Implementation of cardiac enhanced recovery after surgery at Lausanne University Hospital, our roadbook to certification.

Objectives: Enhanced recovery after surgery (ERAS) is a multidisciplinary, patient-centred approach aimed at expediting recovery, improving clinical outcomes, and reducing healthcare costs. Initially developed for colorectal surgery, ERAS principles have been successfully applied across various surgical specialties, including cardiac surgery. This study outlines the implementation and certification process of the ERAS program in a tertiary cardiac surgical centre within the Heart-Vessel Department at Lausanne University Hospital.

A specific MNDO parameterization for water.

A modified neglect of differential overlap has been parameterized specifically for water and its oligomers with the addition of polarization functions on both hydrogen and oxygen, Feynman dispersion, and a slight modification of the treatment of the hydrogen nucleus. The results show that it is possible to easily obtain good geometries and energies for hydrogen-bonded water aggregates. Data from the Benchmark Energy and Geometry Database water-cluster database were used to parameterize the new Hamiltonian for water clusters from the dimer to the decamer using MP2/aug-cc-pVDZ optimized geometries and CCSD(T)/CBS oligomerization energies.

An Electrically Conducting Three-Dimensional Iron-Catecholate Porous Framework.

We report the synthesis of a unique cubic metal-organic framework (MOF), Fe-HHTP-MOF, comprising hexahydroxytriphenylene (HHTP) supertetrahedral units and Fe ions, arranged in a diamond topology. The MOF is synthesized under solvothermal conditions, yielding a highly crystalline, deep black powder, with crystallites of 300-500 nm size and tetrahedral morphology. Nitrogen sorption analysis indicates a highly porous material with a surface area exceeding 1400 m  g .

Energy Efficient Ultrahigh Flux Separation of Oily Pollutants from Water with Superhydrophilic Nanoscale Metal-Organic Framework Architectures.

The rising demand for clean water for a growing and increasingly urban global population is one of the most urgent issues of our time. Here, we introduce the synthesis of a unique nanoscale architecture of pillar-like Co-CAT-1 metal-organic framework (MOF) crystallites on gold-coated woven stainless steel meshes with large, 50 μm apertures. These nanostructured mesh surfaces feature superhydrophilic and underwater superoleophobic wetting properties, allowing for gravity-driven, highly efficient oil-water separation featuring water fluxes of up to nearly one million L m  h .

EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics.

Direct NDDO-based Born-Oppenheimer molecular dynamics (MD) have been implemented in the semiempirical molecular orbital program EMPIRE. Fully quantum mechanical MD simulations on unprecedented time and length scales are possible, since the calculation of self-consistent wavefunctions and gradients is performed in a massively parallel manner. MD simulations can be performed in the NVE and NVT ensembles, using either deterministic (Berendsen) or stochastic (Langevin) thermostats.

Propagation of Holes and Electrons in Metal-Organic Frameworks.

Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap using Koopmans theorem (ca. 2 eV compared to the experimental value of 2.

Size-Dependent Local Ordering in Melanin Aggregates and Its Implication on Optical Properties.

We present atomic scale models of differently sized eumelanin nanoaggregates from molecular dynamics simulations combined with a simulated annealing procedure. The analysis reveals the formation of secondary structures due to π-stacking on one hand, but on the other hand a broad distribution of stack geometries in terms of stack size, horizontal displacement angles, and relative torsion angles. The displacement angle distribution, which is a measure of the occurrence of zigzag and linear stacking motives, respectively, strongly depends on the aggregate size-and is hence controlled by the interplay of surface and bulk energy terms.

Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I.

A small coding error in the development version of EMPIRE led to some inconsistencies in the above article. They are corrected in this erratum.

The Feynman dispersion correction for MNDO extended to F, Cl, Br and I.

The recently introduced "Feynman" dispersion correction for MNDO (MNDO-F) has been extended to include the elements fluorine, chlorine, bromine and iodine and the original parameterization for hydrogen, carbon, nitrogen and oxygen improved by allowing individual damping radii for the elements. MNDO-F gives a root-mean-square deviation to reference interaction energies of 0.35 kcal mol for the complete parameterization dataset of H, C, N, O, F, Cl, Br and I containing compounds.

Bacterioplankton Activity in a Meso-eutrophic Subtropical Coastal Lagoon.

The aim of this study was to investigate whether the bacterioplankton activity in the meso-eutrophic Conceição Lagoon would increase significantly under allochthonous inputs of inorganic nutrients and organic carbon. Abundance and biomass of bacterioplankton were evaluated under three treatments: light (14 h light/10 h dark), complete darkness (dark-control), and nutrient (C + N + P-dark, 100 : 10 : 1) enrichments during 72 h. Nutrient enrichments promoted a significant increase in abundance (maximum of 19.

Solvatochromic covalent organic frameworks.

Covalent organic frameworks (COFs) are an emerging class of highly tuneable crystalline, porous materials. Here we report the first COFs that change their electronic structure reversibly depending on the surrounding atmosphere. These COFs can act as solid-state supramolecular solvatochromic sensors that show a strong colour change when exposed to humidity or solvent vapours, dependent on vapour concentration and solvent polarity.

Association between anthropometric markers and asthma control, quality of life and pulmonary function in adults with asthma.

Background: The role of abdominal fat and body fat (BF) in the evaluation of nutritional status in asthma has been considered recently. The present study aimed to evaluate the association between different anthropometric markers and asthma control, pulmonary function and quality of life. A secondary objective was to determine the agreement between the anthropometric markers with respect to assessing obesity in adults with asthma.

Asthma control, lung function, nutritional status, and health-related quality of life: differences between adult males and females with asthma.

