Abstract Spin textures with nontrivial topology, such as vortices and skyrmions, have attracted attention a source of unconventional magnetic, transport, optical phenomena. Recently, new generation topological spin has been extensively studied in itinerant magnets; contrast to the conventional ones induced, e.g., by Dzyaloshinskii–Moriya interaction noncentrosymmetric systems, they are characte...

We present a systematic study using density functional theory (DFT) and coupled cluster (CCSD(T)) computations with an aim of characterizing a non-heme ferric-superoxo complex [(TMC)Fe(O2)](2+) (TMC = 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane) that was proposed to perform allylic C-H activation of cyclohexene (Lee, Y.-M. et al. J. Am. Chem. Soc.2010, 132, 10668). As such, we invest...

In this work, we report the first computational study on the assembly and stabilization of a novel kind of radical, i.e., the planar tetracoordinate carbon radical CAl(4)(-). Based on the 6-31+G(d)-UB3LYP, UMP2 and UCCSD(T) calculations on charged [D(CAl(4))M](q-), saturated [D(CAl(4))M(n)] and extended (CpM)(p)(CAl(4))(q) sandwich-like compounds (D = CAl(4)(-), Cp(-); M = Li, Na, K, Be, Mg, Ca...

In complex materials, how correlation between charge, spin, and lattice affects the emergent phenomena remains unclear. The newly discovered iron-based high-temperature superconductors and related compounds present to the community a prototype family of materials, where interplay between charge, spin, and lattice degrees of freedom can be explored. With the occurrence of structural, magnetic, a...

Spin-label electron spin resonance (ESR) spectroscopy, together with optical density measurements, has been used to investigate, at both the molecular and supramolecular levels, the interactions of N-poly(ethylene glycol)-phosphatidylethanolamines (PEG-PE) with phosphatidylcholine (PC) in aqueous dispersions. PEG-PEs are micelle-forming hydrophilic polymer-grafted lipids that are used extensive...

Thermostable chitinases are useful for industrial and biotechnological applications. This paper reports the stabilization of chitinase from Serratia marcescens B4A through rational mutagenesis. Changing of Ser 390 to Ile in S. marcescens. The stabilization was enhanced through entropic stabilization by reduction of the loop length and also by increasing of the beta chain length. With this repla...

Hypoxia-inducible factor 1 (HIF-1) is a transcription factor that plays an important role in O(2) homeostasis. Numerous observations suggest that changes in reactive oxygen species affect HIF-1 alpha stabilization and HIF-1 alpha transcriptional activation in many cell types. The antioxidant enzyme manganese superoxide dismutase (MnSOD) modulates the cellular redox environment by converting sup...

Utilizing an adiabatic approximation method, a bipartite qudit-oscillator Hamiltonian is studied for low-spin values in both strong and ultrastrong coupling regimes. The quasiprobability densities on the hybrid factorized phase space are introduced. Integrating over sector of composite space, distributions its complementary subsystem recovered. In regime, qudit entropy displays pattern quasiper...

2014 Preparation, magnetic and transport properties under pressure of an organic conductor based on the new molecule di-tetramethyldithiadiselenafulvalene (TMDTDSF )2PF6 are reported. This compound is isostructural to the (TMTTF-TMTSF )2X series. At ambient pressure, Coulomb induced localization is observed below 180 K. Spin-Peierls ordering occurs at 20 K and a spin density wave state is stabi...