Development of a questionnaire to measure patient-relevant needs and benefits in the treatment of epilepsy (PBI-Epilepsy).

Objective: Therapeutic goals in epilepsy treatment may be highly individual. The aim of the present study was to develop a questionnaire assessing patients' needs and benefits of epilepsy treatment, the Patient Benefit Index on Epilepsy (PBI-Epilepsy).

Methods: We recruited adult patients during their stay at a university based epilepsy centre.

A multicenter randomized controlled feasibility trial of a digital self-management intervention for adults with epilepsy.

Objective: Self-management interventions may enhance health-related quality of life (HRQoL) in epilepsy. However, several barriers often impair their implementation in the real world. Digital interventions may help to overcome some of these barriers.

Threshold collision induced dissociation of protonated water clusters.

We report threshold collision induced dissociation experiments on protonated water clusters thermalized at low temperature for sizes n = 19-23. Fragmentation cross sections are recorded as a function of the collision energy and analyzed with a statistical model. This model allows us to account for dissociation cascades and provides values for the dissociation energies of each cluster.

Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion.

This work presents improvements of the description of liquid water within the self-consistent-charge density-functional based tight-binding scheme combining the use of Weighted Mulliken (WMull) charges and optimized O-H repulsive potential through the iterative Boltzmann inversion (IBI) process. The quality of the newly developed models is validated considering pair radial distribution functions (RDFs), as well as other structural, energetic, thermodynamic, and dynamic properties. The use of WMull charges certainly improves the agreement with experimental data, however leading to over-structured RDFs at short distance, that can be further improved by considering an optimized O-H repulsive potential obtained by the IBI process.

Collision-induced dissociation of protonated uracil water clusters probed by molecular dynamics simulations.

Collision-induced dissociation experiments of hydrated molecular species can provide a wealth of important information. However, they often need a theoretical support to extract chemical information. In the present article, in order to provide a detailed description of recent experimental measurements [Braud , , 2019, , 014303], collision simulations between low-energy protonated uracil water clusters (HO)UH and an Ar atom were performed using a quantum mechanics/molecular mechanics formalism based on the self-consistent-charge density-functional based tight-binding method.

Venoarterial Extracorporeal Membrane Oxygenation in Severe Drug Intoxication: A Retrospective Comparison of Survivors and Nonsurvivors.

Selecting patients most likely to benefit from venoarterial extracorporeal membrane oxygenation (V-A ECMO) to treat refractory drug-induced cardiovascular shock remains a difficult challenge for physicians. This study reported short-term survival outcomes and factors associated with mortality in V-A ECMO-treated patients for poisoning. Twenty-two patients placed on V-A ECMO after drug intoxication from January 2014 to December 2020 were retrospectively analyzed.

Photoinduced Ligand Exchange Dynamics of a Polypyridyl Ruthenium Complex in Aqueous Solution.

The understanding of photoinduced ligand exchange mechanisms in polypyridyl ruthenium(II) complexes operating in aqueous solution is of crucial importance to rationalize their photoreactivity. Herein, we demonstrate that a synergetic use of ab initio molecular dynamics simulations and static calculations, both conducted at the DFT level, can provide a full understanding of photosubstitution mechanisms of a monodentate ligand by a solvent water molecule in archetypal ruthenium complexes in explicit water. The simulations show that the photoinduced loss of a monodentate ligand generates an unreactive 16-electron species in a hitherto undescribed pentacoordinated triplet excited state that converts, via an easily accessible crossing point, to a reactive 16-electron singlet ground state, which combines with a solvent water molecule to yield the experimentally observed aqua complex in less than 10 ps.

Desymmetrised pentaporphyrinic gears mounted on metallo-organic anchors.

Mastering intermolecular gearing is crucial for the emergence of complex functional nanoscale machineries. However, achieving correlated motion within trains of molecular gears remains highly challenging, due to the multiple degrees of freedom of each cogwheel. In this context, we designed and synthesised a series of star-shaped organometallic molecular gears incorporating a hydrotris(indazolyl)borate anchor to prevent diffusion on the surface, a central ruthenium atom as a fixed rotation axis, and an azimuthal pentaporphyrinic cyclopentadienyl cogwheel specifically labelled to monitor its motion by non-time-resolved Scanning Tunneling Microscopy (STM).

Effect of intra-arrest trans-nasal evaporative cooling in out-of-hospital cardiac arrest: a pooled individual participant data analysis.

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.

Density-functional tight-binding: basic concepts and applications to molecules and clusters.

The scope of this article is to present an overview of the Density Functional based Tight Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and its standard formulation up to second order. It also addresses methodological developments such as third order expansion, inclusion of non-covalent interactions, schemes to solve the self-interaction error, implementation of long-range short-range separation, treatment of excited states the time-dependent DFTB scheme, inclusion of DFTB in hybrid high-level/low level schemes (DFT/DFTB or DFTB/MM), fragment decomposition of large systems, large scale potential energy landscape exploration with molecular dynamics in ground or excited states, non-adiabatic dynamics.

Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges.

Theoretical description of liquids, especially liquid water, is an ongoing subject with important implications in various domains such as homogeneous catalysis; solvation of molecular, ionic, and biomolecular species; and reactivity. Various formalisms exist to describe liquids, each one displaying its own balance between accuracy and computational cost that defines its range of applications. The present article revisits the ability of the density-functional-based tight-binding (SCC-DFTB) approach to model liquids by focusing on liquid water and liquid benzene under ambient conditions.

