Electronic correlations and intrinsic magnetism of interstitial quasi-atomic states in LiAu electride.

We investigate the electronic sub-system of a recently designed LiAu superconducting electride to reveal its many-body correlated nature and magnetic properties. Using maximally localized Wannier functions (MLWFs) to describe the interstitial anion electron (IAE) states, it was found that these states are partially occupied with a population of 1.5e and have negligible hybridization with the almost completely filled p-Au states.

First-principles definition of ionicity and covalency in molecules and solids.

The notions of ionicity and covalency of chemical bonds, effective atomic charges, and decomposition of the cohesive energy into ionic and covalent terms are fundamental yet elusive. For example, different approaches give different values of atomic charges. Pursuing the goal of formulating a universal approach based on firm physical grounds (first-principles or non-empirical), we develop a formalism based on Wannier functions with atomic orbital symmetry and capable of defining these notions and giving numerically robust results that are in excellent agreement with traditional chemical thinking.

Melatonin and carcinogenesis in mice: the 50th anniversary of relationships.

The history of studies of melatonin effects on cancer in mice is outlined, the main lesson being that the systemic effects of melatonin on animals may overwhelm the effects found using tissue explants or cell cultures. In particular, the timing of melatonin administration is of crucial importance for using the drug, which is freely available over counter and thus needs no licensing for its applications in oncology.

Exploring correlation effects and volume collapse during electride dimensionality change in CaN.

We investigate the role of interstitial electronic states in the metal-to-semiconductor transition and the origin of the volume collapse in CaN during the pressure-induced phase transitions accompanied by changes of electride subspace dimensionality. Our findings highlight the importance of correlation effects in the electride subsystem as an essential component of the complex phase transformation mechanism. By employing a simplified model that incorporates the distortion of the local environment surrounding the interstitial quasi-atom (ISQ) which emerges under pressure and solving this model by Dynamical Mean Field Theory (DMFT), we successfully reproduced the evolution between the metallic and semiconducting phases and captured the remarkable volume collapse.

Effects of Isoflavone-Rich NADES Extract of Roots and Astaxanthin-Rich Extract on Prostate Carcinogenesis in Rats.

Prostate cancer (PCa) is one of the most common male malignancies worldwide. In the current study, we evaluated the effects of a natural deep eutectic solvent (NADES) extract of roots rich in isoflavones (ISF) and extract rich in astaxanthin (ASX) on an -methyl--nitrosourea plus testosterone PCa model in rats. ISF consisted of puerarin, daidzein, genistein, formononetin and other polyphenols, while ASX contained lipids and unsaturated species in addition to astaxanthin.

Antigenotoxic and antimutagenic effects of lignin derivative BP-C2 against dioxidine and cyclophosphamide in vivo in murine cells.

The study investigated antigenotoxic and antimutagenic activity of novel lignin-derived polyphenolic composition (BP-C2) with ammonium molybdate towards cyclophosphamide and dioxidine in the bone marrow, blood and liver cells of BALB/c mice. BP-C2 was given to mice via gavage at 60, 80 and 120 mg/kg once 1 h before single intraperitoneal injection of a genotoxic agent. 1.

Computational prediction of new magnetic materials.

The discovery of new magnetic materials is a big challenge in the field of modern materials science. We report the development of a new extension of the evolutionary algorithm USPEX, enabling the search for half-metals (materials that are metallic only in one spin channel) and hard magnetic materials. First, we enabled the simultaneous optimization of stoichiometries, crystal structures, and magnetic structures of stable phases.

Localization Mechanism of Interstitial Electronic States in Electride Mayenite.

Electrides contain interstitial electrons with the states that are spatially separated from the crystal framework states and form a detached electronic subsystem. In mayenite [CaAlO](e) interstitial electrons form a unique charge network where localization and delocalization coexist, pointing to the importance of investigating the many-body nature of electride states. Using density functional theory and dynamical mean-field theory, we show a tendency toward electron localization and antiferromagnetic pairing, which leads to the formation of an experimentally observed peak under the Fermi level.

Assessment of antitumor activity of BP-C1, a platinum-based anticancer agent with a lignin-derived polymeric ligand, in autochthonous induced and spontaneous carcinogenesis rodent models.

Background: A standard approach to study the anticancer activity of novel drugs is their testing in animals with inoculated tumors, which has some limitations. An alternative is the use of spontaneous or carcinogen-induced tumor models as they have better translation potential. The carcinogen-induced and transgenic tumor models were used to assess the antitumor activity of BP-C1, a platinum-containing drug with lignin-derived polymeric ligand.

The 2021 room-temperature superconductivity roadmap.

Designing materials with advanced functionalities is the main focus of contemporary solid-state physics and chemistry. Research efforts worldwide are funneled into a few high-end goals, one of the oldest, and most fascinating of which is the search for an ambient temperature superconductor (A-SC). The reason is clear: superconductivity at ambient conditions implies being able to handle, measure and access a single, coherent, macroscopic quantum mechanical state without the limitations associated with cryogenics and pressurization.

Novel copper fluoride analogs of cuprates.

On the basis of the first-principles evolutionary crystal structure prediction of stable compounds in the Cu-F system, we predict two experimentally unknown stable phases - Cu2F5 and CuF3. Cu2F5 comprises two interacting magnetic subsystems with Cu atoms in the oxidation states +2 and +3. CuF3 contains magnetic Cu3+ ions forming a lattice by antiferromagnetic coupling.

Efficacy and Safety of Systemic and Locoregional Cisplatin Chronotherapy in Rats with Ovarian Carcinoma.

