Basis Set Requirements of σ-Functionals for Gaussian- and Slater-Type Basis Functions and Comparison with Range-Separated Hybrid and Double Hybrid Functionals.

σ-Functionals belong to the class of Kohn-Sham (KS) correlation functionals based on the adiabatic-connection fluctuation-dissipation theorem and are technically closely related to the random phase approximation (RPA). They have the same computational demand as the latter, with the computational effort of an energy evaluation for both methods being lower than that of a preceding hybrid DFT calculation for typical systems but yield much higher accuracy, reaching chemical accuracy of 1 kcal/mol for quantities such as reactions and transition energies in main group chemistry. In previous work on σ-functionals, rather large Gaussian basis sets have been used.

Scaled σ-functionals for the Kohn-Sham correlation energy with scaling functions from the homogeneous electron gas.

The recently introduced σ-functionals constitute a new type of functionals for the Kohn-Sham (KS) correlation energy. σ-Functionals are based on the adiabatic-connection fluctuation-dissipation theorem, are computationally closely related to the well-known direct random phase approximation (dRPA), and are formally rooted in many-body perturbation theory along the adiabatic connection. In σ-functionals, the function of the eigenvalues σ of the Kohn-Sham response matrix that enters the coupling constant and frequency integration in the dRPA is replaced by another function optimized with the help of reference sets of atomization, reaction, transition state, and non-covalent interaction energies.

Recommendations From the International Consensus Conference on Anemia Management in Surgical Patients (ICCAMS).

Background: Perioperative anemia has been associated with increased risk of red blood cell transfusion and increased morbidity and mortality after surgery. The optimal approach to the diagnosis and management of perioperative anemia is not fully established.

Objective: To develop consensus recommendations for anemia management in surgical patients.

Numerically stable inversion approach to construct Kohn-Sham potentials for given electron densities within a Gaussian basis set framework.

We present a Kohn-Sham (KS) inversion approach to construct KS exchange-correlation potentials corresponding to given electron densities. This method is based on an iterative procedure using linear response to update potentials. All involved quantities, i.

Lieb-Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem.

Compliance with the Lieb-Oxford bound for the indirect Coulomb energy and for the exchange-correlation energy is investigated for a number of density-functional methods based on the adiabatic-connection fluctuation-dissipation (ACFD) theorem to treat correlation. Furthermore, the correlation contribution to the pair density resulting from these methods is compared with highly accurate reference values for the helium atom and for the hydrogen molecule at several bond distances. For molecules, the Lieb-Oxford bound is obeyed by all considered methods.

Essential Role of Patient Blood Management in a Pandemic: A Call for Action.

The World Health Organization (WHO) has declared coronavirus disease 2019 (COVID-19), the disease caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a pandemic. Global health care now faces unprecedented challenges with widespread and rapid human-to-human transmission of SARS-CoV-2 and high morbidity and mortality with COVID-19 worldwide. Across the world, medical care is hampered by a critical shortage of not only hand sanitizers, personal protective equipment, ventilators, and hospital beds, but also impediments to the blood supply.

Spectroscopic Observation and Molecular Dynamics Simulation of Ga Surface Segregation in Liquid Pd-Ga Alloys.

Liquid binary Pd-Ga alloys with low Pd contents of 0.8, 1.8, and 4.

Gallium-rich Pd-Ga phases as supported liquid metal catalysts.

A strategy to develop improved catalysts is to create systems that merge the advantages of heterogeneous and molecular catalysis. One such system involves supported liquid-phase catalysts, which feature a molecularly defined, catalytically active liquid film/droplet layer adsorbed on a porous solid support. In the past decade, this concept has also been extended to supported ionic liquid-phase catalysts.

Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability.

A power series approximation for the correlation kernel of time-dependent density-functional theory is presented. Using this approximation in the adiabatic-connection fluctuation-dissipation (ACFD) theorem leads to a new family of Kohn-Sham methods. The new methods yield reaction energies and barriers of unprecedented accuracy and enable a treatment of static (strong) correlation with an accuracy of high-level multireference configuration interaction methods but are single-reference methods allowing for a black-box-like handling of static correlation.

History of patient blood management.

This article traces the development of modern patient blood management (PBM) from its origins in 17th-century transfusion to the present day.

Evaluation of Biomarkers of NAFLD in a Cohort of Morbidly Obese Patients.

Hepatocyte apoptosis is a key event in nonalcoholic fatty liver disease (NAFLD), and serum apoptotic markers are emerging as surrogate markers for NAFLD. We studied the role of caspase-cleaved cytokeratin18 in the diagnosis of fibrosis in a cohort of 127 morbidly obese patients and also performed a review of the literature biomarkers of NAFLD and fibrosis. Here, we found that cleaved caspase 18 correlated with liver steatosis and liver injury as assessed by serum transaminase levels.

