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Oxygen exhibits structural phase transformation from non-metallic $\epsilon$-O2 phase into metallic $\zeta$-O2 phase at pressure of P = 96 GPa (Desgreniers et al 1990 J. Phys. Chem. 94 1117; Akahama et al 1995 Phys. Rev. Lett. 74 4690).…
We investigated the S-doping-driven phase transition from antiferromagnetic to superconducting in FeTe1-xSx single crystals. The partial substitution of Te by S suppresses antiferromagnetism in Fe-square lattice. Superconductivity is…
The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2.…
The process of environmental oxidation is pivotal in determining the physical and chemical properties of two-dimensional (2D) materials. Its impact holds great significance for the practical application of these materials in nanoscale…
Cu,Zn superoxide dismutase (SOD1) has been implicated in the familial form of the neurodegenerative disease Amyotrophic Lateral Sclerosis (ALS). It has been suggested that mutant mediated SOD1 misfolding/aggregation is an integral part of…
We report here the results of Molecular Dynamics simulations of the drift mobility of negative oxygen ions in very dense neon gas in the supercritical phase. The simulations relatively well reproduce the trend of the experimental data. The…
The superconducting pyrochlore oxide Cd2Re2O7 is revisited with a particular emphasis on the sample-quality issue. The compound has drawn attention as the only superconductor (Tc = 1.0 K) that has been found in the family of…
Dendritic cells (DCs) display the unique ability to activate naive T cells and to initiate primary T cell responses revealed in DC-T cell alloreactions. DCs frequently operate under stress conditions. Oxidative stress enhances the…
We report new computational and experimental evidence of an efficient and astrochemically relevant formation route to formaldehyde (H$_2$CO). This simplest carbonylic compound is central to the formation of complex organics in cold…
The influence of surface oxygen vacancies on the oxygen evolution reaction on bismuth vanadate is studied using hybrid density functional theory. Our findings reveal the thermodynamic instability of the neutral unionized defect (${\rm…
Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…
Fuel cells in vehicles are the leading cause of carbon monoxide emissions. CO is one of the most dangerous gases in the atmosphere, as it binds to the hemoglobin in blood cells 200 times easier than O2. As the amount of CO in the blood…
Self-limiting oxidation of nanowires has been previously described as a reaction- or diffusion-controlled process. In this letter, the concept of finite reactive region is introduced into a diffusion-controlled model, based upon which a…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
In order to estimate the reactivity of a large number of potentially complex heterogeneous catalysts while searching for novel and more efficient materials, physical as well as data-centric models have been developed for a faster evaluation…
Oxidization of a dilute Si(Ge) alloy is modeled using an original protocol based on molecular dynamics simulation and rules for the oxygen insertions. These rules, deduced from ab-initio calculations, favor the formation of SiO_2 against…
The radical anion salt [Fe{HC(pz)3}2](TCNQ)3 demonstrating conductivity and spin-crossover transition (SCO) associated with Fe(II) complex cation subsystem has been synthesized and structurally characterized. A pronounced change of the dc…
The family of infinite-layer nickelates promises important insights into the mechanism of unconventional superconductivity. Since superconductivity has so far only been observed in epitaxial thin films, heteroepitaxy with the substrate or a…
We present kinetic Monte Carlo simulations exploring the nonequilibrium phase diagram of a modified Ziff-Gulari-Barshad (ZGB) dynamic lattice-gas model for the catalytic oxidation of carbon monoxide (CO) on a surface. The modified model…
We compute $\mathcal O(\alpha^2 Z)$ radiative corrections to superallowed $\beta$ decays with a heavy-particle effective field theory that systematically describes the interactions of low-energy ultrasoft photons with nuclei. We calculate…