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。
In order to elucidate the catalytic mechanism of the Mn-Mn containing serine/threonine protein phosphatase 5 (PP5), we present a density functional theory study with a cluster model approach. According to our results, the reaction occurs through an in-line concerted transition state with an energy of 15.8 kcal mol(-1)…
Screening a large number of surfaces for their catalytic performance remains a challenge, leading to the need for simple models to predict adsorption properties. To facilitate rapid prediction of hydrocarbon adsorption energies, scaling relations that allow for calculation of the adsorption energy of any intermediate…
OBJECT: Tumors at the skull base are challenging for both resection and radiosurgery given the presence of critical adjacent structures, such as cranial nerves, blood vessels, and brainstem. Magnetic resonance imaging-guided thermal ablation via laser or other methods has been evaluated as a minimally invasive alterna…
The interaction of proteins with surfaces is important in numerous applications in many fields-such as biotechnology, proteomics, sensors, and medicine--but fundamental understanding of how protein stability and structure are affected by surfaces remains incomplete. Over the last several years, molecular simulation us…
We rigorously define the self-adjoint Hamiltonian of the harmonic oscillator perturbed by an attractive δ'-interaction, of strength β, centred at 0 (the bottom of the confining parabolic potential), by explicitly providing its resolvent. Our approach is based on a 'coupling constant renormalization', related to a tech…
The B20(2-) cluster is predicted to exhibit a planar sheet-like structure with a circular circumference. Orbital plots and energy correlations demonstrate the close correspondence between the electronic structure of B20(2-) and the Bessel functions describing the waves of a quantum mechanical particle confined to a di…
A multidimensional solution NMR method has been developed using various pulse programs including HCCH-COSY and (13)C-HSQC-NOESY for the structural characterization of commercially available (13)C labeled lignocellulose from potatoes (Solanum tuberosum L.), chicory (Cichorium intybus), and corn (Zea mays). This new met…
In this paper, we present a comparison of exchange-tuned hybrid density functional calculations with experimental data obtained for the Zn acceptor in GaN. Since this acceptor is one of the few reliably identified defects in GaN, we use Zn-doped GaN as a test case for the widely used HSE06 hybrid functional method of…
An analogue of DPP, dithienylbenzodipyrrolidone (DTBDPD), was successfully synthesized. Several D–A copolymers, with different electron donating capability donor unit (fluorene, difluorene, dithienosilole, and dithienopyrrole) and DTBDPD acceptor, were prepared by means of Suzuki and Stille coupling reaction. The opti…
Ammonia-induced reduction treatment of titanium dioxide rutile nanorods has been performed, where the treatment triggered a synergistic surface modification of titania electrodes that enhanced its overall photoelectrochemical performance, besides introducing a new absorption band in the 420–480 nm range. A physical mo…
The cupin superfamily is extremely diverse and includes catalytically inactive seed storage proteins, sugar-binding metal-independent epimerases, and metal-dependent enzymes possessing dioxygenase, decarboxylase, and other activities. Although numerous proteins of this superfamily have been structurally characterized,…
We report that the rutile crystallites, isolated from Degussa (Evonik) P25 TiO 2 by a hydrofluoric acid treatment, behave as a highly efficient photocatalyst for hydrogenation of nitroaromatics. Photoirradiation (λ >300 nm) of the isolated rutile particles with alcohol as a hydrogen source successfully promotes chemos…
Abstract A series of Mg‐modified SBA‐15 mesoporous silicas with different MgO contents were successfully synthesized by a simple one‐pot synthesis method and further impregnated with Ni. The Mg‐modified SBA‐15 materials and supported Ni catalysts were characterized by N 2 physisorption (BET), X‐ray diffraction (XRD),…
A comprehensive investigation of anti-bacterial properties of graphene oxide (GO) and ultraviolet (UV) irradiated GO nanosheets was carried out. Microscopic characterization revealed that the GO nanosheet-like structures had wavy features and wrinkles or thin grooves. Fundamental surface chemical states of GO nanoshee…
We demonstrate a reliable fabrication method to produce plasmonic dipole nanoantennas with gap values in the range of 3.5-20 nm. The method combines electron beam lithography to create gold nanorods and helium focused ion beam milling to cut the gaps. Results show a reproducibility within 1 nm. Scattering spectra of a…
A methodology for the determination of the solid-fluid contact angle, to be employed within molecular dynamics (MD) simulations, is developed and systematically applied. The calculation of the contact angle of a fluid drop on a given surface, averaged over an equilibrated MD trajectory, is divided in three main steps:…
We calculate the dielectric function of a Weyl semimetal at arbitrary momentum q and frequency ω within the random-phase approximation. Taking the static limit, we calculated the Friedel oscillation and found that: (1) For a single Weyl point, the oscillation ~ sin (2kFr)/r4 falls off faster by an 1/r factor than the…
During the past several decades, considerable effort has focused on self-assembled systems. However, most work has been directed toward understanding the equilibrium between two major chemical entities, namely the dissociated components and the corresponding associated complex. While there are quite a few examples of…
Oriented salts from planar charged species were prepared by combining positively and negatively charged receptor-anion complexes with similar geometries using dicationic and electronically neutral π-conjugated receptors. Phenylene- or pyrimidine-bridged bis(imidazolium) dicationic anion receptors formed monocationic r…
Functional silica nanoparticles and in particular luminescent silica nanoparticles constitute very promising candidates for many applications in the field of biotechnology, theranostics, and photonics. However, optimizing the design of such materials requires a deep understanding of their physicochemical properties. I…