinic...
This article presents results of first-principles calculations quadrupolar parameters measured by solid-state nuclear magnetic measurement (NMR) spectroscopy. Different computational methods based on density functional theory were used to calculate the parameters. Through a series illustrations from different areas solid state inorganic chemistry, it is shown how NMR properties can be tackled theoretical approach and yield structural information.
Density-functional based tight-binding (DFTB) is an efficient quantum mechanical method that can describe a variety of systems, going from organic and inorganic compounds to metallic hybrid materials. The present topical review addresses the ability performance DFTB investigate energetic, structural, spectroscopic dynamical properties gold silver After brief overview theoretical basis DFTB, its parametrization transferability, we report past recent applications including small clusters,...
This paper provides spectral characterizations of the two isomers 1-methylenepyrene cation, namely, 1-pyrenemethylium and a pyrene-like isomer owing tropylium cycle. Both are possible photodissociation products 1-methylpyrene cation were proposed as potential contributors to diffuse interstellar bands. In that respect, vibrational electronic spectra computed for optimized structures at density functional theory (DFT) time-dependent (TD-)DFT levels. Finite temperature effects on these...
Abstract Background Randomized trials have shown that trans-nasal evaporative cooling initiated during CPR (i.e. intra-arrest) effectively lower core body temperature in out-of-hospital cardiac arrest patients. However, these may been underpowered to detect significant differences neurologic outcome, especially patients with initial shockable rhythm. Methods We conducted a post hoc pooled analysis of individual data from two randomized including 851 who eventually received the allocated...
We investigate thermodynamic properties of small water clusters adsorbed on polycyclic aromatic hydrocarbons (PAHs), which are relevant systems in the context astrophysical and atmospheric chemistry. present heat capacity curves computed from parallel-tempering molecular dynamics Monte Carlo simulations that were performed using self-consistent-charge density-functional based tight-binding method. These characteristic phase changes occurring aggregates provide useful information evolution...
This review is dedicated to the application of self-consistent-charge density-functional-based tight-binding (SCC-DFTB) approach describe structures, energetics, thermodynamic and spectral properties water clusters, in context both fundamental applied studies. We first present modifications implemented parametrisation potential that mandatory molecular aggregates as well methods for global optimisation determination macroscopic properties. Then a number applications atmospherical...
A new approach is proposed for exploring the low-energy structures of small to medium-sized aggregates atoms and molecules. This uses recently reconnaissance metadynamics method [G. A. Tribello, M. Ceriotti, Parrinello. Proc. Natl. Acad. Sci. U.S.A. 107(41), 17509 (2010)] in tandem with collective variables that describe average structure coordination sphere around atoms/molecules. We demonstrate this on both Lennard-Jones water clusters show how it able quickly find global minimum potential...
Despite its fundamental nature, many of the microscopic features acid–base recombination remain poorly understood. In this work, we use ab initio molecular dynamics simulations to study proton with a weak base, carbonate ion CO32–. Our elucidate network structure around CO32– that provides distribution pathways over which can occur. We observe penultimate neutralization step involves correlated behavior transferred protons is mediated by water wires decorating carbonate. These concerted...