Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation.

High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale computational resources present a significant bottleneck. Furthermore, examples of very large-scale computational discovery carried out through experimental validation remain scarce, especially for materials with product applicability.

Bactericidal Activities of Combination Antibiotic Therapies Against Carbapenem-Resistant With Different Carbapenemases and Sequence Types.

Carbapenem-resistant (CRKP) is becoming increasingly problematic due to the limited effectiveness of new antimicrobials or other factors such as treatment cost. Thus, combination therapy remains a suitable treatment option. We aimed to evaluate the bactericidal activity of various antibiotic combinations against CRKP with different carbapenemase genotypes and sequence types (STs).

Add a Pinch of Tetrel: The Transformation of a Centrosymmetric Metal into a Nonsymmorphic and Chiral Semiconductor.

Centrosymmetric skutterudite RhP was converted to a nonsymmorphic and chiral compound RhSi P (space group P2 2 2 ) by means of partial replacement of Si for P. The structure, determined by a combination of X-ray crystallography and solid state P NMR, exhibits branched polyanionic P/Si chains that are unique among metal phosphides. A driving force to stabilize the locally noncentrosymmetric cis-RhSi P and fac-RhSi P fragments is π-electron back-donation between the Rh t -type orbitals and the unoccupied antibonding Si/P orbitals, which is more effective for Si than for P.

Synthesis-enabled exploration of chiral and polar multivalent quaternary sulfides.

An innovative method of synthesis is reported for the large and diverse (RE)(TM) (Tt)S (RE = rare-earth, TM = transition metals, Tt = Si, Ge, and Sn) family of compounds (∼1000 members, ∼325 contain Si), crystallizing in the noncentrosymmetric, chiral, and polar 6 space group. Traditional synthesis of such phases involves the annealing of elements or binary sulfides at elevated temperatures. The atomic mixing of refractory components technique, presented here, allows the synthesis of known members and vastly expands the family to nearly the entire transition metal block, including 3d, 4d, and 5d TMs with oxidation states ranging from 1+ to 4+.

Ternary Zinc Antimonides Unlocked Using Hydride Synthesis.

Three new sodium zinc antimonides NaZnSb, NaZnSb, and NaZnSb were synthesized utilizing sodium hydride NaH as a reactive sodium source. In comparison to the synthesis using sodium metal, salt-like NaH can be ball-milled, leading to the easy and uniform mixing of precursors in the desired stoichiometric ratios. Such comprehensive compositional control enables a fast screening of the Na-Zn-Sb system and identification of new compounds, followed by their preparation in bulk with high purity.

Third time's the charm: intricate non-centrosymmetric polymorphism in SiP ( = La and Ce) induced by distortions of phosphorus square layers.

Complex polymorphic relationships in the LnSiP3 (Ln = La and Ce) family of compounds are reported. An innovative synthetic method was developed to overcome differences in the reactivities of the rare-earth metal and refractory silicon with phosphorus. Reactions of atomically mixed Ln + Si with P allowed for selective control over the reaction outcomes resulting in targeted isolation of three new polymorphs of LaSiP3 and two polymorphs of CeSiP3.

Crystal Structure and Properties of Layered Pnictides BaCuSiPn (Pn = P, As).

Two novel layered compounds BaCuSiPn (Pn = P, As) adopting new structure types are reported. As revealed by single-crystal X-ray diffraction, both compounds are composed of unique Cu-Si-Pn layers featuring CuPn and SiPn structural motifs found in other archetypal pnictide materials. The stacking of the isostructural Cu-Si-Pn layers is different for phosphide and arsenide compounds.

New Noncentrosymmetric Tetrel Pnictides Composed of Square-Planar Gold(I) with Peculiar Bonding.

Three novel isostructural equiatomic gold tetrel pnictides, AuSiAs, AuGeP, and AuGeAs, were synthesized and characterized. These phases crystallize in the noncentrosymmetric (NCS) monoclinic space group Cc (no. 9), featuring square-planar Au within cis-[AuTt Pn ] units (Tt=tetrel, Si, Ge; Pn=pnictogen, P, As).

Ceftolozane/Tazobactam Resistance and Mechanisms in Carbapenem-Nonsusceptible Pseudomonas aeruginosa.

This study established the activity of ceftolozane/tazobactam (C/T) and its genotypic resistance mechanisms by whole-genome sequencing (WGS) in 195 carbapenem-nonsusceptible (CNSPA) clinical isolates recovered from Singapore between 2009 and 2020. C/T susceptibility rates were low, at 37.9%.

Risk factors and outcomes associated with the isolation of polymyxin B and carbapenem-resistant Enterobacteriaceae spp.: A case-control study.

Increasing resistance to polymyxin, a last-line antibiotic, is a growing public health concern worldwide. The primary objective of this study was to identify predictors for the isolation of polymyxin-resistant (PR) carbapenem-resistant Enterobacteriaceae (CRE) among hospitalized patients. The secondary objective was to describe the clinical outcomes of patients with PR-CRE infections.

Molecular mechanisms of azole resistance in Candida bloodstream isolates.

Background: Antifungal resistance rates are increasing. We investigated the mechanisms of azole resistance of Candida spp. bloodstream isolates obtained from a surveillance study conducted between 2012 and 2015.

Correction to: Candidemia in a major regional tertiary referral hospital - epidemiology, practice patterns and outcomes.

[This corrects the article DOI: 10.1186/s13756-017-0184-1.].

Candidemia in a major regional tertiary referral hospital - epidemiology, practice patterns and outcomes.

Background: Candidemia is a common cause of nosocomial bloodstream infections, resulting in high morbidity and mortality. This study was conducted to describe the epidemiology, species distribution, antifungal susceptibility patterns and outcomes of candidemia in a large regional tertiary referral hospital.

Methods: A retrospective surveillance study of patients with candidemia was conducted at Singapore General Hospital between July 2012 and December 2015.