Search results for "NICS"

Metallic Conductivity in a Polyoxovanadate Radical Salt of Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF): Synthesis, Structure, and Physical Chara…

2004

The first radical salt of the polyoxometalate cluster [P2W18O62]6⊖with bis(ethylenedithio)tetrathiafulvalene (ET): ET11[P2W18O62] · 3H2O

1996

Growth Mechanism and Surface Functionalization of Metal Chalcogenides Nanostructures

2014

Following the discovery of carbon fullerenes and nanotubes (NTs), nanostructured materials and their synthesis have attracted tremendous attention due to their superior mechanical properties, their unique electronic behavior, and their high potential in making technologically advanced nanodevices. Among different classes, layered metal chalcogenides nanostructures are of interest for a variety of applications ranging from nanoelectronics or as source materials for energy applications, nanotribology and in heterogeneous catalysis. These nanoparticles are metastable phases. Therefore, equilibrium methods are necessary to prevent the formation of the thermodynamically stable bulk phase. On the…

Thermal and optical properties of 4H-pyran-4-ylidene fragment and bis-styryl and triphenyl groups containing derivatives

2014

Small D-π-A type organic molecules with incorporated 4H-pyan-4-ylidene (pyranylidene) fragment in their structures show potential in organic photonics - such as materials for organic light emitting diode application studies and organic solid state lasers. Additional incorporation of bulky triphenyl- groups in their structures gives them the ability to form thin amorphous solid films from volatile non-polar organic solvents. Unfortunately, there is still no clear relation between compound organic structures and their thermal and optical properties. In order to investigate the above mentioned regularities we have synthesized a series of tripheyl- group containing derivates of 2,6-bis-styryl-4…

Studies on the interaction of phosphate anions with N-functionalised polyaza[n]paracyclophanes: the role of N-methylation.

2004

The synthesis and interaction of N,N',N'',N'''-tetramethyl-2,6,9,13-tetraaza[14]paracyclophanes (B323Me(4)) with nucleotides and inorganic phosphates is described. An easy methodology is used to define thermodynamic selectivity. The interaction of B323Me4 and ATP has been monitored by (1)H, (31)P NMR and by molecular mechanics, ruling out the possibility of the participation of pi-stacking interactions. Results show that N-methylation is accompanied by a strong increase in the interaction of the resulting macrocycle with ATP.

Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces.

2021

The recent pandemic triggered numerous societal efforts aimed to control and limit the spread of SARS-CoV-2. One of these aspects is related on how the virion interacts with inanimate surfaces, which might be the source of secondary infection. Although recent works address the adsorption of the spike protein on surfaces, there is no information concerning the long-range interactions between spike and surfaces, experimented by the virion when is dispersed in the droplet before its possible adsorption. Some descriptors, namely the interaction potentials per single protein and global potentials, were calculated in this work. These descriptors, evaluated for the closed and open states of the sp…

Photoactive Hybrid Materials based on Conjugated Porous Polymers and Inorganic Nanoparticles

2021

This review explores the current state‐of‐the‐art for functional photoactive hybrids containing inorganic nanoparticles (magnetic and metal) and conjugated organic porous polymers (CPPs). Albeit new in the field, with the first hybrid material of this kind reported in 2012, those materials have gained increasing interest in applications such as sensing, heterogeneous catalysis, photocatalysis, and lithium‐ion batteries (LIBs). This review describes the two main synthetic strategies for those materials, namely, 1) using the chemical and morphological features (e.g., porosity and complexation sites) of CPPs to in situ form nanoparticles and 2) fabricating the nanoparticle for templating CPPs.…

Phase selective synthesis of ZnS nanoparticles from structurally new dithiocarbamate precursor

2015

Abstract A phase selective solvothermal synthesis of ZnS (wurzite) nanoparticles with a flower-like morphology using a dithiocarbamate precursor, [Zn(4-dpmpzdtc)2(dpmpz)] (1) (where, dpmpz=(diphenylmethyl)piperazine), is described. The nanoparticles were identified as ZnS (wurzite) with the particle size of about 3 to 10 nm by scanning and transmission electron microscopy as well as powder X-ray diffraction (XRD). In addition, the precursor complex 1 was characterized using single crystal X-ray diffraction.

Electrical Behaviour of Heterobimetallic [MM′(EtCS2)4] (MM′=NiPd, NiPt, PdPt) and MM′X-Chain Polymers [PtM(EtCS2)4I] (M=Ni, Pd)

2012

Herein, we report the isolation of new heterobimetallic complexes [Ni0.6Pd1.4ACHTUNGTRENUNG(EtCS2)4] (1), [NiPtACHTUNGTRENUNG(EtCS2)4] (2) and [Pd0.4Pt1.6ACHTUNGTRENUNG(EtCS2)4] (3), which were constructed by using transmetallation procedures. Subsequent oxidation with iodine furnished the MM'X monodimensional chains [Ni0.6Pt1.4ACHTUNGTRENUNG(EtCS2)4I] (4) and [Ni0.1Pd0.3Pt1.6ACHTUNGTRENUNG(EtCS2)4I] (5). The physical properties of these systems were investigated and the chain structures 4 and 5 were found to be reminiscent of the parent [Pt2ACHTUNGTRENUNG(EtCS2)4I] species. However, they were more sensitively dependent on the localised nature of the charge on the Ni ion, which caused spont…

The Nonlocal Correlation Density Functional VV10

2015

Abstract In this chapter, we review the most relevant attempts to merge the Vydrov and van Voorhis nonlocal density-dependent functional kernel (VV10) with modern density functionals to accurately describe van der Waals interactions with a reasonable computational cost. The chapter is organized by providing first an introduction of the relevance of van der Waals interactions and the difficulties of common density functionals to describe these forces. Second, the historical developments that eventually give rise to the most modern formulation of the nonlocal density functional VV10 are briefly addressed. Then, an overview of its technical formulation, adjustable parameters, and implementatio…