A Chemical Bonding Interpretation of Unusual Compressibility Trends in Hydrated Magnesium Sulfates.

Hydrated magnesium sulfates (MgSO·HO) are known to form multiple hydration states ( = 0-11) and are essential in planetary science and thermochemical energy storage. Despite their significance in detecting extraterrestrial water reservoirs or in mineral (de)hydration cycles, it is still necessary to understand how the structure-property relationships of these materials evolve at different hydration levels when pressure is applied. Through a systematic first-principles computational investigation, we elucidate the key structural factors governing the densification mechanism under hydrostatic pressure of MgSO·HO crystals.

Integrating Apparent Diffusion Coefficient and Prostate-Specific Antigen as Prognostic Factors of Treatment Response to Androgen Deprivation Therapy and Radiotherapy in Prostate Cancer.

This study evaluates the combined prognostic value of the apparent diffusion coefficient (ADC) from multiparametric MRI (mpMRI) and prostate-specific antigen (PSA) levels at 6 months post-radiotherapy (RT) in assessing treatment response in prostate cancer patients treated with RT and androgen deprivation therapy (ADT). All prostate cancer patients classified as unfavorable intermediate-risk, high-risk, or very high-risk, according to NCCN criteria, who received ADT and RT between 2008 and 2019 and underwent mpMRI and PSA testing 6 months after RT were included. Patients were stratified into three profiles based on threshold PSA (≤ vs.

Apparent Diffusion Coefficient as an Early Predictive Factor of Local and Overall Response to Treatment with Androgen Deprivation Therapy and Radiotherapy in Patients with Prostate Cancer.

: To analyze the predictive value of the apparent diffusion coefficient (ADC) in patients with prostate cancer (PCa) treated with radiotherapy (RT) and androgen deprivation therapy (ADT). : Retrospective study of patients with high-risk, very high-risk, or unfavorable intermediate-risk PCa who received RT and ADT between 2008 and 2019 and underwent multiparametric magnetic resonance imaging mpMRI) at 6 months post-RT. Differences in ADC values were compared between patients with and without progression and/or local recurrence.

Solving Static and Dynamic Disorder in CuTiTe: Crystal Structure and Thermodynamic Properties.

CuTiTe shows positional disorder because one of the copper atoms does not occupy a precise position in the unit cell. This fact complicates the development of simple and reliable crystalline models capable of capturing the promising thermodynamic and optical properties of CuTiTe. Here, we select practical supercells accounting for the different Cu atomic environments in the crystal and identify nonequivalent structural configurations.

The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.

In the search for new active pharmaceutical ingredients, the precise control of the chemistry of cocrystals becomes essential. One crucial step within this chemistry is proton migration between cocrystal coformers to form a salt, usually anticipated by the empirical ΔpK rule. Due to the effective role it plays in modifying intermolecular distances and interactions, pressure adds a new dimension to the ΔpK rule.

Jorge clinical study: 10-year outcomes of risk-adapted radiotherapy defined by multiparametric MRI for prostate cancer.

Purpose: To analyze the 10-year biochemical relapse-free survival (BRFS), locoregional relapse-free survival (LRFS), metastasis-free survival (MFS), and overall survival (OS) in patients diagnosed with localized prostate adenocarcinoma treated with radiotherapy (RT) ± androgen deprivation therapy (ADT), according to the risk groups based on multiparametric magnetic resonance imaging (mpMRI) instead of digital rectal exam (DRE).

Methods: We retrospectively evaluated 140 consecutive patients diagnosed with localized prostate adenocarcinoma, stratified into different risk groups-low (LR), intermediate (IR), and high (HR) by mpMRI results.

Results: After a median follow-up of 104 months, in LR group (n = 15), 10-year BRFS was 86.

Neuroimaging in infants with congenital cytomegalovirus infection and its correlation with outcome: emphasis on white matter abnormalities.

Objective: To evaluate the association between neuroimaging and outcome in infants with congenital cytomegalovirus (cCMV), focusing on qualitative MRI and quantitative diffusion-weighted imaging of white matter abnormalities (WMAs).

Methods: Multicentre retrospective cohort study of 160 infants with cCMV (103 symptomatic). A four-grade neuroimaging scoring system was applied to cranial ultrasonography and MRI acquired at ≤3 months.

A mechanism for aragonite to post-aragonite transition in MCO (M = Ca, Sr and Ba) carbonates: evidence of a hidden metastable polymorph.

To advance in the understanding of the Earth's carbon cycle, it is necessary to determine thermodynamic boundaries and kinetic barriers associated with the pressure-induced polymorphic sequence of alkaline-earth carbonates. Following a symmetry-based strategy within the martensitic approximation, we propose a two-step mechanism mediated by a hexagonal 6/ structure for the aragonite to post-aragonite transformation in the MCO (M = Ca, Sr, Ba) crystal family. The calculated transition pressures and activation energies, from ∼7 to 42 GPa and ∼0.

