Materials Literature
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The ability of particle-based coarse-grain potentials, derived using the recently proposed multiscale coarse-graining (MS-CG) methodology [S. Izvekov and G. A. Voth, J. Phys. Chem. B 109, 2469 (2005); J. Chem. Phys. 123, 134105 (2005)] to reconstruct atomistic free-energy surfaces in coarse-grain coordinates is discus…
We have studied the effect of dynamical correlations on the electronic structure of single Co adatoms on graphene monolayers with a recently developed method for nanoscopic materials that combines density-functional calculations with a fully dynamical treatment of the strongly interacting $3d$ electrons. The coupling…
The sign and value of the line tension has been measured from the size dependence of the contact angle of nanometer-size sessile fullerene (${\mathrm{C}}_{60}$) droplets on the planar ${\mathrm{SiO}}_{2}$ interface, measured with atomic force microscopy (AFM). Analysis according to the modified Young's equation indica…
Spectroscopic vis-ellipsometry and broadband dielectric spectroscopy (BDS) are combined to study the glassy dynamics of thin (≥10 nm) layers of atactic poly(methyl methacrylate) (PMMA) annealed and measured under identical conditions. In order to unravel a possible effect of the underlying substrate, the interfacial i…
The exchange kinetics of octylamine between a free state and a state bound to the surface of CdSe quantum dots is analyzed using nuclear magnetic resonance (NMR) spectroscopy in solution. On the basis of 1D 1 H and DOSY and NOESY spectroscopy, we find that all octylamine molecules present interact with the CdSe quantu…
Using the pseudopotential density functional method as well as equilibrium thermodynamic functions, we explore the process of releasing H2 molecules adsorbed on a transition metal atom caused by the hydrogen-ammonia partial pressure difference. The H2 molecules bind to a transition metal atom at H2 pressure-NH3 pressu…
The coupling between magnetic order and ferroelectricity has been under intense investigation in a wide range of transition-metal oxides. The most direct coupling is obtained in so-called magnetically induced multiferroics where ferroelectricity arises directly from magnetic order that breaks spatial inversion symmetr…
Carbon nanotubes (CNT) filled with ferromagnetic metals like iron, cobalt or nickel are new and very interesting nanostructured materials with a number of unique properties. In this paper we give an overview about different chemical vapor deposition (CVD) methods for their synthesis and discuss the influence of select…
We have undertaken theoretical studies of spin and orbital magnetic moments as well as magnetic anisotropy energies for ${M}_{13}$ $(M=\text{Fe},\text{Co},\text{Ni})$ and ${M}_{13}{\text{Pt}}_{n}$ $(n=3,4,5,20)$ clusters including the spin-orbit coupling in the framework of density functional theory. For all ${M}_{13}…
The decomposition pathway in LiBH 4 −MgH 2 reactive hydride composites was investigated systematically as a function of pressure and temperature. Individual decomposition of MgH 2 and LiBH 4 is observed at higher temperatures and low pressures ( T ≥ 450 °C and p (H 2 ) ≤ 3 bar), whereas simultaneous desorption of H 2…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion Hamiltonians. Some of the key QMC achievements include direct treatment of electron correla…
We performed analytical calculations of the current-voltage and strain-voltage response of the heterostructure like "charged SPM tip electrode / gap / ionic-semiconductor film" caused by the local changes of (a) ions concentration (stoichiometry contribution); (b) acceptors (donors) charge state (recharging contributi…
Cuprous oxide is widely known to be a native p -type semiconductor. Despite this, reports of electrodeposited films of n -type Cu 2 O continue to appear in the literature, with oxygen vacancies commonly implicated as the electron-donating defect. Through first-principles calculations, we demonstrate conclusively that…
Wood cellulose can be used for producing biofuels and biopolymers, thus offering a solution to global concerns on the excessive use of fossil fuels. This requires a cellulose solvent that also allows the ecofriendly processing of selective wood components. Some ionic liquids (ILs) have shown promising results as cellu…
In this work, we report for the first time, the synthesis of several carbon nanotube (CNT)/polyaniline (PANI) nanocomposites obtained through interfacial polymerization, in which the resulting material is obtained directly as a transparent and freestanding film at the water−toluene interface. The films are obtained sp…
For early cancer diagnosis and treatment, a nanocarrier system is designed and developed with key components uniquely structured at nanoscale according to medical requirements. For imaging, quantum dots with emissions in the near-infrared range (∼800 nm) are conjugated onto the surface of a nanocomposite consisting of…
Multilayered ZnO nanosheets with three-dimensional (3D) porous architectures were synthesized by calcining a layered precursor of zinc hydroxide carbonate. The structural properties were investigated using X-ray diffraction, scanning electron microscopy, transmission electron microscopy, and selected-area electron dif…
This report illustrates a new strategy in designing antibacterial agents--a series of commercially available compounds, amino-substituted pyrimidines (themselves completely inactive as antibiotics), when presented on gold nanoparticles (NPs), show antibacterial activities against multidrug-resistant clinical isolates,…
Optical nanoantennas are capable of enhancing the near-field intensity and confining optical energy within a small spot size. We report a novel metal-dielectric-metal coupled-nanorods antenna integrated on the facet of a quantum-cascade laser. Finite-difference time-domain simulations showed that, for dielectric thick…
In Escherichia coli and many other bacterial species, the glycolytic enzyme enolase is a component of the multi-enzyme RNA degradosome, an assembly that is involved in RNA processing and degradation. Enolase is recruited into the degradosome through interactions with a small recognition motif located within the degrad…