Aim: Alterations in circadian rhythms caused by tumor growth are thought to be clinically relevant as they affect the prognosis and treatment response. We aimed to evaluate the chronotherapeutic approach in rats with ovarian cancer receiving cisplatin intravenously (IV) or with hyperthermic intraperitoneal chemoperfusion (HIPEC) and to assess daily variations in tumor and intestinal epithelium proliferation.

Methods: In the pilot study, we used 12 intact rats and 12 rats with transplantable ovarian cancer, which were euthanized at ZT0 (08:00, lights on), ZT6, ZT12 and ZT18.

The presence of polymorphisms in genes controlling neurotransmitter metabolism and disease prognosis in patients with prostate cancer: a possible link with schizophrenia.

Polymorphisms of neurotransmitter metabolism genes were studied in patients with prostate cancer (PC) characterized by either reduced or extended serum prostate-specific antigen doubling time (PSADT) corresponding to unfavorable and favorable disease prognosis respectively. The 'unfavorable prognosis' group (40 cases) was defined by PSADT ≤ 2 months, whereas patients in the 'favorable prognosis' group (67 cases) had PSADT ≥ 30 months. The following gene polymorphisms known to be associated with neuropsychiatric disorders were investigated: a) the STin2 VNTR in the serotonin transporter gene; b) the 30-bp VNTR in the monoamine oxidase A gene; c) the Val158Met polymorphism in the catechol-ortho-methyltransferase gene; d) the promoter region C-521T polymorphism and the 48 VNTR in the third exon of the dopamine receptor gene.

Melatonin and Metformin Failed to Modify the Effect of Dacarbazine in Melanoma.

Lessons Learned: Melatonin did not increase the efficacy of systemic chemotherapy in melanoma. Metformin did not increase the efficacy of systemic chemotherapy in melanoma.

Background: Current data support the possibility of antitumor activity of melatonin and metformin.

Aging delay: of mice and men.

The evaluation of the safety of a drug in rodents that may be used as geroprotectors is a challenge of current times. In the paper, we discuss approaches to long-term assays for selection of potent aging delay drugs for humans. Priority is given to methods combining evaluation of carcinogenic safety and life-spanning potential.

Melatonin increases overall survival of prostate cancer patients with poor prognosis after combined hormone radiation treatment.

Background: The antitumor and immunomodulating activities of melatonin are widely known. These activities are based upon the multifactorial mechanism of action on various links of carcinogenesis. In the present paper, the long-term results of the clinical use of melatonin in the combined treatment of patients with prostate cancer of various risk groups were evaluated.

Melatonin Administered before or after a Cytotoxic Drug Increases Mammary Cancer Stabilization Rates in HER2/Neu Mice.

Introduction: The effects of chemotherapy are known to depend on the time of administration. Circadian rhythms are disturbed in tumors and in tumor bearers. Agents involved in controlling the circadian rhythms (chronobiotics) potentially can modify the outcomes of chemotherapeutics administered at different times of the day.

Weak Coulomb correlations stabilize the electride high-pressure phase of elemental calcium.

Theoretical studies using the state-of-the-art density functional theory and dynamicalmean-field theory (DFT + DMFT) method show that weak electronic correlation effects are crucial for reproducing the experimentally observed pressure-induced phase transitions of calcium from β-tin toand then to the simple cubic structure. The formation of an electride state in calcium leads to the emergence of partially filled and localized electronic states under compression. The electride state was described using a basis containing molecular orbitals centered on the interstitial site and Ca-d states.

Electronic correlations in uranium hydride UHunder pressure.

We report results of calculations based on density functional theory and dynamical mean-field theory for the electronic structure of uranium hydride UHunder pressure, a compound of the uranium-based hydride family some members of which have been predicted to be superconducting. The effective electronic mass enhancement*/∼ 1.4 indicates that the Coulomb correlations have a moderate strength.

Influence of Molecular Orbitals on Magnetic Properties of [x].

Recent discoveries of various novel iron oxides and hydrides, which become stable at very high pressure and temperature, are extremely important for geoscience. In this paper, we report the results of an investigation on the electronic structure and magnetic properties of the hydride FeO 2 H x , using density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations. An increase in the hydrogen concentration resulted in the destruction of dimeric oxygen pairs and, hence, a specific band structure of FeO 2 with strongly hybridized Fe- t 2 g -O- p z anti-bonding molecular orbitals, which led to a metallic state with the Fe ions at nearly 3+.

Charge and spin degrees of freedom in strongly correlated systems: Mott states opposite Hund's metals.

A correlated metallic state can arise as a result of the presence either strong charge or strong spin fluctuations. In the first case, as was shown first in (2004 Phys. Today 57 53) for the Hubbard model on the Bethe lattice, the system is a correlated metallic state close to the Mott-insulator state if the ratio of the value of the Coulomb interaction parameter U and the band width W is [Formula: see text].

Aging and cancer: Is glucose a mediator between them?

Aging can increase cancer incidence because of accumulated mutations that initiate cancer and via compromised body control of premalignant lesions development into cancer. Relative contributions of these two factors are debated. Recent evidence suggests that the latter is rate limiting.

Prognostic value of tumor growth kinetic parameters in prostate cancer patients.

The goal of this paper was to estimate the predictive value of kinetic parameters of tumor growth in 109 prostatic cancer (PCa) patients with the morphologically verified diagnosis. The cell loss factor, calculated on the basis of Ki-67 values, and the PSA doubling time, proved to be an important prognostic parameter. A cumulative comparative analysis of these criteria, depending on the prevalence of the tumor process, indicates that the level of cell loss significantly decreases with increasing tumor stage ( = 1*10), and the growth rate of the tumor significantly increases ( = 1*10).