A Chemical-Pressure-Induced Phase Transition Controlled by Lone Electron Pair Activity.

The chemical pressure approach offers a new paradigm for property control in functional materials. In this work, we disclose a correlation between the β → α pressure-induced phase transition in SnMoO and the substitution process of Mo by W in SnMoWO solid solutions ( = 0-1). Special attention is paid to discriminating the role of the lone pair Sn cation from the structural distortive effect along the Mo/W substitution process, which is crucial to disentangle the driven force of the transition phase.

High-Pressure and High-Temperature Chemistry of Phosphorus and Nitrogen: Synthesis and Characterization of α- and γ-PN.

The direct chemical reactivity between phosphorus and nitrogen was induced under high-pressure and high-temperature conditions (9.1 GPa and 2000-2500 K), generated by a laser-heated diamond anvil cell and studied by synchrotron X-ray diffraction, Raman spectroscopy, and DFT calculations. α-PN and γ-PN were identified as reaction products.

Pressure and temperature stability boundaries of cubic SiC polymorphs: a first-principles investigation.

A better understanding of the effects of temperature and pressure on the wide gap SiC semiconductor is necessary for both (i) an improvement of the performance of this compound in a variety of technological applications and (ii) a clarification of controversial issues related to the stability of its cubic polymorphs at high pressure and high temperature. Bearing in mind this double demand, we perform first-principles calculations of the phonon band structures, vibrational density of states, and thermal and mode Grüneisen parameters of the zinc blende (B3) and rock-salt (B1) cubic polymorphs of 3C-SiC covering pressures and temperatures up to 120 GPa and 3000 K, respectively. Under a martensitic description of the B3-B1 transformation, we found that the large hysteresis pressure range observed at room temperature (35-100 GPa) disappears at around 1100 K.

Structural and Electronic Effect Driven Distortions in Visible Light Absorbing Polar Materials TaVO ( = Sr, Pb).

Complex vanadates of tantalum(V), such as TaVO (A = Sr, Pb), are rare and underrated materials, which have potential application domains that could be substantially expanded, mitigating the existing controversy on their atomic and electronic organization. Herein, we present a thorough structural examination combining synchrotron powder X-ray diffraction-aided distortion mode analysis with computational methods to study hettotypes of SrTaVO (STVO) and PbTaVO (PTVO). Being distinct from the perovskite family due to the presence of [VO] groups, both compounds are polar dielectric materials with certain similarities to SBT and PBT Aurivillius phases.

Randomised, double-blind, placebo-controlled, phase 2, superiority trial to demonstrate the effectiveness of faecal microbiota transplantation for selective intestinal decolonisation of patients colonised by carbapenemase-producing (KAPEDIS).

Introduction: Infections caused by carbapenemase-producing are frequent and associated with high rates of mortality. Intestinal carriers are at increased risk of infection by these microorganisms. Decolonisation strategies with antibiotics have not obtained conclusive results.

Cyclic Single Atom Vertical Manipulation on a Nonmetallic Surface.

Motivated by the quest for experimental procedures capable of controlled manipulation of single atoms on surfaces, we set up a computational strategy that explores the cyclical vertical manipulation of a broad set of single atoms on the GaAs(110) surface. First-principles simulations of atomic force microscope tip-sample interactions were performed considering families of GaAs and Au-terminated tip apexes with varying crystalline termination. We identified a subset of tips capable of both picking up and depositing an adatom (Ga, As, Al, and Au) any number of times via a modify-restore cycle that "resets" the apex of the scanning probe to its original structure at the end of each cycle.

Comment on "Uncommon structural and bonding properties in AgBO" by A. Kovalevskiy, C. Yin, J. Nuss, U. Wedig, and M. Jansen, , 2020, , 962.

A thorough systematic study of the Electron Localization Function (ELF) in fcc silver metal, the deficient vacant-type Ag□ structure, and the AgBO title compound of the , 2020, , 962 edge article leads to a further understanding of the sub-valent characteristics of silver in the silver borate compound. By visualizing the process in three consecutive steps, (fcc)-Ag → (fcc)-Ag → Ag□ → AgBO, the electron reduction of Ag atoms can be traced to be due to (i) the expansion (ex) of the host metallic array from its equilibrium (eq) geometry and (ii) the vacancy creation and subsequent insertion of guest borate clusters. Our ELF analysis also allows us to identify to what extent metallic features remain in the title compound, providing an alternative explanation of why AgBO is not a conductor whereas pure silver is.