Appropriateness of allogeneic red blood cell transfusion: the international consensus conference on transfusion outcomes.

An international multidisciplinary panel of 15 experts reviewed 494 published articles and used the RAND/UCLA Appropriateness Method to determine the appropriateness of allogeneic red blood cell (RBC) transfusion based on its expected impact on outcomes of stable nonbleeding patients in 450 typical inpatient medical, surgical, or trauma scenarios. Panelists rated allogeneic RBC transfusion as appropriate in 53 of the scenarios (11.8%), inappropriate in 267 (59.

Adverse blood transfusion outcomes: establishing causation.

The transfusion of allogeneic red blood cells (RBCs) and other blood components is ingrained in modern medical practice. The rationale for administering transfusions is based on key assumptions that efficacy is established and risks are acceptable and minimized. Despite the cliché that, "the blood supply is safer than ever," data about risks and lack of efficacy of RBC transfusions in several clinical settings have steadily accumulated.

Apoptosis is associated with CD36/fatty acid translocase upregulation in non-alcoholic steatohepatitis.

Background & Aims: Hepatocyte apoptosis is a key event in non-alcoholic steatohepatitis (NASH). We studied the effect of obesity on free fatty acid (FFA) levels, fatty acid transport proteins (FATPs) and on extrinsic and intrinsic activation of apoptosis in the liver.

Methods: Liver biopsies were harvested from 52 morbidly obese patients [body mass index (BMI): 53.

No evidence for protective erythropoietin alpha signalling in rat hepatocytes.

Background: Recombinant human erythropoietin alpha (rHu-EPO) has been reported to protect the liver of rats and mice from ischemia-reperfusion injury. However, direct protective effects of rHu-EPO on hepatocytes and the responsible signalling pathways have not yet been described. The aim of the present work was to study the protective effect of rHu-EPO on warm hypoxia-reoxygenation and cold-induced injury to hepatocytes and the rHu-EPO-dependent signalling involved.

Liver transplantation for hilar cholangiocarcinoma: a German survey.

Background: The present study reports a German survey addressing outcomes in nonselected historical series of liver transplantation (OLT) for hilar cholangiocarcinoma (HL).

Patients And Methods: We sent to all 25 German transplant centers performing OLT a survey that addressed (1) the number of OLTs for HL and the period during which they were performed; (2) the incidence of HL diagnosed prior to OLT/rate of incidental HL (for example, in primary sclerosing cholangitis); (3) tumor stages according to Union Internationale Centre le Cancer; (4) patient survival; and (5) tumor recurrence rate.

Results: Eighty percent of centers responded, reporting 47 patients who were transplanted for HL.

Resection of residual disease in patients with metastatic gastrointestinal stromal tumors responding to treatment with imatinib.

Gastrointestinal stromal tumors (GIST) are the most common mesenchymal tumors of the gastrointestinal tract. Long-term survival of patients with metastatic disease has only been observed in patients with completely resected disease. Recently, the tyrosine kinase inhibitor imatinib has been found to yield responses in the majority of patients with metastatic GIST suggesting improved resectability in responding patients.

[Echinococcosis - a rare differential diagnosis of a tumorous hepatic lesion].

We report the case of a 44-year-old woman who was admitted to our hospital because of a newly developed painless jaundice. Though she felt quite well sonographic and radiographic evaluation showed a tumor of the liver. An extensive diagnostic workup was performed but it was not until laparotomy that a malignant tumor could definitely be ruled out and the presumptive diagnosis of an echinococcosis was proven.

[Blood management in surgery--an analysis].

The surgeon has a tremendous influence on the usage of blood and blood products. He determines the indication and operative strategy. So the co-operation of anesthetist, intensivist, transfusion specialist, and surgeon is essential to achieve improvement in blood saving.

Causative factors, surgical treatment and outcome of incisional hernia after liver transplantation.

Background: Little is known about the incidence and causes of herniation, and the results of hernia repair in patients undergoing liver transplantation. Likewise, nothing is known about the best surgical approach for hernia repair.

Methods: A retrospective analysis was conducted of the occurrence of incisional hernia in 290 patients who had liver transplantation between 1990 and 2000, and survived more than 6 months.

Serum bile acids in liver transplantation--early indicator for acute rejection and monitor for antirejection therapy.

We studied the course of serum bile acids to investigate its reliability in the diagnosis of acute rejection after liver transplantation in relation to pathohistological findings. Serum bile acid concentration, bilirubin and transaminases were measured in 41 patients who underwent liver transplantation. Their course was correlated to liver biopsy.