[Epidermolysis bullosa acquisita with Brunsting-Perry type pemphigoid: Diagnostic and therapeutic difficulties].

Background: Epidermolysis bullosa acquisita (EBA) is a rare auto-immune blistering disease. We report a case of Brunsting-Perry pemphigoid diagnosed by immunoelectron microscopy (IEM).

Patients And Methods: A 46-year-old man presented very pruriginous vesicles on the face and neck present for 6 years and which were difficult to diagnose and treat.

The Interdisciplinary Management of Foot Drop.

Background: Foot drop can be caused by a variety of diseases and injuries. Although it is a common condition, its overall incidence has not been reported to date. Foot drop markedly restricts the everyday activities of persons suffering from it.

Effect of Trans-Nasal Evaporative Intra-arrest Cooling on Functional Neurologic Outcome in Out-of-Hospital Cardiac Arrest: The PRINCESS Randomized Clinical Trial.

Importance: 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).

Objective: To determine whether prehospital trans-nasal evaporative intra-arrest cooling improves survival with good neurologic outcome compared with cooling initiated after hospital arrival.

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review.

deMon2k is a readily available program specialized in Density Functional Theory (DFT) simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review of the capabilities of the program for molecular simulations involving ground and excited electronic states. The program implements an additive QM/MM (quantum mechanics/molecular mechanics) module relying either on non-polarizable or polarizable force fields.

[The cutaneous porphyrias].

The porphyrias are a group of metabolic disorders resulting from an innate abnormality in haem biosynthesis, and the clinical settings of which vary according to the genetic enzyme abnormality in question. These are genetic disorders with autosomal dominant or recessive inheritance of varying penetrance, and whose clinical expression differs according to the preferential location of haem precursors. Different classifications have been proposed according to genetic inheritance, the enzyme anomaly at issue, and clinical expression.

Size-dependent proton localization in hydrated uracil clusters: A joint experimental and theoretical study.

A collision-induced dissociation study of hydrated protonated uracil (HO)UH clusters is reported. The mass-selected clusters collide with water molecules and rare gases at a controlled center of mass collision energy. From these measurements, absolute fragmentation cross sections and branching ratios are extracted as a function of the uracil hydration.

The Ouzo effect to selectively assemble molybdenum clusters into nanomarbles or nanocapsules with increased HER activity.

Metal cluster nanoparticles are obtained by simple solvent shifting called the Ouzo effect. Remarkably, the assembly of [{Mo6Br8}L6]2- (L = Br- or NCS-) cluster units can be directed into nanomarbles or nanocapsules depending on the cluster chemistry. When deposited on electrodes, these nanoparticles show good activities in electrochemical water splitting under mild conditions.

[Cutaneous metastases on the extremities].

Background: Cutaneous metastases (CM) on the extremities are rare complication of cancer with poor prognosis. In general, lesions simulate an infection. Herein, we report two new cases with atypical presentation.

Metal Atom Clusters as Building Blocks for Multifunctional Proton-Conducting Materials: Theoretical and Experimental Characterization.

The search for new multifunctional materials displaying proton-conducting properties is of paramount necessity for the development of electrochromic devices and supercapacitors as well as for energy conversion and storage. In the present study, proton conductivity is reported for the first time in three molybdenum cluster-based materials: (H)[MoBrS(OH)]-12HO and (H)[MoX(OH)]-12HO (X = Cl, Br). We show that the self-assembling of the luminescent [MoL(OH)] cluster units leads to both luminescence and proton conductivity (σ = 1.

Evaluation of Gas-to-Liquid O Chemical Shift of Water: A Test Case for Molecular and Periodic Approaches.

Modeling liquid water features is a challenging and ongoing task that brings together a number of computational issues related to the description both of its electronic and geometrical structure. In order to go a step further in the understanding of this peculiar liquid, we present a thorough analysis of NMR gas-to-liquid O and H shifts of water using density functional theory based molecular dynamics. In order to be as consistent as possible, we consider the influence of basis sets, exchange-correlation functionals, and structural models, in both molecular and periodic schemes, to evaluate O and H nuclear shieldings.

Conformational Study and Chiroptical Properties of Chiral Dimethyl-Ethylenedithio-Tetrathiafulvalene (DM-EDT-TTF).

The enantiopure dimethyl-ethylenedithio-tetrathiafulvalene (DM-EDT-TTF) donor exists as biaxial (ax, ax) and biequatorial (eq, eq) conformers in equilibrium. DFT calculations combined with free energy surface (FES) analysis establish that the (ax, ax) form is more stable by ∼0.7 kcal·mol-1 than the (eq, eq) one and that the inter-conversion process involves a sequential conformational change through a boat type (ax, eq) conformer with an activation energy of ∼3 kcal.

Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold.

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 and hybrid materials. The present topical review addresses the ability and performance of DFTB to investigate energetic, structural, spectroscopic and dynamical properties of gold and silver materials. After a brief overview of the theoretical basis of DFTB, its parametrization and its transferability, we report its past and recent applications to gold and silver systems, including small clusters, nanoparticles, bulk and surfaces, bare and interacting with various organic and inorganic compounds.