Impact of an Antimicrobial Stewardship Program on the Incidence of Carbapenem Resistant Gram-Negative Bacilli: An Interrupted Time-Series Analysis.

Carbapenem-resistant Gram-negative bacilli (CR-GNB) are a critical public health threat, and carbapenem use contributes to their spread. Antimicrobial stewardship programs (ASPs) have proven successful in reducing antimicrobial use. However, evidence on the impact of carbapenem resistance remains unclear.

Highs and Lows of Bond Lengths: Is There Any Limit?

Two distinct points on the potential energy curve (PEC) of a pairwise interaction, the zero-energy crossing point and the point where the stretching force constant vanishes, allow us to anticipate the range of possible distances between two atoms in diatomic, molecular moieties and crystalline systems. We show that these bond-stability boundaries are unambiguously defined and correlate with topological descriptors of electron-density-based scalar fields, and can be calculated using generic PECs. Chemical databases and quantum-mechanical calculations are used to analyze a full set of diatomic bonds of atoms from the s-p main block.

Pressure-Driven Metallization in Hafnium Diselenide.

The quest for new transition metal dichalcogenides (TMDs) with outstanding electronic properties operating under ambient conditions draws us to investigate the 1T-HfSe polytype under hydrostatic pressure. Diamond anvil cell (DAC) devices coupled to synchrotron X-ray, Raman, and optical (VIS-NIR) absorption experiments along with density functional theory (DFT)-based calculations prove that (i) bulk 1T-HfSe exhibits strong structural and vibrational anisotropies, being the interlayer direction especially sensitive to pressure changes, (ii) the indirect gap of 1T-HfSe tends to vanish by a -0.1 eV/GPa pressure rate, slightly faster than MoS or WS, (iii) the onset of the metallic behavior appears at ∼10 GPa, which is to date the lowest pressure among common TMDs, and finally, (iv) the electronic transition is explained by the bulk modulus - correlation, along with the pressure coefficient of the band gap, in terms of the electronic overlap between chalcogenide p-type and metal d-type orbitals.

Impact of Ga-PSMA PET/CT in the treatment of prostate cancer: Initial experience in Spain.

Aim: To evaluate whether positron-emission tomography/computed tomography with Ga-PSMA (Ga-PSMA PET/CT) influences the therapeutic management of patients with primary or recurrent prostate cancer (PCa).

Background: Although Ga-PSMA PET/CT is one of the best options for staging or restaging patients with PCa, its availability is still very limited in Spain. The present study reports the results of the first group of patients in Spain who underwent Ga-PSMA PET/CT imaging.

Clinical use of 4D flow MRI for quantification of aortic regurgitation.

Objective: The main objective of the present study was to compare the use of four-dimensional (4D) flow MRI with the habitual sequence (two-dimensional phase-contrast (2DPC) MRI) for the assessment of aortic regurgitation (AR) in the clinical routine.

Methods: This was a retrospective, observational cohort study of patients with varying grades of AR. For the purposes of the present study, we selected all the cases with a regurgitant fraction (RF)>5% as determined by 2DPC MRI (n=34).

Use of carbapenems in the combined treatment of emerging ceftazidime/avibactam-resistant and carbapenem-susceptible KPC-producing Klebsiella pneumoniae infections: Report of a case and review of the literature.

Objectives: To describe the case of a patient with infection due to a KPC-producing Klebsiella pneumoniae (K. pneumoniae) isolate developing ceftazidime-avibactam resistance with restored carbapenem susceptibility during ceftazidime-avibactam therapy. To review the clinical/microbiological cure and survival rates using carbapenems in other similar case reports and case series.

Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials.

Understanding the stability limit of crystalline materials under variable tensile stress conditions is of capital interest for technological applications. In this study, we present results from first-principles density functional theory calculations that quantitatively account for the response of selected covalent and layered materials to general stress conditions. In particular, we have evaluated the ideal strength along the main crystallographic directions of 3C and 2H polytypes of SiC, hexagonal ABA stacking of graphite and 2H-MoS 2 .

Generalized Stress-Redox Equivalence: A Chemical Link between Pressure and Electronegativity in Inorganic Crystals.

The crystal structure of many inorganic compounds can be understood as a metallic matrix playing the role of a host lattice in which the nonmetallic atomic constituents are located, the Anions in Metallic Matrices (AMM) model stated. The power and utility of this model lie in its capacity to anticipate the actual positions of the guest atoms in inorganic crystals using only the information known from the metal lattice structure. As a pertinent test-bed for the AMM model, we choose a set of common metallic phases along with other nonconventional or more complex structures (face-centered cubic (fcc) and simple cubic Ca, CsCl-type BaSn, hP4-K, and fcc-Na) and perform density functional theory electronic structure calculations.