Designing V Single Atom Embedded Carbon Moiety for the Electrocatalytic Nitrogen Reduction Reaction by First Principles Study.

Development of an efficient electrocatalyst for the nitrogen reduction reaction (NRR) to serve as a sustainable alternative to the Haber-Bosch process has proven highly challenging. Single atom catalysts (SACs), which have the maximum atom utilization efficiency, are among the most promising candidates. Single atoms can be incorporated to a catalytic system by doping or substitution or by attaching a molecular coordination complex to a substrate and the different insertion modes allow the chemical environment to be varied.

Association of trauma classifications to long-term outcome in blunt trauma patients.

Purpose: The impact of major trauma is long lasting. Although polytrauma patients are currently identified with the Berlin polytrauma criteria, data on long-term outcomes are not available. In this study, we evaluated the association of trauma classification with long-term outcome in blunt-trauma patients.

Kink-Controlled Gold Nanoparticles for Electrochemical Glucose Oxidation.

Enzymes in nature efficiently catalyze chiral organic molecules by elaborately tuning the geometrical arrangement of atoms in the active site. However, enantioselective oxidation of organic molecules by heterogeneous electrocatalysts is challenging because of the difficulty in controlling the asymmetric structures of the active sites on the electrodes. Here, we show that the distribution of chiral kink atoms on high-index facets can be precisely manipulated even on single gold nanoparticles; and this enabled stereoselective oxidation of hydroxyl groups on various sugar molecules.

Interrupted SAr-Alkylation Dearomatization.

Dearomatizations provide powerful synthetic routes to rapidly assemble substituted carbocycles and heterocycles found in a plethora of bioactive molecules. Harnessing the advantages of dearomatization typically requires vigorous reagents because of the difficulty in disrupting the stable aromatic core. A relatively mild dearomatization strategy is described that employs lithiated nitriles or isocyanides in a simple SAr-type addition to form σ-complexes that are trapped by alkylation.

Anomalous π-backbonding in complexes between B(SiR) and N: catalytic activation and breaking of scaling relations.

Chemical transformations of molecular nitrogen (N), including the nitrogen reduction reaction (NRR), are difficult to catalyze because of the weak Lewis basicity of N. In this study, it is shown that Lewis acids of the types B(SiR) and B(GeR) bind N and CO with anomalously short and strong B-N or B-C bonds. B(SiH)·N has a B-N bond length of 1.

The Importance of Electrostatics and Polarization for Noncovalent Interactions: Ionic Hydrogen Bonds vs Ionic Halogen Bonds.

A series of 26 hydrogen-bonded complexes between Br and halogen, oxygen and sulfur hydrogen-bond (HB) donors is investigated at the M06-2X/6-311 + G(2df,2p) level of theory. Analysis using a model in which Br is replaced by a point charge shows that the interaction energy ([Formula: see text]) of the complexes is accurately reproduced by the scaled interaction energy with the point charge ([Formula: see text]).This is demonstrated by [Formula: see text] with a correlation coefficient, R =0.

Injury incidence and prevalence in Finnish top-level football - one-season prospective cohort study.

Ojective: To investigate the injury characteristics in Finnish male football players.

Design: One-season prospective epidemiological study. Data were collected via injury reports from the medical staff and directly from the players using the Olso Sports Trauma Research Center Health Questionnaire.

Occipital condyle fracture-A rare but severe injury in cranial fracture patients.

We clarified occurrence, severity, and associated injuries of occipital condyle fractures (OCFs) in a cranial fracture population. Retrospective data of cranial fracture patients were analyzed. The outcome variable was presence of OCF in cranial fracture patients.

Cervical spine injuries in facial fracture patients - injury mechanism and fracture type matter.

Evidence supports the notion that craniofacial fractures are significant predictors of cervical spine injuries (CSIs), but some debate remains on the injury mechanism of co-existing CSIs in craniofacial fractures and the relationship between CSI and specific facial fractures. In this retrospective study, we aim to assess the incidence rates of specific facial fracture types as well as other important variables and their relationship with CSIs. The primary outcome variable, CSI, and several predictor variables, including facial fracture type, were evaluated with logistic regression analyses.

Surgical strategy for femoral shaft fractures in severely injured patients: A 13-year experience from a tertiary trauma centre.

Background: The treatment strategy of femoral shaft fractures in polytraumatised patients has evolved over the years and led to improved outcomes for these patients. However, there is still controversy regarding the optimal treatment strategy and surgical care can differ markedly from one country to another. We investigate the surgical treatment strategy (Early Definitive Care (EDC) or Damage Control Orthopaedics (DCO)) implemented in the care of severely injured patients with femoral shaft fractures treated at a single tertiary trauma centre in southern Finland and factors affecting decision making.

Trauma-registry survival outcome follow up: 30 days is mandatory and appears sufficient.

Introduction: Thirty-day in-hospital mortality is a common outcome measure in trauma-registry research and benchmarking. However, this does not include deaths after hospital discharge before 30 days or late deaths beyond 30 days since the injury. To evaluate the reliability of this outcome measure, we assessed the timing and causes of death during the first year after major blunt trauma in patients treated at a single tertiary trauma center.

Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies.

Accurate prediction of chemical reactions in solution is challenging for current state-of-the-art approaches based on transition state modelling with density functional theory. Models based on machine learning have emerged as a promising alternative to address these problems, but these models currently lack the precision to give crucial information on the magnitude of barrier heights, influence of solvents and catalysts and extent of regio- and chemoselectivity. Here, we construct hybrid models which combine the traditional transition state modelling and machine learning to accurately predict reaction barriers.

Major blunt trauma causes increased mortality up to 12 years: Long-term survival in 3 557 patients compared to 35 502 control persons.

Background: Trauma registries usually report 30-day or in-hospital mortality as an outcome measure. However, some studies criticize this measure as inadequate; the impact of a major trauma could last longer than 1 month after the injury. We studied the long-term mortality of patients who sustained a major trauma.

Finnish translation and external validation of the Trauma Quality of Life questionnaire.

Background And Aims: Major trauma impairs health-related quality of life (HRQoL). The aim of this study was the Finnish translation and external validation of the Trauma Quality of Life (TQoL) questionnaire.

Patients And Methods: The Finnish version of the TQoL questionnaire and the 15D, a generic HRQoL questionnaire, were sent by mail to 417 patients identified from the Helsinki Trauma Registry.

Achilles Tendon Reconstruction with Semitendinous Tendon Grafts Is Associated with a High Complication Rate.

Background: In the presence of a large gap where end-to-end repair of the torn Achilles tendon is difficult and V-Y advancement would likely be insufficient, augmentation is sometimes required. At our institute we have used primarily the hamstring autograft augmentation technique for the past two decades. The aim of this study was to analyze the complications after surgical treatment of Achilles tendon rupture with semitendinous tendon augmentation.

Occurrence and prognostic effect of cervical spine injuries and cervical artery injuries with concomitant severe head injury.

Background: Blunt cerebrovascular injuries (BCVIs) and cervical spinal injuries (CSIs) are not uncommon injuries in patients with severe head injury and may affect patient recovery. We aimed to assess the independent relationship between BCVI, CSI, and outcome in patients with severe head injury.

Methods: We identified patients with severe head injury from the Helsinki Trauma Registry treated during 2015-2017 in a large level 1 trauma hospital.

How to Validate Data Quality in a Trauma Registry? The Helsinki Trauma Registry Internal Audit.

Background And Aims: Trauma registry data are used for analyzing and improving patient care, comparison of different units, and for research and administrative purposes. Data should therefore be reliable. The aim of this study was to audit the quality of the Helsinki Trauma Registry internally.

Evolution of high-energy pelvic trauma in southern Finland: a 12-year experience from a tertiary trauma centre.

Purpose: We compared incidence, demographics, and injury mechanisms in severely injured patients with and without a pelvic ring fracture treated at a tertiary trauma centre. We also analyzed the changes in injury mechanisms that lead to high-energy pelvic trauma.

Methods: Data on severely injured adult patients (New Injury Severity Score [NISS] ≥16) from Helsinki Trauma Registry over the years 2006-2017 were reviewed.

Does arrival time affect outcomes among severely injured blunt trauma patients at a tertiary trauma centre?

Background And Aims: We aimed to determine whether the outcome of severely injured patients differs based on admission time (office hours vs. non-office hours) at a tertiary trauma centre without an in-house trauma surgeon consultant available at all times. We also studied subgroups of patients presenting with a New Injury Severity Score (NISS) ≥ 25 and patients experiencing major bleeding.

The local electron attachment energy and the electrostatic potential as descriptors of surface-adsorbate interactions.

Two local reactivity descriptors computed by Kohn-Sham density functional theory (DFT) are used to predict and rationalize interactions of nucleophilic molecules (exemplified by CO and HO) with transition metal (TM) and oxide surfaces. The descriptors are the electrostatic potential, V(r), and the local electron attachment energy, E(r), evaluated on surfaces defined by the 0.001 e Bohr isodensity contour.

Asymmetric Synthesis of Adjacent Tri- and Tetrasubstituted Carbon Stereocenters: Organocatalytic Aldol Reaction of an Hydantoin Surrogate with Azaarene 2-Carbaldehydes.

A bifunctional amine/squaramide catalyst promoted direct aldol addition of an hydantoin surrogate to pyridine 2-carbaldehyde N-oxides to afford adducts bearing two vicinal tertiary/quaternary carbons in high diastereo- and enantioselectivity (d.r. up to >20:1; ee up to 98 %) is reported.

Electrostatics and polarization determine the strength of the halogen bond: a red card for charge transfer.

A series of 20 halogen bonded complexes of the types R-Br•••Br (R is a substituted methyl group) and R´-C≡C-Br•••Br are investigated at the M06-2X/6-311+G(d,p) level of theory. Computations using a point-charge (PC) model, in which Br is represented by a point charge in the electronic Hamiltonian, show that the halogen bond energy within this set of complexes is completely described by the interaction energy (ΔE) of the point charge. This is demonstrated by an excellent linear correlation between the quantum chemical interaction energy and ΔE with a slope of 0.