Materials Literature
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Nanotechnology and nanoengineering includes a novel class of materials that are gaining significant recognition to pursuit technological/biological advances in diverse fields including, biology, medicine, electronics, engineering etc. due to their unique size- and shape-dependent intrinsic physicochemical, optoelectro…
The ALADYN web server aligns pairs of protein structures by comparing their internal dynamics and detecting regions that sustain similar large-scale movements. The latter often accompany functional conformational changes in proteins and enzymes. The ALADYN dynamics-based alignment can therefore highlight functionally-…
Stress-free zone: Protonic dititanate (H2Ti2O5⋅H2O) nanosheets were synthesized directly using a novel alkalescent route free from any washing and protonation processes. The formation of the protonic dititanate nanosheets (but not nanotubes) is likely due to the adequate relaxation of the internal stress in the hydrot…
We developed a multiscale approach (MultiSCAAL) that integrates the potential of mean force obtained from all-atomistic molecular dynamics simulations with a knowledge-based energy function for coarse-grained molecular simulations in better exploring the energy landscape of a small protein under chemical interference…
A methodology is proposed, which is capable of determining the near field thermal radiation based on the Wiener chaos expansion. The approach has no explicit constraints on the geometry and temperature distributions of the system and can be easily included with classical electrodynamics simulations. A specific applica…
Stem cell-based regeneration of the heart has focused much scientific and public attention being cardiac diseases the major cause of disability and death in industrialized countries. Innumerable efforts have been taken to unveil the mechanisms undergoing stem cell proliferation and fate, but much remains to be endeavo…
The Wilkinson's catalyst [RhCl(PPh(3))(3)] has been immobilized inside the pores of amine functionalized mesoporous silica material SBA-3 and The structure of the modified silica surface and the immobilized rhodium complex was determined by a combination of different solid-state NMR methods. The successful modificatio…
A number of homo[2] and homo[4] heterocalix[2]arene[2]triazines were synthesized through a general and good-yielding fragment coupling approach starting from cyanuric halides, aromatic and aliphatic diols, and diamines under very mild reaction conditions. While homo[2] tetraazacalix[2]arene[2]triazine gave a twisted a…
We present a theoretical framework for a quantitative understanding of the full doping dependence of the optical spectra of the cuprates. In accord with experimental observations, the computed spectra show how the high-energy charge-transfer (CT) gap features persist in the overdoped regime even after the midinfrared…
Maleic anhydride plasma polymers enable amine-containing biomolecules and polymers to be covalently coupled to a surface from an aqueous solution without any intermediate chemistry. The challenge in developing these functionally active plasma polymers lies in determining the optimal deposition conditions for producing…
2,5-dimethylfuran (DMF) is currently regarded as a potential alternative fuel to gasoline due to the development of new production technology. In this paper, the spray characteristics of DMF and its blends with gasoline were studied from a high pressure direct injection gasoline injector using the shadowgraph and Phas…
No-tillage and organic farming are important strategies to improve soil quality. This study aimed to quantify the effects of the tillage systems and organic management on total organic carbon (TOC), labile C (CL), and biological indicators in an Acrisol in north-eastern Brazil. Five systems were studied: NV, native ve…
A new type of collagen sponge was prepared as a tissue engineering scaffold using ice particulates as a template. The sponge has a hierarchical structure of large open pores on the top surface and interconnected small pores in the inner bulk body. The shape, size, and density of the surface large pores were determined…
Cycloserine (CS, 4-amino-3-isoxazolidone) is a cyclic amino acid mimic that is known to inhibit many essential pyridoxal 5'-phosphate (PLP)-dependent enzymes. Two CS enantiomers are known; D-cycloserine (DCS, also known as Seromycin) is a natural product that is used to treat resistant Mycobacterium tuberculosis infec…
Everything is connected: DFT calculations show the connection between the highlighted charge-transfer complexes of an oxidized organic photosensitizer (D+) and I−, as well as I2−, and the complete redox process: a two-step one-electron transfer pathway (A), as well as an alternative pathway (B), which involves D+ and…
We report a template-free process to fabricate (I 2 ) n -C-codoped meso/nanoporous TiO 2 nanocrystallites. I 2 nanoparticles in I 2 -hydrosol were used as seeds to initial the nucleation of a precursory TiO 2 shell formed by the hydrolysis of organotitanium molecules. The hybridized jumbles were further calcinated at…
Field-effect transistors built using the high superconducting transition temperature (high-Tc) superconductor YBa2Cu3O7–x as the active conductor and electrolyte as the gate dielectric (see figure) show substantial and relatively robust modulation of conductivity with large increases in Tc of up to 38 K.
Large-scale molecular-dynamics simulations have been employed to study defect generation and primary damage state in nanocrystalline (NC) SiC of average grain diameters from 5 to 21 nm. Primary knock-on atom (PKA) kinetic energies of 10 keV are simulated and cascade structures in NC SiC with a grain size smaller than…
To investigate the influence of spatial extended direction and flexibility of secondary ligand on the resulting structure, eight new ferrocene-containing complexes with various dimensionalities have been synthesized by the reactions of Cd II salts and 1,1′-bis(3-carboxy-1-oxopropyl)ferrocene (H 2 bfcs) with series of…
We report experimental evidence that hydrogen termination largely enhances the spin polarization of an ${\text{Fe}}_{3}{\text{O}}_{4}(100)$ surface. An in situ prepared ${\text{Fe}}_{3}{\text{O}}_{4}(100)/\text{MgO}(100)$ film surface was exposed to atomic hydrogen and its surface spin polarization $(P)$ was monitored…