Objective: To evaluate health-related quality of life in asthma patients treated at a referral center in southern Brazil, identifying differences between male and female patients, as well as to evaluate differences between the males and females in terms of asthma control, lung function, and nutritional status.

Methods: This was a cross-sectional study involving patients ≥ 18 years of age treated at an asthma outpatient clinic. We evaluated clinical parameters, lung function, nutritional status, and quality of life.

Bucindolol attenuates the vascular remodeling of pulmonary arteries by modulating the expression of the endothelin-1 A receptor in rats with pulmonary arterial hypertension.

The aim of this study was to investigate the role of the ß-adrenergic blocker bucindolol on endothelial dysfunction and pulmonary vascular remodeling in rats with pulmonary arterial hypertension (PAH). Male Wistar rats were divided into four groups: control, monocrotaline (MCT), control?+?bucindolol and monocrotaline?+?bucindolol (MCT?+?BCD). PAH was induced by an injection of monocrotaline (60?mg/kg i.

Far-infrared observations of a massive cluster forming in the Monoceros R2 filament hub.

We present far-infrared observations of Monoceros R2 (a giant molecular cloud at approximately 830 pc distance, containing several sites of active star formation), as observed at 70 m, 160 m, 250 m, 350 m, and 500 m by the Photodetector Array Camera and Spectrometer (PACS) and Spectral and Photometric Imaging Receiver (SPIRE) instruments on the Space Observatory as part of the imaging survey of OB young stellar objects (HOBYS) Key programme. The data are complemented by SCUBA-2 data in the submillimetre range, and WISE and data in the mid-infrared. In addition, CO data from the IRAM 30-m Telescope are presented, and used for kinematic information.

The hpCADD NDDO Hamiltonian: Parametrization.

A neglect of diatomic differential overlap (NDDO) Hamiltonian has been parametrized as an electronic component of a polarizable force field. Coulomb and exchange potentials derived directly from the NDDO Hamiltonian in principle can be used with classical potentials, thus forming the basis for a new generation of efficiently applicable multipolar polarizable force fields. The new hpCADD Hamiltonian uses force-field-like atom types and reproduces the electrostatic properties (dipole moment, molecular electrostatic potential) and Koopmans' theorem ionization potentials closely, as demonstrated for a large training set and an independent test set of small molecules.

A Comparison of Methods to Analyze Aquatic Heterotrophic Flagellates of Different Taxonomic Groups.

Heterotrophic flagellates contribute significantly to the matter flux in aquatic and terrestrial ecosystems. Still today their quantification and taxonomic classification bear several problems in field studies, though these methodological problems seem to be increasingly ignored in current ecological studies. Here we describe and test different methods, the live-counting technique, different fixation techniques, cultivation methods like the liquid aliquot method (LAM), and a molecular single cell survey called aliquot PCR (aPCR).

Generation of wheat gluten hydrolysates with dipeptidyl peptidase IV (DPP-IV) inhibitory properties.

Wheat gluten, a Pro-rich dietary protein, was investigated for its potential to produce dipeptidyl peptidase IV (DPP-IV) inhibitory peptides during enzymatic hydrolysis with Debitrase HYW20. Nine gluten hydrolysates (H1-H9) were generated using a 2 factor × 3 level design of experiments (DOE) including the incubation temperature (40, 50 and 60 °C) and the enzyme: substrate ratio (E : S, 0.5, 1.

Phase-Dependent Astroglial Alterations in Li-Pilocarpine-Induced Status Epilepticus in Young Rats.

Epilepsy prevalence is high in infancy and in the elderly population. Lithium-pilocarpine is widely used to induce experimental animal models of epilepsy, leading to similar neurochemical and morphological alterations to those observed in temporal lobe epilepsy. As astrocytes have been implicated in epileptic disorders, we hypothesized that specific astroglial changes accompany and contribute to epileptogenesis.

Diet effects in the asthma treatment: A systematic review.

Introduction: Obesity in asthmatic patients has important relationships with asthma control, pulmonary function, and quality of life. The objective of this study was to conduct a systematic review of the literature on the effect of diet on asthma management in adults.

Methods: We searched PubMed, Embase, and Scopus (January 1948-October 2014) for randomized clinical trials that evaluated the effects of diet in adults with asthma.

Paleolimnological record as an indication of incipient eutrophication in an oligotrophic subtropical coastal lake in Southern Brazil.

Paleolimnology of lake sediments can be a powerful tool to assess various aspects of lake history and catchment change through elemental, isotopic and molecular analysis of the sedimented organic matter (OM). In this sense, the objective of the present study was to investigate the source, depositional history and preservation of OM in the sediments of two different sites in Peri Lake (southern Brazil) to better understand the nature and direction of environmental changes. Therefore, two sediment cores were sampled and analysed for total organic carbon (TOC), total nitrogen (TN) and total phosphorus (TP) concentrations and elemental ratios, and stable isotope ratios of C and N (δ(13)C and δ(15)N).

EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions.

Unlabelled: ᅟ [Figure: see text]

Electronic Supplementary Material: The online version of this article (doi:10.1007/s00894-015-2692-3) contains supplementary material, which is available to authorized users.

Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes.

Proteins in the gas phase present an extreme (and unrealistic) challenge for self-consistent-field iteration schemes because their ionized groups are very strong electron donors or acceptors, depending on their formal charge. This means that gas-phase proteins have a very small band gap but that their frontier orbitals are localized compared to "normal" conjugated semiconductors. The frontier orbitals are thus likely to be separated in space so that they are close to, but not quite, orthogonal during the SCF iterations.