Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
Pseudokinases are considered to be the inactive counterparts of conventional protein kinases and comprise approximately 10% of the human and mouse kinomes. Here, we report the crystal structure of the Legionella pneumophila effector protein, SidJ, in complex with the eukaryotic Ca2+-binding regulator, calmodulin (CaM)…
Abstract The reaction of methane with copper‐exchanged mordenite with two different Si/Al ratios was studied by means of in situ NMR and infrared spectroscopies. The detection of NMR signals was shown to be possible with high sensitivity and resolution, despite the presence of a considerable number of paramagnetic Cu…
Use of nanomaterials blessed with both therapeutic and diagnostic properties is a proficient strategy in the treatment of cancer in its early stage. In this context, our paper reports the synthesis of uniform size N-rich mesoporous carbon nanospheres of size 65–70 nm from pyrrole and aniline precursors using Triton-X…
Producing aromatics directly from the smallest hydrocarbon building block, methane, is attractive because it could help satisfy increasing demand for aromatics while filling the gap created by decreased production from naphtha crackers. The system that catalyzes the direct methane dehydroaromatization (MDA) best so fa…
Abstract The lithium‐ion capacitor is a promising energy storage system with a higher energy density than traditional supercapacitors. However, its cycling and rate performances, which depend on the electrochemical properties of the anode, are still required to be improved. In this work, soft carbon anodes reinforced…
Corrosion of a material by reaction with a corrosive environment is a common problem across many industries. Iraq is an oil country and corrosion represents a large portion of the total costs for oil producing and a natural potential hazard associated with oil production and transportation. The synthesis of novel thio…
Carbon-based materials derived from metal–organic frameworks (MOFs) have drawn increasing research attention for high-performance electromagnetic wave absorption due to their unique microstructure.
Pancreatic cancer is one of the deadliest causes of cancer-related death in the United States, with a 5-year overall survival rate of 6 to 8%. These statistics suggest that immediate medical attention is needed. Gemcitabine (GEM) is the gold standard first-line single chemotherapy agent for pancreatic cancer but, afte…
In this study, water-soluble emissive carbon dots (CDs) are effectively fabricated with specific optical properties and colors by acid oxidation of muskmelon (Cucumis melo) fruit, which are termed as C. melo CDs (CMCDs). The fluorescence properties of CMCDs were tuned by controlling the experimental conditions that al…
In this work we derive sum rules for orbital angular momentum(OAM) resolved electron magnetic chiral dichroism (EMCD) which enable the evaluation of the strength of spin and orbital components of the atomic magnetic moments in a crystalline sample. We also demonstrate through numerical simulations that these rules app…
The spin relaxation time in solids is determined by several competing energy scales and processes and distinct methods are called for to analyze the various regimes. We present a stochastic model for the spin dynamics in solids which is equivalent to solving the spin Boltzmann equation and takes the relevant processes…
The absorption of light by a metal disturbs the electron distribution around the Fermi surface. Here, we calculate the phonon dispersion relations of free-electron-like metal, bcc sodium, with a stepwise electron distribution function by using a model pseudo-potential method. The step can behave as a pseudo-Fermi surf…
Harmonic generation is a general characteristic of driven nonlinear systems, and serves as an efficient tool for investigating the fundamental principles that govern the ultrafast nonlinear dynamics. In atomic gases, high-harmonic radiation is produced via a three-step process of ionization, acceleration, and recollis…
Azulene, the smallest neutral nonalternant aromatic hydrocarbon, serves as not only a prototype for fundamental studies but also a versatile building block for functional materials because of its unique opto(electronic) properties. Here, we report the on-surface synthesis and characterization of the homopolymer of azu…
We present a theoretical proposal for the design of a thermal switch based on the anisotropy of the thermal conductivity of PbTiO3 and the possibility to rotate the ferroelectric polarization with an external electric field. Our calculations are based on an iterative solution of the phonon Boltzmann Transport Equation…
We have examined the formation mechanisms of GaN quantum dots (QDs) via annealing of Ga droplets in a nitrogen flux. We consider the temperature and substrate dependence of the size distributions of droplets and QDs, as well as the relative roles of Ga/N diffusivity and GaN nucleation rates on QD formation. We report…
We employ an ab-initio structure search algorithm to explore the configurational space of bismuth in quasi-two dimensions. A confinement potential is introduced to restrict the movement of atoms within a predefined thickness to find the stable and metastable forms of monolayer Bi. In addition to the two known low-ener…
We introduce a coarse-grained deep neural network (CG-DNN) model for liquid water that utilizes 50 rotational and translational invariant coordinates and is trained exclusively against energies of ∼30 000 bulk water configurations. Our CG-DNN potential accurately predicts both the energies and the molecular forces of…
A series of aliphatic-aromatic copolyesters based on poly(butylene terephthalate) (PBT) and poly(lactic acid) (PLA) have been synthesized by means of a novel reactive blending procedure coupled with polycondensation in melt. The obtained copolymers were further compared with PBT and PLA homopolymers and PBT/PLA non-co…
In this Tutorial, we describe the use of the quasiharmonic approximation and first-principles density functional theory (DFT) to calculate and analyze the thermal expansion of insulating solids. We discuss the theory underlying the quasiharmonic approximation and demonstrate its practical use within two common framewo…